Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32423.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= 32425. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 15-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73265 -1.59503 2.61125 F -3.54874 -0.87115 1.76023 F -6.95274 -0.96861 -1.44811 O -0.78743 0.27038 -1.24896 N -2.15631 1.99879 0.76561 N 1.5563 -1.05877 0.24515 N -1.94713 2.72995 -0.34773 N -3.76309 3.484 0.75825 N 8.65368 0.85728 -1.71482 C -1.50151 -0.19876 -0.13466 C -0.87468 -1.56417 0.27178 C -1.35432 0.81948 1.02125 C -2.97805 -0.40366 -0.48704 C -0.77529 -2.50149 -0.9342 C 0.48544 -1.38326 0.8938 C -3.93429 -0.73548 0.46954 C -3.429 -0.27088 -1.80071 C 2.65037 -0.95139 1.07853 C -5.27372 -0.93003 0.18301 C -4.76478 -0.45917 -2.14161 C -3.25034 2.45248 1.40094 C 2.39105 -1.2019 2.39815 C -5.66484 -0.78506 -1.13973 C 3.95146 -0.57597 0.49443 C -2.93388 3.60937 -0.30507 C 5.1388 -0.66511 1.23067 C 4.00037 -0.11834 -0.8277 C 6.34963 -0.29562 0.66721 C 5.20809 0.25199 -1.39991 C 6.38747 0.16649 -0.65308 C 7.64302 0.54928 -1.24225 H -1.53824 -1.99764 1.02869 H -0.30316 1.11236 1.08594 H -1.67622 0.40007 1.97473 H -0.09701 -2.07162 -1.67173 H -1.75765 -2.64537 -1.39012 H -0.3878 -3.47358 -0.62175 H -0.99036 1.21677 -1.35135 H -2.69987 -0.02264 -2.56317 H -5.98309 -1.18223 0.96081 H -5.11455 -0.35718 -3.16164 H -3.62037 2.00421 2.31264 H 3.06778 -1.16843 3.23863 H -3.05162 4.36712 -1.06579 H 5.12232 -1.03994 2.24888 H 3.07669 -0.05853 -1.39201 H 7.26944 -0.36726 1.23683 H 5.24713 0.60909 -2.42303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.748 estimate D2E/DX2 ! ! R2 R(1,22) 1.7176 estimate D2E/DX2 ! ! R3 R(2,16) 1.3539 estimate D2E/DX2 ! ! R4 R(3,23) 1.337 estimate D2E/DX2 ! ! R5 R(4,10) 1.4042 estimate D2E/DX2 ! ! R6 R(4,38) 0.9733 estimate D2E/DX2 ! ! R7 R(5,7) 1.3483 estimate D2E/DX2 ! ! R8 R(5,12) 1.4489 estimate D2E/DX2 ! ! R9 R(5,21) 1.344 estimate D2E/DX2 ! ! R10 R(6,15) 1.2934 estimate D2E/DX2 ! ! R11 R(6,18) 1.3795 estimate D2E/DX2 ! ! R12 R(7,25) 1.3224 estimate D2E/DX2 ! ! R13 R(8,21) 1.3191 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1574 estimate D2E/DX2 ! ! R16 R(10,11) 1.5564 estimate D2E/DX2 ! ! R17 R(10,12) 1.5475 estimate D2E/DX2 ! ! R18 R(10,13) 1.5318 estimate D2E/DX2 ! ! R19 R(11,14) 1.5306 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.096 estimate D2E/DX2 ! ! R22 R(12,33) 1.0931 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3927 estimate D2E/DX2 ! ! R25 R(13,17) 1.3952 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0925 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.3914 estimate D2E/DX2 ! ! R31 R(17,39) 1.0838 estimate D2E/DX2 ! ! R32 R(18,22) 1.368 estimate D2E/DX2 ! ! R33 R(18,24) 1.4748 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0825 estimate D2E/DX2 ! ! R36 R(20,23) 1.3857 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0812 estimate D2E/DX2 ! ! R39 R(22,43) 1.0796 estimate D2E/DX2 ! ! R40 R(24,26) 1.3999 estimate D2E/DX2 ! ! R41 R(24,27) 1.3999 estimate D2E/DX2 ! ! R42 R(25,44) 1.0802 estimate D2E/DX2 ! ! R43 R(26,28) 1.3857 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3868 estimate D2E/DX2 ! ! R46 R(27,46) 1.0841 estimate D2E/DX2 ! ! R47 R(28,30) 1.3993 estimate D2E/DX2 ! ! R48 R(28,47) 1.0843 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0844 estimate D2E/DX2 ! ! R51 R(30,31) 1.4388 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2505 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5968 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.08 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4853 estimate D2E/DX2 ! ! A5 A(12,5,21) 129.9346 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9132 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6045 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5293 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.189 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.939 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6308 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1133 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.326 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.582 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.954 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.4743 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4688 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8903 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.9532 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.9973 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.5566 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.9428 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6976 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.1784 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.8425 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.587 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.3927 estimate D2E/DX2 ! ! A28 A(10,13,17) 121.0258 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5807 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3853 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5521 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0415 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.2088 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8881 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.7354 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.9572 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.2515 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.7899 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.8919 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.3269 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7799 estimate D2E/DX2 ! ! A42 A(13,17,20) 121.877 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8225 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.298 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.718 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7008 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.5781 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1189 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.2246 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6564 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5718 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.8707 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.5575 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.4919 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.4941 estimate D2E/DX2 ! ! A56 A(8,21,42) 127.0137 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1589 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.047 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7913 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5078 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4208 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0714 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.5847 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2147 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.2006 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.8752 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.6758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4482 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.6835 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1716 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.1388 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.4906 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6776 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8317 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.692 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.6664 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6402 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.8505 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.5717 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5777 estimate D2E/DX2 ! ! A81 A(28,30,29) 120.0805 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.8557 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.0634 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9276 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9734 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3911 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.2105 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4216 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.0183 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9445 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.8204 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.937 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.5954 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9264 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6765 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0729 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.8601 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.2976 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.9531 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.1659 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.277 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9177 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.9976 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.1972 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2407 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.3445 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.1 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4973 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3103 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3566 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0022 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2036 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4225 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9173 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.173 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.6563 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7939 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5378 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.7086 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.8413 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7827 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.3881 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.8382 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.9786 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.2341 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.0152 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.738 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.0492 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -48.7319 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.8084 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.0212 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 72.1977 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.4594 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 6.882 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.7223 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -110.9362 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -52.674 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 127.6675 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.6739 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.6186 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.745 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.0662 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.6413 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.5148 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.811 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8965 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.2299 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 106.7959 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -72.7608 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -129.7681 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 50.6753 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -9.8269 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 170.6164 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.5766 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.8497 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7506 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.1769 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6934 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2692 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0158 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.4084 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7645 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1024 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1846 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.6823 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.125 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9282 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.5352 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.518 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3907 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9937 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7324 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.348 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.165 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.8906 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.5168 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -168.4276 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9126 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0306 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2211 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.8357 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9395 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1178 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0085 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9341 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.3972 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.5051 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5473 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5505 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.4774 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.4308 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4684 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.6234 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2546 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8373 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8523 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7303 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0994 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8389 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9943 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0674 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1215 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9122 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4655 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3253 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.989 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8624 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0721 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732650 -1.595030 2.611248 2 9 0 -3.548735 -0.871154 1.760225 3 9 0 -6.952735 -0.968607 -1.448112 4 8 0 -0.787426 0.270378 -1.248961 5 7 0 -2.156310 1.998789 0.765610 6 7 0 1.556297 -1.058772 0.245148 7 7 0 -1.947132 2.729954 -0.347727 8 7 0 -3.763091 3.483995 0.758254 9 7 0 8.653678 0.857281 -1.714823 10 6 0 -1.501512 -0.198763 -0.134663 11 6 0 -0.874683 -1.564166 0.271783 12 6 0 -1.354322 0.819475 1.021252 13 6 0 -2.978047 -0.403661 -0.487044 14 6 0 -0.775294 -2.501490 -0.934199 15 6 0 0.485442 -1.383264 0.893798 16 6 0 -3.934287 -0.735483 0.469542 17 6 0 -3.429003 -0.270882 -1.800705 18 6 0 2.650373 -0.951388 1.078530 19 6 0 -5.273725 -0.930031 0.183009 20 6 0 -4.764783 -0.459168 -2.141609 21 6 0 -3.250339 2.452483 1.400941 22 6 0 2.391045 -1.201899 2.398147 23 6 0 -5.664837 -0.785055 -1.139725 24 6 0 3.951460 -0.575968 0.494427 25 6 0 -2.933884 3.609367 -0.305066 26 6 0 5.138804 -0.665112 1.230668 27 6 0 4.000367 -0.118342 -0.827703 28 6 0 6.349634 -0.295624 0.667213 29 6 0 5.208086 0.251986 -1.399905 30 6 0 6.387467 0.166487 -0.653081 31 6 0 7.643019 0.549277 -1.242252 32 1 0 -1.538240 -1.997642 1.028685 33 1 0 -0.303164 1.112363 1.085940 34 1 0 -1.676219 0.400066 1.974729 35 1 0 -0.097006 -2.071624 -1.671728 36 1 0 -1.757652 -2.645369 -1.390118 37 1 0 -0.387803 -3.473580 -0.621753 38 1 0 -0.990355 1.216773 -1.351346 39 1 0 -2.699870 -0.022639 -2.563169 40 1 0 -5.983092 -1.182229 0.960810 41 1 0 -5.114552 -0.357183 -3.161643 42 1 0 -3.620370 2.004208 2.312643 43 1 0 3.067780 -1.168425 3.238626 44 1 0 -3.051621 4.367117 -1.065790 45 1 0 5.122319 -1.039936 2.248881 46 1 0 3.076695 -0.058533 -1.392006 47 1 0 7.269439 -0.367257 1.236829 48 1 0 5.247133 0.609093 -2.423032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424759 0.000000 3 F 8.714124 4.678690 0.000000 4 O 4.548801 4.240651 6.291723 0.000000 5 N 4.966689 3.341359 6.059018 2.986594 0.000000 6 N 2.562108 5.328415 8.676341 3.080915 4.837666 7 N 5.885767 4.469516 6.320306 2.864726 1.348287 8 N 7.031484 4.474060 5.904875 4.817762 2.188067 9 N 9.352615 12.804778 15.715124 9.470793 11.149504 10 C 3.805400 2.869465 5.659827 1.404162 2.463430 11 C 2.838586 3.137878 6.344718 2.384497 3.818518 12 C 3.565582 2.867012 6.374733 2.403486 1.448903 13 C 4.978759 2.365259 4.128070 2.415298 2.831282 14 C 3.957999 4.196414 6.385500 2.789709 5.004904 15 C 1.748025 4.157828 7.809159 2.991010 4.293433 16 C 5.206345 1.353854 3.583681 3.723942 3.274920 17 C 6.207902 3.613154 3.609408 2.752329 3.654740 18 C 2.537944 6.236993 9.929950 4.327631 5.648510 19 C 6.512688 2.338091 2.341179 4.859876 4.316907 20 C 7.355379 4.107653 2.351085 4.141066 4.614933 21 C 5.806152 3.356291 5.790397 4.224867 1.344018 22 C 1.717626 5.983086 10.107144 5.056844 5.795517 23 C 7.460141 3.590962 1.336965 4.991494 4.867222 24 C 3.984991 7.611984 11.082829 5.119838 6.633835 25 C 7.002436 4.971774 6.198029 4.080082 2.084450 26 C 4.710089 8.706102 12.388434 6.491834 7.780189 27 C 4.968397 8.015799 11.003559 4.821983 6.702653 28 C 6.084261 9.975150 13.486309 7.411458 8.810511 29 C 6.287316 9.377088 12.222019 5.997440 7.872427 30 C 6.762821 10.277590 13.411991 7.200344 8.852465 31 C 8.197604 11.674239 14.675912 8.435060 10.107395 32 H 2.797060 2.417895 6.042366 3.300804 4.052491 33 H 3.275584 3.862995 7.414085 2.528875 2.079065 34 H 3.191898 2.273396 6.436671 3.346483 2.061158 35 H 4.388548 5.013368 6.947494 2.477980 5.172003 36 H 4.828638 4.034907 5.459284 3.076174 5.135591 37 H 3.903417 4.736869 7.075033 3.817108 5.916013 38 H 5.155301 4.537248 6.351002 0.973307 2.540178 39 H 6.405404 4.486902 4.497229 2.338898 3.932226 40 H 6.927881 2.581071 2.605522 5.829931 4.980084 41 H 8.309531 5.190446 2.586299 4.772442 5.452074 42 H 5.656188 2.928823 5.838284 4.869986 2.129979 43 H 2.455286 6.786185 11.064184 6.088613 6.590764 44 H 7.961690 5.972685 6.620786 4.684378 3.124834 45 H 4.439441 8.686452 12.628530 6.991202 8.025733 46 H 4.886861 7.381953 10.070792 3.880731 6.022642 47 H 6.791617 10.842543 14.485882 8.455697 9.729592 48 H 7.112151 9.851805 12.340032 6.157034 8.179833 6 7 8 9 10 6 N 0.000000 7 N 5.194224 0.000000 8 N 7.013979 2.255987 0.000000 9 N 7.608256 10.851407 12.930270 0.000000 10 C 3.199073 2.970077 4.413020 10.331506 0.000000 11 C 2.483102 4.469162 5.836393 10.029939 1.556418 12 C 3.549909 2.423934 3.601528 10.375336 1.547454 13 C 4.639564 3.301778 4.157034 11.764117 1.531767 14 C 2.984730 5.393066 6.900533 10.039733 2.543463 15 C 1.293357 4.937344 6.462091 8.862563 2.531553 16 C 5.504669 4.077495 4.232807 12.874984 2.563499 17 C 5.446054 3.648576 4.556203 12.135539 2.548748 18 C 1.379514 6.059995 7.804340 6.863948 4.390493 19 C 6.831518 4.974273 4.700696 14.169291 3.855549 20 C 6.783228 4.618189 4.996111 13.489636 3.839867 21 C 6.063705 2.198449 1.319082 12.407992 3.527829 22 C 2.313589 6.466767 7.906974 7.770284 4.751148 23 C 7.357824 5.177246 5.044180 14.423865 4.322865 24 C 2.456022 6.814083 8.721651 5.389419 5.502085 25 C 6.500460 1.322447 1.354235 11.993039 4.072172 26 C 3.736385 8.014256 9.832700 4.831970 6.795249 27 C 2.829999 6.611801 8.704216 4.836541 5.545939 28 C 4.872024 8.889350 10.796343 3.508832 7.892584 29 C 4.214244 7.644903 9.776786 3.512500 6.842713 30 C 5.064413 8.725259 10.771794 2.596190 7.914427 31 C 6.468877 9.875552 11.946294 1.157420 9.241686 32 H 3.327396 4.940837 5.922114 10.934012 2.142590 33 H 2.979657 2.715627 4.207507 9.387990 2.155217 34 H 3.945734 3.300844 3.917329 10.978552 2.199694 35 H 2.726480 5.313294 7.085894 9.227937 2.800502 36 H 4.021647 5.478739 6.797528 10.989531 2.761821 37 H 3.219059 6.402377 7.855243 10.084619 3.493141 38 H 3.769925 2.052411 4.156774 9.657573 1.935288 39 H 5.203381 3.612695 4.945581 11.419151 2.713802 40 H 7.574285 5.771171 5.171371 15.018444 4.717184 41 H 7.523209 5.242241 5.652140 13.897207 4.716117 42 H 6.360367 3.225523 2.150875 12.968738 3.915603 43 H 3.355222 7.294425 8.628908 7.735787 5.761749 44 H 7.238214 2.101384 2.147843 12.237411 4.910916 45 H 4.090454 8.422089 10.081589 5.637453 7.089710 46 H 2.447930 5.839950 7.997237 5.660889 4.749795 47 H 5.839659 9.851331 11.695208 3.482508 8.879131 48 H 4.850075 7.782184 9.978466 3.488224 7.171713 11 12 13 14 15 11 C 0.000000 12 C 2.544308 0.000000 13 C 2.519272 2.531304 0.000000 14 C 1.530636 3.897162 3.074566 0.000000 15 C 1.506509 2.872810 3.855140 2.486254 0.000000 16 C 3.176004 3.062433 1.392680 3.881817 4.487050 17 C 3.534451 3.668327 1.395241 3.573320 4.880637 18 C 3.667746 4.379134 5.867720 4.264867 2.215303 19 C 4.445400 4.373230 2.448709 4.894233 5.820537 20 C 4.709391 4.823885 2.435794 4.641653 6.134534 21 C 4.801272 2.530960 3.434558 6.010040 5.378309 22 C 3.913776 4.473205 6.147248 4.776941 2.434601 23 C 5.054201 5.081818 2.791110 5.186137 6.505306 24 C 4.931304 5.511454 7.000789 5.300076 3.581132 25 C 5.598081 3.469529 4.017395 6.511366 6.168908 26 C 6.155468 6.663973 8.300733 6.560144 4.720487 27 C 5.202441 5.742023 6.992547 5.338321 4.113185 28 C 7.345497 7.792286 9.399448 7.628562 5.968505 29 C 6.564528 7.017781 8.262927 6.602980 5.498953 30 C 7.522590 7.947646 9.384321 7.648678 6.295114 31 C 8.905627 9.281627 10.690438 8.959357 7.715461 32 H 1.095952 2.823124 2.628926 2.165378 2.119185 33 H 2.855397 1.093115 3.453637 4.166990 2.624304 34 H 2.720421 1.090248 2.898458 4.206252 3.003574 35 H 2.153957 4.146256 3.533550 1.090325 2.719377 36 H 2.170380 4.240581 2.707427 1.092516 3.441025 37 H 2.163636 4.697227 4.018944 1.092122 2.725596 38 H 3.222041 2.433010 2.706242 3.747765 3.738829 39 H 3.707366 3.920170 2.129050 3.535850 4.893683 40 H 5.168798 5.043410 3.425309 5.696724 6.472004 41 H 5.587639 5.746344 3.423491 5.328107 6.989948 42 H 4.943400 2.864656 3.748154 6.240012 5.508700 43 H 4.949928 5.331368 7.142654 5.827414 3.494688 44 H 6.458195 4.452228 4.806317 7.237178 7.029771 45 H 6.336227 6.849187 8.573568 6.859299 4.843011 46 H 4.544063 5.121389 6.131718 4.584261 3.700595 47 H 8.287981 8.707701 10.391537 8.601514 6.868228 48 H 7.032902 7.448930 8.510423 6.939883 6.135515 16 17 18 19 20 16 C 0.000000 17 C 2.371748 0.000000 18 C 6.616285 6.761057 0.000000 19 C 1.383490 2.787938 7.974569 0.000000 20 C 2.753940 1.391393 8.099143 2.425816 0.000000 21 C 3.390931 4.207039 6.819728 4.125391 4.829173 22 C 6.629245 7.236720 1.367990 7.983073 8.506874 23 C 2.363684 2.387514 8.607615 1.386943 1.385666 24 C 7.887399 7.735111 1.474769 9.237228 9.106878 25 C 4.525323 4.187889 7.341577 5.130225 4.824734 26 C 9.105232 9.096810 2.509460 10.468454 10.464019 27 C 8.063649 7.494367 2.479954 9.364249 8.869632 28 C 10.295221 10.085285 3.779384 11.650725 11.465012 29 C 9.383651 8.662179 3.759341 10.666356 10.025666 30 C 10.421729 9.892998 4.267785 11.742436 11.268533 31 C 11.773481 11.116393 5.706535 13.079067 12.481160 32 H 2.765272 3.816036 4.317593 3.976029 4.777891 33 H 4.120623 4.474031 3.603124 5.449141 5.726502 34 H 2.941756 4.216198 4.620498 4.233375 5.217447 35 H 4.592933 3.789658 4.045607 5.616200 4.960740 36 H 3.441473 2.932607 5.328647 4.216620 3.793027 37 H 4.611469 4.571225 4.299178 5.566823 5.527621 38 H 3.974125 2.891720 4.884682 5.030931 4.204712 39 H 3.351010 1.083795 6.538321 3.871638 2.152240 40 H 2.153724 3.870386 8.637353 1.082488 3.410586 41 H 3.836879 2.168104 8.867142 3.397085 1.083148 42 H 3.316847 4.704497 7.041364 3.984806 5.217113 43 H 7.542162 8.270951 2.210735 8.886750 9.528852 44 H 5.401192 4.711003 8.086862 5.878522 5.233100 45 H 9.234763 9.492929 2.736435 10.599889 10.833673 46 H 7.285430 6.521981 2.661295 8.542230 7.887407 47 H 11.236004 11.121716 4.658545 12.599929 12.499792 48 H 9.719740 8.742825 4.630248 10.947548 10.072678 21 22 23 24 25 21 C 0.000000 22 C 6.795156 0.000000 23 C 4.771419 8.808379 0.000000 24 C 7.865061 2.539849 9.756400 0.000000 25 C 2.085422 7.668801 5.240773 8.097171 0.000000 26 C 8.951319 3.033369 11.061275 1.399923 9.262718 27 C 8.009290 3.764322 9.693195 1.399943 7.890044 28 C 10.012489 4.414509 12.159444 2.420679 10.118201 29 C 9.177793 4.947191 10.925365 2.419320 8.874816 30 C 10.115932 5.210937 12.099599 2.793232 9.942943 31 C 11.369869 6.625885 13.374976 4.232002 11.050491 32 H 4.782622 4.236498 4.816759 5.695910 5.930031 33 H 3.252843 3.786352 6.107480 4.615428 3.884664 34 H 2.649434 4.391835 5.197443 5.900399 4.132650 35 H 6.312872 4.848784 5.739253 4.829005 6.495329 36 H 6.000518 5.800538 4.334693 6.358293 6.456205 37 H 6.885029 4.690664 5.945044 5.335843 7.533323 38 H 3.769561 5.598441 5.089487 5.571565 3.255229 39 H 4.705679 7.205743 3.376167 7.341339 4.283137 40 H 4.568674 8.496617 2.161315 9.963954 5.818892 41 H 5.673331 9.378635 2.138701 9.777898 5.352463 42 H 1.081237 6.813482 4.886581 8.203403 3.146458 43 H 7.510439 1.079581 9.776274 2.943217 8.450149 44 H 3.128909 8.522641 5.777477 8.712721 1.080161 45 H 9.111388 2.740141 11.309746 2.159696 9.645780 46 H 7.357793 4.017793 8.775298 2.142798 7.124745 47 H 10.892364 5.083701 13.157434 3.406421 11.058878 48 H 9.498836 5.889032 11.075270 3.405100 8.967523 26 27 28 29 30 26 C 0.000000 27 C 2.414930 0.000000 28 C 1.385681 2.790208 0.000000 29 C 2.786715 1.386774 2.424043 0.000000 30 C 2.408158 2.410367 1.399341 1.398569 0.000000 31 C 3.723059 3.726457 2.456168 2.458075 1.438771 32 H 6.811707 6.136295 8.077505 7.514771 8.386216 33 H 5.726725 4.867961 6.813038 6.106845 6.977350 34 H 6.937778 6.351850 8.161366 7.668360 8.484278 35 H 6.149462 4.616942 7.084066 5.798021 6.935068 36 H 7.638785 6.313237 8.688038 7.544287 8.648279 37 H 6.470111 5.527755 7.560020 6.767521 7.691252 38 H 6.911937 5.192691 7.761273 6.273264 7.484847 39 H 8.732169 6.922007 9.612669 7.997773 9.287836 40 H 11.137181 10.198043 12.368039 11.527030 12.548084 41 H 11.158787 9.412017 12.086831 10.489598 11.784038 42 H 9.220579 8.511323 10.363284 9.736269 10.598563 43 H 2.928201 4.302026 4.259638 5.302306 5.286558 44 H 9.883325 8.361014 10.636167 9.234105 10.339826 45 H 1.085137 3.401982 2.135878 3.871700 3.387837 46 H 3.390966 1.084059 3.874110 2.153906 3.399685 47 H 2.151363 3.874414 1.084267 3.403675 2.152793 48 H 3.871028 2.151432 3.403474 1.084361 2.151508 31 32 33 34 35 31 C 0.000000 32 H 9.794869 0.000000 33 H 8.299359 3.346763 0.000000 34 H 9.859991 2.581287 1.783982 0.000000 35 H 8.183004 3.061839 4.217227 4.679724 0.000000 36 H 9.929765 2.513623 4.729371 4.539108 1.779391 37 H 9.003472 2.495164 4.894308 4.838064 1.775526 38 H 8.659827 4.036978 2.534462 3.492878 3.422612 39 H 10.442570 4.260450 4.510923 4.671088 3.430438 40 H 13.911236 4.519537 6.127185 4.699026 6.509016 41 H 12.932956 5.748040 6.584146 6.227189 5.507715 42 H 11.900338 4.690268 3.647471 2.543065 6.700874 43 H 6.630353 5.175602 4.604271 5.153943 5.911279 44 H 11.357040 6.869302 4.772566 5.184012 7.110154 45 H 4.589939 6.838796 5.951528 6.954774 6.608851 46 H 4.609032 5.560352 4.351398 5.842552 3.768708 47 H 2.669352 8.959726 7.717277 9.008778 8.101178 48 H 2.671720 8.046782 6.585739 8.204681 6.025821 36 37 38 39 40 36 H 0.000000 37 H 1.775614 0.000000 38 H 3.937815 4.784850 0.000000 39 H 3.023663 4.585166 2.434563 0.000000 40 H 5.051929 6.249964 6.002391 4.954051 0.000000 41 H 4.432028 6.205250 4.771112 2.510135 4.292980 42 H 6.228862 7.004736 4.578411 5.359941 4.190858 43 H 6.847732 5.670742 6.574608 8.260717 9.333109 44 H 7.138242 8.292745 3.775583 4.651433 6.595140 45 H 7.946932 6.672676 7.444404 9.239987 11.180766 46 H 5.482940 4.925300 4.262506 5.894202 9.427522 47 H 9.673625 8.469765 8.799545 10.674543 13.280435 48 H 7.792653 7.187860 6.357990 7.973304 11.864956 41 42 43 44 45 41 H 0.000000 42 H 6.146263 0.000000 43 H 10.419794 7.460187 0.000000 44 H 5.564827 4.161805 9.306841 0.000000 45 H 11.598856 9.257726 2.284127 10.345848 0.000000 46 H 8.385543 7.926538 4.761795 7.566310 4.289964 47 H 13.141914 11.196837 4.722605 11.586226 2.467158 48 H 10.432821 10.149166 6.321671 9.210547 4.955971 46 47 48 46 H 0.000000 47 H 4.958345 0.000000 48 H 2.493901 4.293898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883680 0.0622828 0.0601676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0188922506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00517 SCF Done: E(RM062X) = -1794.87188927 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97218 -25.29082 -25.27619 -19.64822 -14.86567 Alpha occ. eigenvalues -- -14.80474 -14.77536 -14.76708 -14.76347 -10.65827 Alpha occ. eigenvalues -- -10.65343 -10.63989 -10.63173 -10.62876 -10.61162 Alpha occ. eigenvalues -- -10.60841 -10.60377 -10.59982 -10.59606 -10.59235 Alpha occ. eigenvalues -- -10.58553 -10.58381 -10.57964 -10.57771 -10.57702 Alpha occ. eigenvalues -- -10.57537 -10.57410 -10.57344 -10.56774 -10.56709 Alpha occ. eigenvalues -- -10.54306 -8.31845 -6.23817 -6.23597 -6.23409 Alpha occ. eigenvalues -- -1.38675 -1.37762 -1.21630 -1.16525 -1.09273 Alpha occ. eigenvalues -- -1.02642 -1.01828 -0.99074 -0.98521 -0.96155 Alpha occ. eigenvalues -- -0.93211 -0.90909 -0.89989 -0.87423 -0.86848 Alpha occ. eigenvalues -- -0.86496 -0.84559 -0.82476 -0.76781 -0.74525 Alpha occ. eigenvalues -- -0.73362 -0.72896 -0.72563 -0.71538 -0.69466 Alpha occ. eigenvalues -- -0.68781 -0.67288 -0.65774 -0.63939 -0.63213 Alpha occ. eigenvalues -- -0.62634 -0.61987 -0.60909 -0.59839 -0.58379 Alpha occ. eigenvalues -- -0.57961 -0.57476 -0.56866 -0.55764 -0.54846 Alpha occ. eigenvalues -- -0.54308 -0.53894 -0.53027 -0.52655 -0.51632 Alpha occ. eigenvalues -- -0.51280 -0.51035 -0.50644 -0.50241 -0.49505 Alpha occ. eigenvalues -- -0.48633 -0.47566 -0.47285 -0.46972 -0.46290 Alpha occ. eigenvalues -- -0.45135 -0.44336 -0.44162 -0.43463 -0.43313 Alpha occ. eigenvalues -- -0.43058 -0.42970 -0.42300 -0.41805 -0.41466 Alpha occ. eigenvalues -- -0.39840 -0.39665 -0.37429 -0.36362 -0.35781 Alpha occ. eigenvalues -- -0.35660 -0.34381 -0.34223 -0.33403 -0.32659 Alpha occ. eigenvalues -- -0.32193 -0.30738 -0.28150 Alpha virt. eigenvalues -- -0.03363 0.00231 0.01240 0.01751 0.02551 Alpha virt. eigenvalues -- 0.03811 0.04257 0.07966 0.08472 0.08853 Alpha virt. eigenvalues -- 0.11632 0.12217 0.13076 0.14111 0.15121 Alpha virt. eigenvalues -- 0.15323 0.15745 0.16541 0.17275 0.17984 Alpha virt. eigenvalues -- 0.18357 0.18663 0.18736 0.19319 0.20133 Alpha virt. eigenvalues -- 0.20697 0.20763 0.21142 0.22126 0.22609 Alpha virt. eigenvalues -- 0.22960 0.23059 0.24129 0.24429 0.24775 Alpha virt. eigenvalues -- 0.25302 0.25735 0.26015 0.27123 0.28541 Alpha virt. eigenvalues -- 0.28995 0.29143 0.29547 0.30747 0.31337 Alpha virt. eigenvalues -- 0.32707 0.33387 0.33718 0.34266 0.35899 Alpha virt. eigenvalues -- 0.36670 0.37012 0.37999 0.39148 0.40541 Alpha virt. eigenvalues -- 0.41203 0.41788 0.42464 0.44301 0.44612 Alpha virt. eigenvalues -- 0.47391 0.47626 0.48466 0.49309 0.52192 Alpha virt. eigenvalues -- 0.52664 0.53893 0.54143 0.54723 0.55729 Alpha virt. eigenvalues -- 0.55752 0.56001 0.56605 0.57175 0.57974 Alpha virt. eigenvalues -- 0.58069 0.58792 0.59050 0.59201 0.60169 Alpha virt. eigenvalues -- 0.60484 0.61459 0.61720 0.62216 0.62353 Alpha virt. eigenvalues -- 0.62568 0.63101 0.63579 0.63947 0.64478 Alpha virt. eigenvalues -- 0.65323 0.65547 0.66086 0.66415 0.67317 Alpha virt. eigenvalues -- 0.67897 0.69095 0.69589 0.70106 0.70299 Alpha virt. eigenvalues -- 0.70579 0.70999 0.71174 0.71493 0.72350 Alpha virt. eigenvalues -- 0.72995 0.74505 0.75425 0.76065 0.76846 Alpha virt. eigenvalues -- 0.77671 0.77776 0.78730 0.79537 0.80252 Alpha virt. eigenvalues -- 0.81049 0.81623 0.82524 0.82853 0.83016 Alpha virt. eigenvalues -- 0.83306 0.83849 0.83967 0.84799 0.85467 Alpha virt. eigenvalues -- 0.86280 0.86949 0.87206 0.87679 0.87899 Alpha virt. eigenvalues -- 0.88566 0.88832 0.89688 0.90043 0.90685 Alpha virt. eigenvalues -- 0.91132 0.91592 0.92331 0.92447 0.92676 Alpha virt. eigenvalues -- 0.93201 0.93690 0.94662 0.94873 0.95130 Alpha virt. eigenvalues -- 0.96359 0.97659 0.98074 0.98925 0.99599 Alpha virt. eigenvalues -- 0.99787 1.00719 1.01869 1.02315 1.03101 Alpha virt. eigenvalues -- 1.03674 1.04161 1.04735 1.05732 1.06342 Alpha virt. eigenvalues -- 1.07777 1.08444 1.08961 1.10826 1.12584 Alpha virt. eigenvalues -- 1.14127 1.15257 1.16495 1.17088 1.18388 Alpha virt. eigenvalues -- 1.18967 1.19721 1.20628 1.20996 1.21589 Alpha virt. eigenvalues -- 1.22914 1.23809 1.25270 1.26788 1.27154 Alpha virt. eigenvalues -- 1.27690 1.28527 1.28876 1.29782 1.31240 Alpha virt. eigenvalues -- 1.31877 1.32557 1.34091 1.35336 1.36528 Alpha virt. eigenvalues -- 1.37070 1.37714 1.38912 1.39535 1.40931 Alpha virt. eigenvalues -- 1.41445 1.41926 1.42095 1.42782 1.43190 Alpha virt. eigenvalues -- 1.43512 1.43713 1.44094 1.44844 1.45633 Alpha virt. eigenvalues -- 1.47794 1.48099 1.48598 1.49048 1.49251 Alpha virt. eigenvalues -- 1.50030 1.51548 1.52358 1.53906 1.54337 Alpha virt. eigenvalues -- 1.55655 1.57095 1.57197 1.57753 1.59113 Alpha virt. eigenvalues -- 1.60900 1.63128 1.65552 1.65631 1.66865 Alpha virt. eigenvalues -- 1.68000 1.69952 1.71372 1.72207 1.73948 Alpha virt. eigenvalues -- 1.75972 1.76709 1.78442 1.78782 1.79990 Alpha virt. eigenvalues -- 1.80578 1.80666 1.82011 1.82330 1.83615 Alpha virt. eigenvalues -- 1.84418 1.84734 1.85384 1.85703 1.85977 Alpha virt. eigenvalues -- 1.87173 1.87458 1.88864 1.89543 1.90263 Alpha virt. eigenvalues -- 1.90872 1.91347 1.92640 1.94172 1.95656 Alpha virt. eigenvalues -- 1.95842 1.96747 1.96873 1.97363 1.97622 Alpha virt. eigenvalues -- 1.98099 1.98507 1.99597 2.00037 2.00934 Alpha virt. eigenvalues -- 2.01299 2.01592 2.02539 2.02920 2.04017 Alpha virt. eigenvalues -- 2.04765 2.05225 2.05772 2.07746 2.08823 Alpha virt. eigenvalues -- 2.09187 2.09647 2.10233 2.10923 2.11526 Alpha virt. eigenvalues -- 2.12815 2.13349 2.13897 2.14250 2.15440 Alpha virt. eigenvalues -- 2.16206 2.16545 2.18645 2.19475 2.19883 Alpha virt. eigenvalues -- 2.21745 2.22125 2.24352 2.24859 2.25862 Alpha virt. eigenvalues -- 2.26841 2.27766 2.27977 2.28753 2.29372 Alpha virt. eigenvalues -- 2.30282 2.30447 2.30989 2.31992 2.32107 Alpha virt. eigenvalues -- 2.32876 2.34224 2.34314 2.35864 2.36164 Alpha virt. eigenvalues -- 2.38018 2.38334 2.38480 2.40118 2.40500 Alpha virt. eigenvalues -- 2.41742 2.42024 2.42677 2.43511 2.44187 Alpha virt. eigenvalues -- 2.44668 2.46383 2.47304 2.47933 2.48855 Alpha virt. eigenvalues -- 2.49901 2.50882 2.51467 2.51900 2.53002 Alpha virt. eigenvalues -- 2.53646 2.54861 2.55681 2.55762 2.57145 Alpha virt. eigenvalues -- 2.58557 2.59326 2.59681 2.60175 2.60432 Alpha virt. eigenvalues -- 2.60682 2.61283 2.61972 2.63453 2.64220 Alpha virt. eigenvalues -- 2.64716 2.66188 2.66710 2.67433 2.67739 Alpha virt. eigenvalues -- 2.68351 2.70028 2.70684 2.70767 2.71377 Alpha virt. eigenvalues -- 2.73690 2.74564 2.76306 2.76786 2.77951 Alpha virt. eigenvalues -- 2.78207 2.79545 2.80853 2.81538 2.84285 Alpha virt. eigenvalues -- 2.84626 2.86221 2.86484 2.87665 2.89458 Alpha virt. eigenvalues -- 2.90198 2.92056 2.92296 2.94067 2.96218 Alpha virt. eigenvalues -- 2.98256 2.98777 3.02442 3.05466 3.05538 Alpha virt. eigenvalues -- 3.06134 3.08082 3.10505 3.11449 3.13182 Alpha virt. eigenvalues -- 3.15796 3.18087 3.19618 3.19905 3.19993 Alpha virt. eigenvalues -- 3.22168 3.23799 3.26554 3.29156 3.30076 Alpha virt. eigenvalues -- 3.35132 3.35468 3.37136 3.39166 3.44806 Alpha virt. eigenvalues -- 3.45249 3.45774 3.46698 3.49580 3.50852 Alpha virt. eigenvalues -- 3.51489 3.55574 3.57191 3.77227 3.81937 Alpha virt. eigenvalues -- 3.82714 4.00613 4.04214 4.07175 4.09721 Alpha virt. eigenvalues -- 4.10125 4.11484 4.15057 4.16622 4.16907 Alpha virt. eigenvalues -- 4.18474 4.20348 4.24715 4.29501 4.33522 Alpha virt. eigenvalues -- 4.37823 4.38128 4.42848 4.43568 4.45060 Alpha virt. eigenvalues -- 4.45601 4.49955 4.53398 4.61666 4.64886 Alpha virt. eigenvalues -- 4.65014 4.77265 4.87620 4.91660 5.33387 Alpha virt. eigenvalues -- 5.75481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346662 -0.000086 -0.000000 0.000075 0.000119 -0.088303 2 F -0.000086 9.121717 -0.000001 0.000016 -0.001604 -0.000001 3 F -0.000000 -0.000001 9.088669 0.000000 -0.000000 -0.000000 4 O 0.000075 0.000016 0.000000 8.240254 -0.004374 0.002849 5 N 0.000119 -0.001604 -0.000000 -0.004374 6.809074 0.000011 6 N -0.088303 -0.000001 -0.000000 0.002849 0.000011 6.881840 7 N -0.000002 -0.000007 -0.000000 -0.013190 0.261120 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083282 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003985 0.001180 0.000000 0.229837 -0.044812 -0.003461 11 C -0.063185 -0.005289 -0.000000 -0.067196 0.003901 -0.066100 12 C 0.003540 -0.001187 -0.000000 -0.048985 0.233905 -0.003459 13 C -0.000248 -0.060942 0.000035 -0.061575 -0.015583 0.000020 14 C 0.003443 0.000088 -0.000000 -0.003497 -0.000093 -0.006387 15 C 0.312577 -0.000028 0.000000 -0.002960 0.000468 0.457242 16 C -0.000064 0.267797 0.003213 0.003071 0.000593 -0.000001 17 C 0.000004 0.002875 0.003119 -0.007243 0.000306 0.000003 18 C -0.085914 -0.000000 0.000000 0.000304 -0.000005 0.437725 19 C -0.000001 -0.039794 -0.039429 -0.000047 0.000044 0.000000 20 C -0.000000 -0.000011 -0.042468 0.000918 0.000016 0.000000 21 C -0.000004 0.000767 0.000000 -0.000180 0.376610 -0.000000 22 C 0.323288 0.000000 0.000000 -0.000013 -0.000001 -0.117148 23 C -0.000000 0.002385 0.288468 -0.000017 0.000018 0.000000 24 C 0.003639 0.000000 -0.000000 0.000021 -0.000000 -0.071184 25 C 0.000000 -0.000002 0.000000 0.000160 -0.120302 -0.000000 26 C 0.000235 0.000000 0.000000 0.000000 0.000000 0.004871 27 C 0.000113 -0.000000 0.000000 -0.000097 0.000000 -0.008626 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 0.000761 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 -0.000868 0.010258 0.000000 0.003207 0.000004 0.003871 33 H -0.002169 0.000201 0.000000 -0.000535 -0.037286 0.001625 34 H 0.002212 0.008681 0.000000 0.003602 -0.033588 0.000212 35 H 0.000224 -0.000001 -0.000000 0.006610 -0.000002 0.007270 36 H -0.000164 0.000005 0.000000 -0.000452 -0.000001 0.000285 37 H 0.000821 0.000000 0.000000 0.000227 0.000001 -0.000337 38 H 0.000006 0.000002 0.000000 0.293339 -0.006408 -0.000009 39 H -0.000000 -0.000020 -0.000021 0.016863 0.000033 -0.000000 40 H 0.000000 -0.000777 -0.001747 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001136 0.000003 -0.000001 0.000000 42 H -0.000000 0.001776 -0.000000 -0.000000 -0.045490 -0.000000 43 H -0.030114 0.000000 -0.000000 -0.000000 0.000000 0.003963 44 H 0.000000 -0.000000 0.000000 0.000003 0.005034 0.000000 45 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000010 46 H 0.000097 -0.000000 -0.000000 0.000416 -0.000000 0.013670 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 -0.003985 -0.063185 0.003540 2 F -0.000007 0.000027 0.000000 0.001180 -0.005289 -0.001187 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013190 -0.000009 -0.000000 0.229837 -0.067196 -0.048985 5 N 0.261120 -0.083282 0.000000 -0.044812 0.003901 0.233905 6 N 0.000002 0.000000 -0.000000 -0.003461 -0.066100 -0.003459 7 N 6.847351 -0.066633 -0.000000 -0.000044 0.000076 -0.059358 8 N -0.066633 6.737038 0.000000 -0.000125 0.000000 0.005311 9 N -0.000000 0.000000 6.695707 -0.000000 0.000000 0.000000 10 C -0.000044 -0.000125 -0.000000 4.935460 0.354415 0.339179 11 C 0.000076 0.000000 0.000000 0.354415 5.128669 -0.054561 12 C -0.059358 0.005311 0.000000 0.339179 -0.054561 5.029253 13 C -0.001006 -0.000765 -0.000000 0.282655 -0.071330 -0.071486 14 C -0.000001 0.000000 -0.000000 -0.045394 0.358249 0.005441 15 C -0.000019 0.000000 0.000000 -0.044622 0.318912 -0.008706 16 C 0.000074 -0.000318 0.000000 -0.047383 0.001108 -0.005370 17 C 0.000800 -0.000117 -0.000000 -0.041924 -0.004244 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35 H -0.000000 -0.000000 0.000000 0.000157 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 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.481491 -0.000000 0.001667 -0.000008 -0.000000 0.000000 44 H -0.000000 0.506836 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001667 -0.000000 0.557336 -0.000131 -0.004155 0.000016 46 H -0.000008 -0.000000 -0.000131 0.516607 0.000014 -0.003902 47 H -0.000000 -0.000000 -0.004155 0.000014 0.528272 -0.000133 48 H 0.000000 0.000000 0.000016 -0.003902 -0.000133 0.527238 Mulliken charges: 1 1 S 0.278043 2 F -0.308026 3 F -0.298702 4 O -0.591405 5 N -0.298425 6 N -0.451089 7 N -0.323800 8 N -0.494638 9 N -0.489075 10 C 0.235622 11 C -0.126219 12 C -0.086497 13 C 0.001873 14 C -0.346295 15 C 0.039784 16 C 0.313778 17 C -0.144437 18 C 0.243169 19 C -0.219820 20 C -0.173998 21 C 0.271891 22 C -0.380857 23 C 0.354761 24 C 0.064381 25 C 0.217366 26 C -0.148886 27 C -0.141882 28 C -0.111220 29 C -0.106103 30 C 0.050380 31 C 0.248255 32 H 0.137083 33 H 0.183559 34 H 0.160982 35 H 0.163939 36 H 0.129693 37 H 0.132950 38 H 0.359110 39 H 0.159961 40 H 0.170199 41 H 0.157575 42 H 0.183278 43 H 0.185689 44 H 0.165194 45 H 0.138695 46 H 0.169516 47 H 0.161830 48 H 0.162818 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278043 2 F -0.308026 3 F -0.298702 4 O -0.232296 5 N -0.298425 6 N -0.451089 7 N -0.323800 8 N -0.494638 9 N -0.489075 10 C 0.235622 11 C 0.010864 12 C 0.258043 13 C 0.001873 14 C 0.080288 15 C 0.039784 16 C 0.313778 17 C 0.015524 18 C 0.243169 19 C -0.049621 20 C -0.016423 21 C 0.455169 22 C -0.195168 23 C 0.354761 24 C 0.064381 25 C 0.382560 26 C -0.010192 27 C 0.027635 28 C 0.050610 29 C 0.056715 30 C 0.050380 31 C 0.248255 Electronic spatial extent (au): = 17284.8670 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2795 Y= -2.7108 Z= 4.0971 Tot= 6.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.8864 YY= -190.1681 ZZ= -167.9979 XY= -2.5602 XZ= 24.2334 YZ= -5.8053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8690 YY= 10.8494 ZZ= 33.0196 XY= -2.5602 XZ= 24.2334 YZ= -5.8053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -523.6988 YYY= 21.3842 ZZZ= -45.9414 XYY= 9.6798 XXY= -121.8083 XXZ= 196.8091 XZZ= -27.6907 YZZ= 14.7656 YYZ= -38.2197 XYZ= 21.7185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24912.5378 YYYY= -2701.7309 ZZZZ= -1999.8260 XXXY= -364.4090 XXXZ= 1541.8066 YYYX= 435.9104 YYYZ= 39.3404 ZZZX= 66.9890 ZZZY= 127.5791 XXYY= -3817.5414 XXZZ= -3416.9252 YYZZ= -795.3773 XXYZ= 37.3738 YYXZ= 63.1544 ZZXY= 17.1364 N-N= 3.111018892251D+03 E-N=-1.042216773117D+04 KE= 1.782475781431D+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 0.000413182 0.000192235 -0.000567344 2 9 -0.000102061 0.000001299 -0.000570491 3 9 -0.001077828 -0.000120790 -0.000283712 4 8 0.000511428 0.000522697 -0.000593455 5 7 -0.000961775 0.000415945 0.000390198 6 7 0.000396891 0.000140607 -0.000722084 7 7 -0.000467989 0.000568105 0.000220073 8 7 -0.000192517 0.000520858 -0.000489666 9 7 0.000413383 0.000125552 -0.000193632 10 6 -0.000504232 -0.000326372 0.000756620 11 6 -0.000228247 -0.000034481 0.000238311 12 6 0.000203117 -0.000582491 0.000368813 13 6 0.000110359 0.000049454 -0.000173143 14 6 -0.000074142 -0.000004581 0.000177660 15 6 -0.000822206 -0.000284610 0.000948438 16 6 0.000127615 -0.000127610 0.000691439 17 6 0.000297093 0.000012852 0.000064269 18 6 0.000055970 -0.000022700 0.000291047 19 6 -0.000376469 -0.000020061 0.000041849 20 6 -0.000473594 0.000032723 -0.000384000 21 6 0.000956974 -0.001945012 0.001187589 22 6 0.000059162 -0.000052984 0.000039842 23 6 0.001603577 0.000147817 0.000457229 24 6 -0.000213023 0.000022647 0.000020830 25 6 0.000483908 0.000735669 -0.001371277 26 6 0.000153052 -0.000239444 0.000576405 27 6 0.000073766 0.000008087 -0.000040906 28 6 0.000649370 -0.000016386 0.000285519 29 6 0.000014366 0.000315626 -0.000976415 30 6 -0.000349997 -0.000102642 0.000175999 31 6 -0.000689968 -0.000181895 0.000254998 32 1 0.000183850 -0.000011259 -0.000193678 33 1 -0.000138588 0.000158214 0.000160714 34 1 0.000079669 0.000137338 -0.000092244 35 1 -0.000090544 -0.000219870 -0.000169609 36 1 0.000068020 -0.000015265 -0.000036524 37 1 -0.000056019 0.000033200 0.000002134 38 1 -0.000220069 -0.000070792 -0.000293426 39 1 -0.000264276 0.000069209 -0.000173945 40 1 0.000021238 -0.000028454 0.000124330 41 1 0.000152166 0.000029262 -0.000113023 42 1 0.000115052 -0.000009133 0.000051655 43 1 -0.000005414 -0.000076548 0.000176107 44 1 0.000029566 0.000056615 -0.000130303 45 1 0.000120759 0.000122443 -0.000118017 46 1 0.000381685 0.000180424 -0.000213481 47 1 -0.000157143 -0.000087205 0.000206087 48 1 -0.000209114 -0.000018290 -0.000007781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945012 RMS 0.000426490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659792 RMS 0.000274868 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=-1.07473119D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03233047 RMS(Int)= 0.00021486 Iteration 2 RMS(Cart)= 0.00042010 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00039 0.00000 -0.00126 -0.00126 3.30202 R2 3.24584 -0.00032 0.00000 -0.00112 -0.00112 3.24472 R3 2.55841 -0.00057 0.00000 -0.00106 -0.00106 2.55736 R4 2.52650 0.00112 0.00000 0.00193 0.00193 2.52843 R5 2.65348 0.00100 0.00000 0.00223 0.00223 2.65571 R6 1.83928 0.00001 0.00000 0.00001 0.00001 1.83930 R7 2.54789 0.00078 0.00000 0.00125 0.00125 2.54915 R8 2.73803 0.00033 0.00000 0.00086 0.00086 2.73889 R9 2.53983 -0.00098 0.00000 -0.00180 -0.00180 2.53803 R10 2.44409 0.00107 0.00000 0.00163 0.00163 2.44572 R11 2.60690 0.00066 0.00000 0.00142 0.00142 2.60832 R12 2.49906 -0.00035 0.00000 -0.00060 -0.00060 2.49847 R13 2.49270 0.00166 0.00000 0.00277 0.00277 2.49547 R14 2.55913 0.00068 0.00000 0.00139 0.00139 2.56052 R15 2.18721 0.00047 0.00000 0.00037 0.00037 2.18757 R16 2.94120 0.00028 0.00000 0.00103 0.00103 2.94224 R17 2.92426 0.00026 0.00000 0.00092 0.00092 2.92519 R18 2.89462 0.00005 0.00000 0.00017 0.00017 2.89479 R19 2.89248 0.00013 0.00000 0.00045 0.00045 2.89293 R20 2.84689 0.00032 0.00000 0.00100 0.00100 2.84789 R21 2.07105 -0.00024 0.00000 -0.00070 -0.00070 2.07035 R22 2.06569 -0.00008 0.00000 -0.00023 -0.00023 2.06545 R23 2.06027 -0.00016 0.00000 -0.00045 -0.00045 2.05981 R24 2.63178 0.00016 0.00000 0.00035 0.00035 2.63214 R25 2.63662 0.00030 0.00000 0.00065 0.00065 2.63727 R26 2.06042 -0.00003 0.00000 -0.00009 -0.00009 2.06033 R27 2.06456 -0.00004 0.00000 -0.00013 -0.00013 2.06443 R28 2.06381 -0.00005 0.00000 -0.00014 -0.00014 2.06367 R29 2.61442 0.00006 0.00000 0.00013 0.00013 2.61454 R30 2.62935 0.00011 0.00000 0.00025 0.00025 2.62960 R31 2.04808 -0.00004 0.00000 -0.00011 -0.00011 2.04796 R32 2.58513 -0.00000 0.00000 -0.00005 -0.00005 2.58507 R33 2.78691 0.00021 0.00000 0.00059 0.00059 2.78750 R34 2.62094 0.00006 0.00000 0.00012 0.00012 2.62106 R35 2.04561 0.00008 0.00000 0.00023 0.00023 2.04584 R36 2.61853 0.00008 0.00000 0.00016 0.00016 2.61869 R37 2.04685 0.00006 0.00000 0.00017 0.00017 2.04702 R38 2.04324 0.00001 0.00000 0.00001 0.00001 2.04326 R39 2.04011 0.00013 0.00000 0.00037 0.00037 2.04048 R40 2.64547 0.00050 0.00000 0.00110 0.00110 2.64657 R41 2.64551 0.00062 0.00000 0.00135 0.00135 2.64686 R42 2.04121 0.00013 0.00000 0.00036 0.00036 2.04157 R43 2.61856 -0.00004 0.00000 -0.00007 -0.00007 2.61848 R44 2.05061 -0.00015 0.00000 -0.00044 -0.00044 2.05017 R45 2.62062 -0.00013 0.00000 -0.00029 -0.00029 2.62034 R46 2.04858 -0.00020 0.00000 -0.00057 -0.00057 2.04800 R47 2.64437 0.00043 0.00000 0.00094 0.00094 2.64531 R48 2.04897 -0.00002 0.00000 -0.00005 -0.00005 2.04891 R49 2.64291 0.00027 0.00000 0.00059 0.00059 2.64350 R50 2.04915 -0.00001 0.00000 -0.00002 -0.00002 2.04913 R51 2.71888 -0.00028 0.00000 -0.00071 -0.00071 2.71817 A1 1.55772 0.00048 0.00000 0.00147 0.00147 1.55919 A2 1.87792 0.00018 0.00000 0.00116 0.00116 1.87907 A3 2.09579 0.00011 0.00000 0.00070 0.00070 2.09649 A4 1.91088 0.00026 0.00000 0.00084 0.00083 1.91171 A5 2.26779 -0.00036 0.00000 -0.00118 -0.00118 2.26660 A6 1.95325 -0.00024 0.00000 -0.00039 -0.00039 1.95287 A7 1.79079 0.00072 0.00000 0.00246 0.00246 1.79324 A8 1.78947 0.00059 0.00000 0.00330 0.00330 1.79277 A9 1.87080 0.00022 0.00000 0.00226 0.00226 1.87306 A10 1.90134 0.00009 0.00000 0.00134 0.00134 1.90269 A11 1.93087 -0.00021 0.00000 -0.00175 -0.00174 1.92913 A12 1.92184 -0.00019 0.00000 -0.00086 -0.00086 1.92098 A13 1.90810 -0.00002 0.00000 -0.00082 -0.00082 1.90728 A14 1.93002 0.00011 0.00000 -0.00013 -0.00013 1.92989 A15 1.93651 0.00011 0.00000 0.00181 0.00180 1.93831 A16 1.94559 0.00008 0.00000 0.00226 0.00226 1.94785 A17 1.85823 -0.00004 0.00000 -0.00114 -0.00114 1.85710 A18 1.91795 0.00004 0.00000 0.00159 0.00158 1.91953 A19 1.91905 -0.00017 0.00000 -0.00343 -0.00342 1.91562 A20 1.88491 -0.00004 0.00000 -0.00138 -0.00138 1.88353 A21 1.92958 0.00001 0.00000 0.00013 0.00013 1.92971 A22 1.90141 -0.00016 0.00000 -0.00142 -0.00142 1.89999 A23 1.87968 -0.00002 0.00000 -0.00055 -0.00055 1.87912 A24 1.88807 0.00022 0.00000 0.00222 0.00222 1.89029 A25 1.95202 0.00001 0.00000 0.00025 0.00025 1.95227 A26 1.91265 -0.00007 0.00000 -0.00072 -0.00072 1.91194 A27 2.13616 -0.00023 0.00000 -0.00097 -0.00097 2.13519 A28 2.11230 0.00020 0.00000 0.00076 0.00076 2.11306 A29 2.03472 0.00004 0.00000 0.00021 0.00021 2.03493 A30 1.90913 0.00043 0.00000 0.00301 0.00301 1.91215 A31 1.92950 0.00001 0.00000 -0.00014 -0.00014 1.92936 A32 1.92059 -0.00010 0.00000 -0.00075 -0.00075 1.91984 A33 1.90605 -0.00020 0.00000 -0.00101 -0.00101 1.90504 A34 1.90046 -0.00012 0.00000 -0.00034 -0.00034 1.90011 A35 1.89779 -0.00003 0.00000 -0.00080 -0.00080 1.89699 A36 1.98893 -0.00026 0.00000 -0.00080 -0.00080 1.98813 A37 2.11624 -0.00011 0.00000 -0.00054 -0.00055 2.11569 A38 2.17800 0.00037 0.00000 0.00137 0.00137 2.17936 A39 2.07505 -0.00007 0.00000 -0.00029 -0.00029 2.07476 A40 2.04774 0.00006 0.00000 0.00024 0.00024 2.04798 A41 2.16037 0.00001 0.00000 0.00007 0.00007 2.16043 A42 2.12715 -0.00001 0.00000 0.00003 0.00003 2.12718 A43 2.05639 0.00032 0.00000 0.00198 0.00197 2.05837 A44 2.09960 -0.00031 0.00000 -0.00199 -0.00199 2.09761 A45 2.00221 0.00006 0.00000 0.00028 0.00028 2.00249 A46 2.07172 0.00056 0.00000 0.00223 0.00223 2.07395 A47 2.20921 -0.00062 0.00000 -0.00248 -0.00248 2.20672 A48 2.04411 -0.00017 0.00000 -0.00077 -0.00077 2.04334 A49 2.11577 -0.00002 0.00000 -0.00025 -0.00025 2.11552 A50 2.12331 0.00019 0.00000 0.00103 0.00103 2.12433 A51 2.06947 -0.00020 0.00000 -0.00087 -0.00087 2.06859 A52 2.12704 -0.00008 0.00000 -0.00072 -0.00072 2.12633 A53 2.08667 0.00029 0.00000 0.00159 0.00159 2.08826 A54 1.92845 -0.00063 0.00000 -0.00261 -0.00261 1.92584 A55 2.13792 0.00022 0.00000 0.00074 0.00074 2.13866 A56 2.21681 0.00040 0.00000 0.00187 0.00187 2.21868 A57 1.92264 -0.00003 0.00000 -0.00055 -0.00055 1.92208 A58 2.11267 -0.00012 0.00000 -0.00056 -0.00056 2.11211 A59 2.24783 0.00015 0.00000 0.00111 0.00111 2.24894 A60 2.06835 -0.00013 0.00000 -0.00052 -0.00052 2.06783 A61 2.08429 -0.00020 0.00000 -0.00082 -0.00082 2.08346 A62 2.13055 0.00033 0.00000 0.00134 0.00134 2.13189 A63 2.12205 -0.00057 0.00000 -0.00230 -0.00230 2.11976 A64 2.08069 0.00054 0.00000 0.00212 0.00212 2.08281 A65 2.08044 0.00003 0.00000 0.00018 0.00018 2.08062 A66 2.00495 -0.00094 0.00000 -0.00392 -0.00392 2.00103 A67 2.12364 0.00040 0.00000 0.00152 0.00152 2.12517 A68 2.15458 0.00054 0.00000 0.00239 0.00239 2.15697 A69 2.10633 -0.00007 0.00000 -0.00023 -0.00023 2.10609 A70 2.09739 0.00017 0.00000 0.00094 0.00094 2.09833 A71 2.07937 -0.00010 0.00000 -0.00070 -0.00070 2.07867 A72 2.10296 0.00017 0.00000 0.00079 0.00079 2.10375 A73 2.07132 0.00035 0.00000 0.00231 0.00231 2.07363 A74 2.10891 -0.00052 0.00000 -0.00311 -0.00311 2.10581 A75 2.08902 -0.00024 0.00000 -0.00103 -0.00103 2.08799 A76 2.10603 -0.00016 0.00000 -0.00122 -0.00122 2.10480 A77 2.08812 0.00040 0.00000 0.00226 0.00226 2.09038 A78 2.09179 -0.00043 0.00000 -0.00194 -0.00194 2.08985 A79 2.10437 0.00000 0.00000 -0.00038 -0.00038 2.10400 A80 2.08703 0.00043 0.00000 0.00232 0.00232 2.08934 A81 2.09580 0.00055 0.00000 0.00224 0.00224 2.09804 A82 2.09188 -0.00018 0.00000 -0.00076 -0.00076 2.09112 A83 2.09550 -0.00037 0.00000 -0.00148 -0.00148 2.09402 A84 3.14033 0.00000 0.00000 0.00012 0.00012 3.14045 A85 3.14113 0.00001 0.00000 0.00035 0.00035 3.14148 D1 0.00683 -0.00003 0.00000 -0.00122 -0.00122 0.00561 D2 -3.12781 -0.00009 0.00000 -0.00570 -0.00570 -3.13351 D3 -0.00736 0.00004 0.00000 0.00200 0.00200 -0.00536 D4 3.12446 0.00004 0.00000 0.00202 0.00202 3.12648 D5 -2.86137 -0.00020 0.00000 -0.01334 -0.01334 -2.87471 D6 -0.78226 -0.00025 0.00000 -0.01235 -0.01234 -0.79461 D7 1.34280 -0.00019 0.00000 -0.01273 -0.01273 1.33007 D8 3.02981 -0.00003 0.00000 -0.00018 -0.00018 3.02963 D9 0.01617 -0.00004 0.00000 -0.00264 -0.00265 0.01352 D10 -1.02410 -0.00011 0.00000 -0.00441 -0.00441 -1.02850 D11 1.04847 0.00006 0.00000 -0.00249 -0.00249 1.04598 D12 3.12170 -0.00012 0.00000 -0.00444 -0.00444 3.11726 D13 1.95996 -0.00005 0.00000 -0.00116 -0.00116 1.95880 D14 -2.25066 0.00013 0.00000 0.00075 0.00075 -2.24990 D15 -0.17743 -0.00005 0.00000 -0.00120 -0.00120 -0.17863 D16 -0.02229 0.00007 0.00000 0.00300 0.00299 -0.01929 D17 3.12270 0.00008 0.00000 0.00333 0.00333 3.12603 D18 -3.01938 0.00001 0.00000 0.00001 0.00001 -3.01937 D19 0.12562 0.00002 0.00000 0.00034 0.00034 0.12596 D20 -0.00420 0.00002 0.00000 0.00006 0.00006 -0.00414 D21 3.13015 0.00007 0.00000 0.00472 0.00472 3.13487 D22 -0.00175 0.00002 0.00000 0.00157 0.00157 -0.00017 D23 -3.13282 -0.00002 0.00000 -0.00127 -0.00127 -3.13409 D24 -0.00541 0.00003 0.00000 0.00162 0.00162 -0.00380 D25 3.13036 0.00003 0.00000 0.00142 0.00142 3.13178 D26 0.01749 -0.00004 0.00000 -0.00182 -0.00182 0.01567 D27 -3.12769 -0.00005 0.00000 -0.00217 -0.00217 -3.12987 D28 -0.00737 0.00001 0.00000 0.00008 0.00008 -0.00730 D29 3.14015 0.00000 0.00000 0.00029 0.00029 3.14044 D30 -0.89314 -0.00008 0.00000 -0.02594 -0.02594 -0.91908 D31 1.25064 0.00010 0.00000 -0.02100 -0.02099 1.22964 D32 -2.98092 0.00008 0.00000 -0.02212 -0.02212 -3.00303 D33 -2.95899 -0.00022 0.00000 -0.02840 -0.02840 -2.98739 D34 -0.81522 -0.00003 0.00000 -0.02345 -0.02345 -0.83867 D35 1.23641 -0.00006 0.00000 -0.02458 -0.02458 1.21184 D36 1.20048 -0.00022 0.00000 -0.02716 -0.02717 1.17332 D37 -2.93893 -0.00004 0.00000 -0.02222 -0.02222 -2.96115 D38 -0.88729 -0.00006 0.00000 -0.02334 -0.02334 -0.91064 D39 1.29117 -0.00014 0.00000 -0.00491 -0.00491 1.28626 D40 -0.78948 -0.00008 0.00000 -0.00462 -0.00462 -0.79410 D41 -2.89751 -0.00015 0.00000 -0.00535 -0.00535 -2.90287 D42 -2.94503 0.00007 0.00000 -0.00187 -0.00187 -2.94691 D43 1.25750 0.00013 0.00000 -0.00158 -0.00158 1.25591 D44 -0.85053 0.00006 0.00000 -0.00232 -0.00232 -0.85285 D45 -0.83441 -0.00001 0.00000 -0.00354 -0.00354 -0.83795 D46 -2.91507 0.00005 0.00000 -0.00325 -0.00325 -2.91832 D47 1.26009 -0.00002 0.00000 -0.00398 -0.00398 1.25610 D48 -3.02744 -0.00007 0.00000 -0.02809 -0.02808 -3.05552 D49 0.12011 -0.00008 0.00000 -0.02859 -0.02859 0.09153 D50 1.19943 -0.00020 0.00000 -0.02932 -0.02932 1.17011 D51 -1.93620 -0.00021 0.00000 -0.02982 -0.02982 -1.96602 D52 -0.91933 -0.00002 0.00000 -0.02764 -0.02763 -0.94697 D53 2.22822 -0.00003 0.00000 -0.02814 -0.02814 2.20008 D54 1.11132 0.00009 0.00000 0.00382 0.00382 1.11514 D55 -0.98818 0.00006 0.00000 0.00323 0.00323 -0.98495 D56 -3.08478 0.00015 0.00000 0.00480 0.00480 -3.07998 D57 -1.04835 -0.00011 0.00000 -0.00143 -0.00143 -1.04978 D58 3.13533 -0.00015 0.00000 -0.00202 -0.00202 3.13331 D59 1.03873 -0.00006 0.00000 -0.00044 -0.00044 1.03829 D60 -3.12084 0.00001 0.00000 0.00139 0.00139 -3.11945 D61 1.06284 -0.00002 0.00000 0.00080 0.00080 1.06365 D62 -1.03376 0.00007 0.00000 0.00237 0.00237 -1.03138 D63 1.86394 -0.00004 0.00000 0.00171 0.00171 1.86565 D64 -1.26991 -0.00010 0.00000 -0.00327 -0.00327 -1.27319 D65 -2.26488 0.00018 0.00000 0.00672 0.00672 -2.25816 D66 0.88445 0.00012 0.00000 0.00174 0.00174 0.88619 D67 -0.17151 -0.00002 0.00000 0.00265 0.00265 -0.16886 D68 2.97782 -0.00008 0.00000 -0.00233 -0.00233 2.97549 D69 0.01006 -0.00005 0.00000 -0.00224 -0.00224 0.00782 D70 -3.13897 -0.00002 0.00000 -0.00081 -0.00081 -3.13978 D71 -3.13724 -0.00004 0.00000 -0.00176 -0.00176 -3.13900 D72 -0.00309 -0.00001 0.00000 -0.00032 -0.00032 -0.00341 D73 3.13624 0.00002 0.00000 0.00092 0.00092 3.13716 D74 0.00470 -0.00003 0.00000 -0.00134 -0.00134 0.00336 D75 0.00028 0.00001 0.00000 0.00045 0.00045 0.00073 D76 -3.13127 -0.00004 0.00000 -0.00181 -0.00181 -3.13308 D77 3.13748 0.00004 0.00000 0.00167 0.00167 3.13915 D78 -0.00179 0.00002 0.00000 0.00105 0.00105 -0.00073 D79 0.00322 0.00001 0.00000 0.00026 0.00026 0.00348 D80 -3.13605 -0.00001 0.00000 -0.00036 -0.00036 -3.13641 D81 0.00218 -0.00001 0.00000 -0.00052 -0.00052 0.00166 D82 -3.14034 -0.00001 0.00000 -0.00047 -0.00047 -3.14081 D83 3.13348 0.00004 0.00000 0.00182 0.00182 3.13530 D84 -0.00904 0.00004 0.00000 0.00187 0.00187 -0.00717 D85 0.00682 -0.00004 0.00000 -0.00246 -0.00246 0.00436 D86 -3.12403 -0.00004 0.00000 -0.00247 -0.00246 -3.12649 D87 3.13692 0.00001 0.00000 0.00068 0.00068 3.13760 D88 0.00607 0.00001 0.00000 0.00067 0.00067 0.00674 D89 -2.95249 0.00003 0.00000 0.00170 0.00170 -2.95079 D90 0.19008 0.00003 0.00000 0.00170 0.00170 0.19177 D91 0.20101 -0.00002 0.00000 -0.00154 -0.00154 0.19947 D92 -2.93962 -0.00002 0.00000 -0.00154 -0.00154 -2.94115 D93 3.14007 0.00001 0.00000 0.00056 0.00056 3.14062 D94 -0.00053 -0.00001 0.00000 -0.00031 -0.00031 -0.00085 D95 -0.00386 0.00003 0.00000 0.00117 0.00117 -0.00269 D96 3.13873 0.00001 0.00000 0.00031 0.00031 3.13903 D97 3.14054 -0.00001 0.00000 -0.00043 -0.00043 3.14011 D98 -0.00206 0.00001 0.00000 0.00045 0.00045 -0.00161 D99 -0.00015 -0.00001 0.00000 -0.00048 -0.00048 -0.00063 D100 3.14044 0.00001 0.00000 0.00040 0.00040 3.14084 D101 -3.13107 -0.00001 0.00000 -0.00059 -0.00059 -3.13166 D102 0.02627 -0.00003 0.00000 -0.00159 -0.00159 0.02468 D103 0.00955 -0.00001 0.00000 -0.00059 -0.00059 0.00896 D104 -3.11629 -0.00003 0.00000 -0.00159 -0.00159 -3.11788 D105 3.13247 0.00002 0.00000 0.00077 0.00076 3.13324 D106 -0.00752 0.00003 0.00000 0.00129 0.00129 -0.00623 D107 -0.00817 0.00002 0.00000 0.00077 0.00077 -0.00741 D108 3.13502 0.00003 0.00000 0.00129 0.00129 3.13631 D109 -0.00444 -0.00000 0.00000 0.00002 0.00002 -0.00443 D110 -3.13875 -0.00001 0.00000 -0.00031 -0.00031 -3.13906 D111 3.12156 0.00002 0.00000 0.00102 0.00102 3.12258 D112 -0.01275 0.00002 0.00000 0.00069 0.00069 -0.01205 D113 0.00174 -0.00001 0.00000 -0.00038 -0.00038 0.00136 D114 -3.13878 0.00000 0.00000 0.00008 0.00007 -3.13871 D115 -3.14149 -0.00002 0.00000 -0.00090 -0.00090 3.14079 D116 0.00118 -0.00001 0.00000 -0.00045 -0.00045 0.00072 D117 -0.00212 0.00001 0.00000 0.00038 0.00038 -0.00174 D118 -3.14006 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D119 3.13226 0.00001 0.00000 0.00069 0.00069 3.13295 D120 -0.00568 0.00001 0.00000 0.00029 0.00029 -0.00539 D121 0.00347 -0.00000 0.00000 -0.00020 -0.00020 0.00327 D122 3.14140 0.00000 0.00000 0.00020 0.00020 -3.14158 D123 -3.13919 -0.00001 0.00000 -0.00065 -0.00065 -3.13984 D124 -0.00126 -0.00001 0.00000 -0.00024 -0.00025 -0.00150 Item Value Threshold Converged? Maximum Force 0.001660 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.156385 0.000006 NO RMS Displacement 0.032323 0.000004 NO Predicted change in Energy=-5.436366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750671 -1.564579 2.624317 2 9 0 -3.553730 -0.943807 1.740382 3 9 0 -6.934551 -0.993882 -1.493877 4 8 0 -0.782141 0.292718 -1.223629 5 7 0 -2.184774 2.007996 0.778844 6 7 0 1.561237 -1.046461 0.250282 7 7 0 -1.960961 2.746542 -0.327557 8 7 0 -3.798311 3.483255 0.749358 9 7 0 8.668920 0.810891 -1.742272 10 6 0 -1.504344 -0.184723 -0.116622 11 6 0 -0.872703 -1.546515 0.296526 12 6 0 -1.379637 0.832295 1.043656 13 6 0 -2.974880 -0.400971 -0.487226 14 6 0 -0.785932 -2.498022 -0.899584 15 6 0 0.492302 -1.362246 0.908054 16 6 0 -3.932884 -0.774393 0.452380 17 6 0 -3.418439 -0.236464 -1.800180 18 6 0 2.661383 -0.939428 1.076934 19 6 0 -5.267439 -0.979617 0.150596 20 6 0 -4.749056 -0.433551 -2.156495 21 6 0 -3.290213 2.451980 1.399092 22 6 0 2.409539 -1.182836 2.399297 23 6 0 -5.650546 -0.801586 -1.170509 24 6 0 3.962735 -0.575335 0.485502 25 6 0 -2.953082 3.620049 -0.300794 26 6 0 5.151366 -0.669794 1.220107 27 6 0 4.012097 -0.123950 -0.839510 28 6 0 6.363627 -0.312331 0.652085 29 6 0 5.220680 0.234327 -1.417167 30 6 0 6.400518 0.142735 -0.671205 31 6 0 7.657057 0.513061 -1.265303 32 1 0 -1.530241 -1.972984 1.062074 33 1 0 -0.331942 1.132671 1.125748 34 1 0 -1.713150 0.409596 1.991396 35 1 0 -0.113301 -2.081122 -1.649564 36 1 0 -1.772567 -2.644801 -1.345059 37 1 0 -0.399295 -3.467493 -0.578323 38 1 0 -1.000474 1.234700 -1.334711 39 1 0 -2.689489 0.046081 -2.550701 40 1 0 -5.978166 -1.264984 0.915761 41 1 0 -5.092340 -0.306336 -3.175991 42 1 0 -3.671058 1.998842 2.303919 43 1 0 3.091421 -1.150358 3.235896 44 1 0 -3.062582 4.379763 -1.061063 45 1 0 5.135010 -1.038217 2.240410 46 1 0 3.089033 -0.058089 -1.403550 47 1 0 7.283411 -0.388148 1.221137 48 1 0 5.258821 0.586342 -2.442082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437856 0.000000 3 F 8.737726 4.678984 0.000000 4 O 4.539356 4.242177 6.291305 0.000000 5 N 4.978544 3.392895 6.061099 2.986546 0.000000 6 N 2.561543 5.328585 8.673134 3.075262 4.862271 7 N 5.886618 4.520173 6.331483 2.865976 1.348950 8 N 7.049067 4.543217 5.908711 4.813470 2.186495 9 N 9.349258 12.829693 15.709462 9.479454 11.206773 10 C 3.808128 2.867866 5.660276 1.405344 2.464317 11 C 2.838007 3.104172 6.344836 2.387854 3.819516 12 C 3.575151 2.892516 6.374251 2.405978 1.449360 13 C 4.991534 2.364736 4.128424 2.414870 2.833783 14 C 3.956051 4.128645 6.357762 2.809492 5.007801 15 C 1.747356 4.151896 7.814289 2.984490 4.306038 16 C 5.222776 1.353295 3.584145 3.724904 3.302144 17 C 6.222663 3.613062 3.609785 2.750001 3.634679 18 C 2.536933 6.250425 9.934485 4.320722 5.679912 19 C 6.532926 2.337841 2.341742 4.860578 4.338588 20 C 7.374441 4.107897 2.351472 4.139338 4.599229 21 C 5.827750 3.423053 5.790029 4.222736 1.343066 22 C 1.717034 6.004322 10.124452 5.048730 5.823658 23 C 7.480537 3.590285 1.337989 4.990159 4.868809 24 C 3.983778 7.629400 11.083500 5.117470 6.674692 25 C 7.011022 5.035470 6.209985 4.078694 2.086775 26 C 4.705163 8.724934 12.391131 6.488820 7.822035 27 C 4.970957 8.035531 11.000640 4.827617 6.750220 28 C 6.079728 9.996855 13.487446 7.412583 8.858619 29 C 6.288930 9.399383 12.217366 6.006225 7.925220 30 C 6.759893 10.299679 13.408682 7.205433 8.904442 31 C 8.194138 11.697793 14.670997 8.442177 10.162431 32 H 2.794630 2.369349 6.057895 3.304163 4.044358 33 H 3.270003 3.881940 7.414790 2.535305 2.078346 34 H 3.219996 2.298357 6.432722 3.349153 2.060969 35 H 4.390823 4.962033 6.909108 2.502775 5.187393 36 H 4.825925 3.947895 5.421601 3.102371 5.131218 37 H 3.898770 4.657881 7.047451 3.834342 5.916994 38 H 5.155228 4.552055 6.340755 0.973314 2.543160 39 H 6.419481 4.487782 4.496549 2.336648 3.897399 40 H 6.948825 2.580900 2.606630 5.831132 5.012083 41 H 8.328717 5.190801 2.587657 4.769528 5.426859 42 H 5.687909 2.998420 5.833528 4.868295 2.129549 43 H 2.454530 6.814489 11.086719 6.080651 6.621974 44 H 7.966060 6.035703 6.637434 4.683030 3.127472 45 H 4.432479 8.703628 12.634127 6.984528 8.061937 46 H 4.895014 7.402372 10.067577 3.891199 6.069975 47 H 6.784512 10.863793 14.487535 8.455389 9.776690 48 H 7.114652 9.873977 12.331850 6.169608 8.234231 6 7 8 9 10 6 N 0.000000 7 N 5.208325 0.000000 8 N 7.035066 2.253519 0.000000 9 N 7.611780 10.896905 12.991597 0.000000 10 C 3.205463 2.974106 4.412059 10.350327 0.000000 11 C 2.485207 4.472597 5.836336 10.037760 1.556964 12 C 3.578813 2.425388 3.600581 10.427624 1.547941 13 C 4.640789 3.310645 4.158653 11.773777 1.531857 14 C 2.989719 5.404938 6.897036 10.052524 2.545682 15 C 1.294219 4.942406 6.474058 8.865880 2.534387 16 C 5.504564 4.110203 4.270114 12.889340 2.563061 17 C 5.445884 3.631967 4.525567 12.132788 2.549668 18 C 1.380265 6.076598 7.835502 6.863092 4.398572 19 C 6.829730 5.004567 4.736462 14.177833 3.855405 20 C 6.781447 4.607763 4.968830 13.481925 3.840724 21 C 6.090601 2.198862 1.320547 12.473259 3.526885 22 C 2.314407 6.478968 7.939277 7.765783 4.758630 23 C 7.354483 5.187757 5.047428 14.421307 4.322290 24 C 2.458553 6.840037 8.762170 5.388207 5.513990 25 C 6.516063 1.322132 1.354970 12.043262 4.075420 26 C 3.737843 8.040635 9.877558 4.831284 6.805925 27 C 2.836440 6.646747 8.748652 4.834760 5.563936 28 C 4.874766 8.922733 10.848084 3.508411 7.906463 29 C 4.220466 7.685990 9.828101 3.511193 6.862432 30 C 5.067738 8.764259 10.825581 2.596009 7.931055 31 C 6.472104 9.918371 12.004431 1.157614 9.259462 32 H 3.327865 4.938676 5.917134 10.937879 2.141932 33 H 3.016485 2.714844 4.205072 9.452227 2.157205 34 H 3.984117 3.301556 3.916367 11.040321 2.200126 35 H 2.735693 5.335531 7.091997 9.246607 2.807355 36 H 4.026667 5.489753 6.785521 11.005645 2.762786 37 H 3.223611 6.412170 7.850411 10.094150 3.494408 38 H 3.778659 2.054887 4.150570 9.687255 1.937108 39 H 5.206518 3.572900 4.892243 11.412797 2.717091 40 H 7.571869 5.811723 5.227355 15.030353 4.716764 41 H 7.520453 5.219117 5.607484 13.880779 4.716805 42 H 6.392824 3.226167 2.153215 13.040626 3.914284 43 H 3.356508 7.308255 8.667275 7.728981 5.769998 44 H 7.248671 2.102143 2.150034 12.281247 4.914733 45 H 4.090541 8.442254 10.122804 5.636442 7.096835 46 H 2.458903 5.875897 8.038137 5.657296 4.771932 47 H 5.841166 9.883479 11.747975 3.484125 8.891323 48 H 4.856645 7.827064 10.030406 3.488399 7.193240 11 12 13 14 15 11 C 0.000000 12 C 2.544391 0.000000 13 C 2.519064 2.531669 0.000000 14 C 1.530873 3.901241 3.059273 0.000000 15 C 1.507038 2.887656 3.859042 2.488257 0.000000 16 C 3.159932 3.074106 1.392866 3.834320 4.487258 17 C 3.548687 3.658738 1.395584 3.585500 4.888334 18 C 3.669790 4.412477 5.874010 4.268468 2.216350 19 C 4.433551 4.381277 2.448974 4.846890 5.821921 20 C 4.720393 4.816256 2.436231 4.642006 6.142131 21 C 4.800830 2.529825 3.434671 6.004819 5.394151 22 C 3.914974 4.500708 6.159164 4.777380 2.435527 23 C 5.053206 5.080626 2.790440 5.159047 6.509174 24 C 4.935622 5.552828 7.007646 5.307073 3.583529 25 C 5.601620 3.472009 4.025399 6.518119 6.176993 26 C 6.157195 6.703835 8.308016 6.564070 4.720566 27 C 5.213017 5.790641 7.001335 5.353588 4.120232 28 C 7.349429 7.837195 9.408166 7.635516 5.969949 29 C 6.575520 7.069470 8.272581 6.619140 5.505747 30 C 7.529264 7.996690 9.392952 7.659688 6.298098 31 C 8.912798 9.332472 10.699483 8.971311 7.718417 32 H 1.095580 2.809379 2.637904 2.162814 2.118350 33 H 2.856233 1.092991 3.455266 4.182105 2.636547 34 H 2.721269 1.090007 2.896990 4.203777 3.029369 35 H 2.156331 4.164738 3.516044 1.090279 2.724876 36 H 2.170435 4.236810 2.686300 1.092447 3.442542 37 H 2.163246 4.698944 4.005683 1.092050 2.726963 38 H 3.226827 2.441787 2.700357 3.764117 3.741992 39 H 3.734136 3.905541 2.130548 3.580807 4.906136 40 H 5.150579 5.055829 3.425583 5.636945 6.471204 41 H 5.603727 5.734638 3.423748 5.341411 6.998757 42 H 4.942668 2.863512 3.746233 6.229620 5.529821 43 H 4.950870 5.359775 7.157040 5.826856 3.495592 44 H 6.462150 4.454960 4.815849 7.246594 7.034577 45 H 6.334798 6.882707 8.579999 6.859164 4.840960 46 H 4.560814 5.172100 6.142333 4.606800 3.713132 47 H 8.289688 8.750393 10.399577 8.606005 6.867754 48 H 7.045895 7.501999 8.519981 6.959284 6.143297 16 17 18 19 20 16 C 0.000000 17 C 2.372351 0.000000 18 C 6.625833 6.762853 0.000000 19 C 1.383556 2.788656 7.982853 0.000000 20 C 2.754731 1.391527 8.100962 2.426845 0.000000 21 C 3.423270 4.180851 6.857619 4.152592 4.805904 22 C 6.647078 7.245451 1.367961 8.002122 8.518342 23 C 2.363233 2.387080 8.611513 1.387005 1.385750 24 C 7.898197 7.734397 1.475084 9.245092 9.104700 25 C 4.564911 4.163822 7.362689 5.168842 4.806332 26 C 9.117233 9.096783 2.508628 10.478136 10.463059 27 C 8.075567 7.493224 2.482376 9.371353 8.864993 28 C 10.308808 10.085046 3.778936 11.660980 11.462745 29 C 9.396833 8.660411 3.761415 10.673902 10.019397 30 C 10.434691 9.890920 4.267106 11.750585 11.262824 31 C 11.787057 11.113707 5.705485 13.087225 12.474050 32 H 2.753369 3.843604 4.317195 3.972936 4.805186 33 H 4.130024 4.467890 3.640875 5.456355 5.721632 34 H 2.949173 4.207309 4.668260 4.236913 5.208899 35 H 4.551365 3.788058 4.054150 5.569473 4.945876 36 H 3.375823 2.952307 5.332378 4.150175 3.795727 37 H 4.560854 4.587779 4.301016 5.515404 5.533160 38 H 3.978590 2.868368 4.894085 5.031533 4.184526 39 H 3.352269 1.083735 6.539327 3.872323 2.151107 40 H 2.153736 3.871226 8.647183 1.082610 3.411854 41 H 3.837772 2.167876 8.866138 3.398551 1.083236 42 H 3.344785 4.680175 7.087928 4.007050 5.193642 43 H 7.565062 8.281035 2.211456 8.911721 9.542786 44 H 5.441807 4.688547 8.101148 5.920511 5.216527 45 H 9.246261 9.493716 2.735373 10.610452 10.834812 46 H 7.298280 6.521988 2.666917 8.549574 7.883117 47 H 11.249242 11.121194 4.657021 12.610303 12.497629 48 H 9.732263 8.739787 4.632292 10.953371 10.063764 21 22 23 24 25 21 C 0.000000 22 C 6.833702 0.000000 23 C 4.770714 8.823482 0.000000 24 C 7.912303 2.538521 9.757496 0.000000 25 C 2.089893 7.688687 5.252007 8.126994 0.000000 26 C 9.002098 3.028418 11.064073 1.400504 9.295051 27 C 8.060427 3.765541 9.692029 1.400658 7.925999 28 C 10.069561 4.409687 12.161478 2.420992 10.157394 29 C 9.234966 4.947349 10.923256 2.420357 8.917387 30 C 10.174921 5.207018 12.098314 2.792200 9.985927 31 C 11.432459 6.621314 13.372717 4.230595 11.097689 32 H 4.774033 4.234899 4.830477 5.697249 5.929916 33 H 3.250640 3.807784 6.107511 4.665989 3.884900 34 H 2.647505 4.438332 5.193042 5.954282 4.135042 35 H 6.319501 4.854371 5.703313 4.841485 6.510521 36 H 5.984212 5.800651 4.297282 6.366108 6.460066 37 H 6.878063 4.687796 5.918901 5.340749 7.538708 38 H 3.768070 5.604952 5.079034 5.587741 3.251392 39 H 4.663699 7.211991 3.375104 7.338718 4.231408 40 H 4.612432 8.518288 2.162081 9.974079 5.873218 41 H 5.638028 9.387773 2.139819 9.771043 5.315985 42 H 1.081245 6.863369 4.881846 8.258803 3.150926 43 H 7.554862 1.079775 9.795919 2.941854 8.473545 44 H 3.133771 8.535848 5.792746 8.734983 1.080353 45 H 9.158257 2.733926 11.314529 2.160599 9.673385 46 H 7.406081 4.023483 8.774243 2.144625 7.159045 47 H 10.949864 5.076831 13.159717 3.406330 11.098095 48 H 9.556212 5.889596 11.070570 3.405888 9.012427 26 27 28 29 30 26 C 0.000000 27 C 2.416175 0.000000 28 C 1.385643 2.791063 0.000000 29 C 2.788809 1.386623 2.426307 0.000000 30 C 2.407830 2.409150 1.399836 1.398880 0.000000 31 C 3.722217 3.724623 2.455730 2.456967 1.438396 32 H 6.809343 6.144303 8.077067 7.522885 8.389128 33 H 5.772734 4.930721 6.866078 6.172929 7.038113 34 H 6.991534 6.409146 8.218835 7.728326 8.543551 35 H 6.159836 4.637416 7.097662 5.819508 6.952163 36 H 7.643401 6.330293 8.696358 7.563074 8.661626 37 H 6.470804 5.541469 7.563468 6.781685 7.699340 38 H 6.928155 5.216994 7.782715 6.301612 7.510481 39 H 8.729862 6.918695 9.609641 7.993192 9.282784 40 H 11.149590 10.207267 12.381313 11.537099 12.559138 41 H 11.153085 9.401233 12.078633 10.475885 11.771211 42 H 9.280702 8.568446 10.429044 9.799132 10.664574 43 H 2.921937 4.302335 4.252728 5.301140 5.280876 44 H 9.908113 8.389493 10.667897 9.269513 10.375676 45 H 1.084905 3.403340 2.135225 3.873574 3.387279 46 H 3.392783 1.083755 3.874692 2.151653 3.397439 47 H 2.150568 3.875250 1.084238 3.406315 2.154598 48 H 3.873119 2.151062 3.406182 1.084352 2.153199 31 32 33 34 35 31 C 0.000000 32 H 9.798140 0.000000 33 H 8.362125 3.329424 0.000000 34 H 9.920563 2.563939 1.783233 0.000000 35 H 8.200970 3.061437 4.251897 4.692524 0.000000 36 H 9.944660 2.510846 4.738099 4.523804 1.778657 37 H 9.012300 2.490683 4.906109 4.833373 1.775211 38 H 8.687832 4.039117 2.551706 3.500241 3.446866 39 H 10.436538 4.297979 4.500554 4.660046 3.460316 40 H 13.922564 4.506297 6.137809 4.706546 6.453186 41 H 12.917789 5.781649 6.575492 6.215575 5.501879 42 H 11.969673 4.679816 3.645275 2.541019 6.703265 43 H 6.623653 5.173197 4.624323 5.202513 5.916442 44 H 11.397532 6.871184 4.773064 5.186588 7.126543 45 H 4.588813 6.832849 5.986885 7.003960 6.615460 46 H 4.605666 5.575287 4.417955 5.899606 3.795805 47 H 2.670987 8.956421 7.766311 9.064646 8.112857 48 H 2.672398 8.057333 6.654661 8.264099 6.050053 36 37 38 39 40 36 H 0.000000 37 H 1.774988 0.000000 38 H 3.955599 4.800434 0.000000 39 H 3.087907 4.634703 2.396710 0.000000 40 H 4.970137 6.181192 6.007533 4.954861 0.000000 41 H 4.454394 6.226192 4.744310 2.507764 4.294895 42 H 6.203445 6.992323 4.577724 5.323917 4.231111 43 H 6.846669 5.665905 6.581987 8.266504 9.362349 44 H 7.147677 8.300937 3.770754 4.597719 6.653693 45 H 7.946780 6.668970 7.455991 9.238681 11.194141 46 H 5.507237 4.947067 4.289536 5.892209 9.436626 47 H 9.679286 8.470206 8.819793 10.671179 13.294041 48 H 7.815635 7.205654 6.389477 7.967390 11.873179 41 42 43 44 45 41 H 0.000000 42 H 6.112554 0.000000 43 H 10.430657 7.517789 0.000000 44 H 5.527419 4.166789 9.322974 0.000000 45 H 11.596195 9.315288 2.275922 10.366037 0.000000 46 H 8.374846 7.979669 4.766289 7.593036 4.292449 47 H 13.133950 11.263682 4.713067 11.618131 2.465185 48 H 10.415471 10.210897 6.320852 9.248946 4.957847 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.490345 4.297414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872765 0.0620606 0.0600091 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2688860963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.003933 -0.003463 -0.004762 Rot= 1.000000 0.000458 0.000088 -0.000222 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2518 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1472 496. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87189288 A.U. after 10 cycles NFock= 10 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 0.000016099 -0.000049169 -0.000122125 2 9 -0.000041289 0.000471454 -0.000116592 3 9 -0.000323574 -0.000061748 -0.000079430 4 8 0.000287590 -0.000213764 0.000223868 5 7 -0.000024610 0.000555014 -0.000331536 6 7 0.000371815 0.000158899 -0.000191128 7 7 0.000330489 -0.000464040 -0.000293824 8 7 -0.000622169 0.000539728 0.000191394 9 7 0.000026635 0.000021410 -0.000014909 10 6 -0.000096770 -0.000366280 0.000106617 11 6 -0.000106142 0.000227609 -0.000054184 12 6 0.000163637 -0.000287308 -0.000333719 13 6 -0.000061462 0.000154735 -0.000122198 14 6 0.000087857 0.000173256 0.000096334 15 6 -0.000127523 0.000159526 0.000197360 16 6 0.000158668 -0.000068885 0.000405737 17 6 0.000145101 0.000255324 0.000294163 18 6 -0.000167481 -0.000227168 -0.000232456 19 6 -0.000226008 -0.000045947 -0.000146510 20 6 -0.000251652 0.000003580 -0.000049447 21 6 0.000221457 -0.000039104 -0.000682156 22 6 -0.000068671 0.000081640 0.000097302 23 6 0.000550708 0.000119280 0.000178469 24 6 -0.000135432 0.000080714 -0.000157114 25 6 -0.000009698 -0.000660668 0.000896034 26 6 -0.000091052 -0.000027438 0.000011287 27 6 -0.000100593 -0.000176813 0.000428570 28 6 0.000147892 0.000075248 -0.000149702 29 6 0.000181184 0.000078422 -0.000123509 30 6 -0.000109397 -0.000049548 0.000150312 31 6 0.000040437 -0.000012538 -0.000025974 32 1 0.000176490 -0.000018174 -0.000194024 33 1 0.000002954 -0.000010561 0.000052685 34 1 -0.000237996 -0.000208302 0.000133559 35 1 0.000035774 0.000003777 -0.000154230 36 1 0.000059167 -0.000022241 0.000008436 37 1 0.000064572 0.000000808 -0.000024120 38 1 0.000038500 0.000013283 0.000191994 39 1 -0.000173058 -0.000195447 -0.000126642 40 1 0.000027129 -0.000016619 -0.000010058 41 1 0.000054494 -0.000000745 0.000024392 42 1 -0.000045697 0.000072519 -0.000015936 43 1 -0.000096993 0.000017602 0.000025128 44 1 -0.000012513 -0.000050355 0.000082849 45 1 0.000024829 0.000014496 -0.000035014 46 1 -0.000032563 0.000016885 -0.000051234 47 1 -0.000030871 -0.000003040 -0.000010158 48 1 -0.000020263 -0.000019305 0.000051439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896034 RMS 0.000212295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872907 RMS 0.000196213 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-5.44D-05 R= 6.64D-02 Trust test= 6.64D-02 RLast= 1.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00239 0.00360 0.00602 0.00688 Eigenvalues --- 0.01047 0.01100 0.01231 0.01393 0.01576 Eigenvalues --- 0.01576 0.01619 0.01694 0.01733 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 0.02281 0.02287 0.02378 0.02410 Eigenvalues --- 0.02483 0.02539 0.02572 0.03921 0.04459 Eigenvalues --- 0.04765 0.04957 0.05434 0.05641 0.05738 Eigenvalues --- 0.05759 0.06317 0.07073 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 0.16735 Eigenvalues --- 0.16807 0.17642 0.18061 0.21607 0.22019 Eigenvalues --- 0.22380 0.22521 0.23251 0.23626 0.23729 Eigenvalues --- 0.23888 0.24167 0.24560 0.24643 0.24792 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26420 0.27441 0.29226 0.29284 Eigenvalues --- 0.29463 0.30026 0.31824 0.32956 0.34092 Eigenvalues --- 0.34454 0.34522 0.34569 0.34776 0.34893 Eigenvalues --- 0.35220 0.35366 0.35473 0.35483 0.35513 Eigenvalues --- 0.35550 0.35622 0.35697 0.35846 0.35994 Eigenvalues --- 0.36052 0.38312 0.39755 0.41864 0.42497 Eigenvalues --- 0.42921 0.43190 0.44736 0.45599 0.45781 Eigenvalues --- 0.46718 0.46790 0.47156 0.47369 0.47522 Eigenvalues --- 0.47697 0.48041 0.48209 0.49334 0.52160 Eigenvalues --- 0.52707 0.53868 0.55139 0.56560 0.58686 Eigenvalues --- 0.61222 0.65628 1.29390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.51227167D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33096 0.66904 Iteration 1 RMS(Cart)= 0.02462943 RMS(Int)= 0.00019085 Iteration 2 RMS(Cart)= 0.00032477 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30202 -0.00016 0.00085 -0.00166 -0.00082 3.30121 R2 3.24472 -0.00016 0.00075 -0.00149 -0.00074 3.24398 R3 2.55736 -0.00018 0.00071 -0.00135 -0.00064 2.55672 R4 2.52843 0.00034 -0.00129 0.00246 0.00116 2.52959 R5 2.65571 -0.00023 -0.00149 0.00222 0.00073 2.65645 R6 1.83930 -0.00002 -0.00001 -0.00000 -0.00001 1.83928 R7 2.54915 -0.00056 -0.00084 0.00088 0.00004 2.54918 R8 2.73889 0.00009 -0.00058 0.00108 0.00050 2.73940 R9 2.53803 0.00003 0.00120 -0.00197 -0.00077 2.53726 R10 2.44572 0.00020 -0.00109 0.00196 0.00087 2.44659 R11 2.60832 -0.00023 -0.00095 0.00134 0.00039 2.60871 R12 2.49847 0.00019 0.00040 -0.00050 -0.00010 2.49837 R13 2.49547 -0.00021 -0.00185 0.00291 0.00106 2.49653 R14 2.56052 -0.00015 -0.00093 0.00140 0.00047 2.56099 R15 2.18757 0.00003 -0.00024 0.00042 0.00018 2.18775 R16 2.94224 -0.00050 -0.00069 0.00019 -0.00050 2.94174 R17 2.92519 -0.00062 -0.00062 -0.00013 -0.00074 2.92444 R18 2.89479 -0.00001 -0.00011 0.00017 0.00005 2.89484 R19 2.89293 -0.00003 -0.00030 0.00044 0.00014 2.89307 R20 2.84789 -0.00020 -0.00067 0.00079 0.00012 2.84801 R21 2.07035 -0.00023 0.00047 -0.00113 -0.00066 2.06968 R22 2.06545 0.00000 0.00016 -0.00026 -0.00010 2.06536 R23 2.05981 0.00027 0.00030 -0.00011 0.00020 2.06001 R24 2.63214 0.00004 -0.00024 0.00044 0.00021 2.63235 R25 2.63727 -0.00007 -0.00043 0.00065 0.00022 2.63749 R26 2.06033 0.00013 0.00006 0.00009 0.00015 2.06048 R27 2.06443 -0.00005 0.00009 -0.00023 -0.00014 2.06429 R28 2.06367 0.00002 0.00009 -0.00013 -0.00004 2.06364 R29 2.61454 0.00008 -0.00008 0.00023 0.00014 2.61469 R30 2.62960 0.00010 -0.00017 0.00039 0.00022 2.62983 R31 2.04796 -0.00008 0.00008 -0.00024 -0.00017 2.04779 R32 2.58507 0.00012 0.00004 0.00006 0.00009 2.58517 R33 2.78750 -0.00012 -0.00040 0.00049 0.00009 2.78759 R34 2.62106 -0.00015 -0.00008 -0.00003 -0.00011 2.62095 R35 2.04584 -0.00002 -0.00016 0.00023 0.00007 2.04591 R36 2.61869 -0.00009 -0.00011 0.00008 -0.00003 2.61866 R37 2.04702 -0.00004 -0.00011 0.00013 0.00001 2.04703 R38 2.04326 -0.00003 -0.00001 -0.00003 -0.00004 2.04322 R39 2.04048 -0.00004 -0.00025 0.00035 0.00011 2.04058 R40 2.64657 0.00002 -0.00074 0.00124 0.00051 2.64708 R41 2.64686 -0.00030 -0.00090 0.00116 0.00025 2.64711 R42 2.04157 -0.00009 -0.00024 0.00028 0.00003 2.04161 R43 2.61848 0.00012 0.00005 0.00005 0.00010 2.61859 R44 2.05017 -0.00004 0.00029 -0.00054 -0.00025 2.04992 R45 2.62034 0.00016 0.00019 -0.00015 0.00004 2.62037 R46 2.04800 0.00006 0.00038 -0.00056 -0.00017 2.04783 R47 2.64531 -0.00014 -0.00063 0.00089 0.00026 2.64557 R48 2.04891 -0.00003 0.00004 -0.00011 -0.00007 2.04884 R49 2.64350 -0.00005 -0.00039 0.00060 0.00021 2.64371 R50 2.04913 -0.00006 0.00001 -0.00010 -0.00009 2.04904 R51 2.71817 0.00008 0.00047 -0.00069 -0.00021 2.71796 A1 1.55919 -0.00006 -0.00098 0.00151 0.00053 1.55972 A2 1.87907 -0.00023 -0.00077 0.00054 -0.00024 1.87884 A3 2.09649 0.00002 -0.00047 0.00075 0.00029 2.09678 A4 1.91171 0.00013 -0.00056 0.00107 0.00052 1.91223 A5 2.26660 -0.00017 0.00079 -0.00174 -0.00095 2.26566 A6 1.95287 -0.00021 0.00026 -0.00085 -0.00059 1.95228 A7 1.79324 -0.00054 -0.00164 0.00156 -0.00008 1.79316 A8 1.79277 -0.00078 -0.00221 0.00198 -0.00022 1.79255 A9 1.87306 -0.00060 -0.00151 0.00085 -0.00066 1.87240 A10 1.90269 0.00022 -0.00090 0.00143 0.00053 1.90322 A11 1.92913 0.00043 0.00117 0.00037 0.00154 1.93066 A12 1.92098 0.00022 0.00058 -0.00098 -0.00040 1.92058 A13 1.90728 0.00061 0.00055 0.00155 0.00209 1.90937 A14 1.92989 -0.00087 0.00008 -0.00310 -0.00302 1.92688 A15 1.93831 0.00008 -0.00120 0.00203 0.00083 1.93914 A16 1.94785 -0.00022 -0.00151 0.00132 -0.00018 1.94767 A17 1.85710 0.00011 0.00076 -0.00022 0.00053 1.85763 A18 1.91953 0.00002 -0.00106 0.00131 0.00026 1.91978 A19 1.91562 0.00001 0.00229 -0.00304 -0.00075 1.91487 A20 1.88353 0.00001 0.00092 -0.00167 -0.00075 1.88278 A21 1.92971 -0.00044 -0.00009 -0.00107 -0.00115 1.92855 A22 1.89999 0.00018 0.00095 -0.00065 0.00030 1.90030 A23 1.87912 0.00013 0.00037 -0.00097 -0.00060 1.87852 A24 1.89029 0.00017 -0.00148 0.00335 0.00186 1.89215 A25 1.95227 -0.00002 -0.00017 -0.00049 -0.00066 1.95161 A26 1.91194 -0.00001 0.00048 -0.00022 0.00026 1.91220 A27 2.13519 -0.00069 0.00065 -0.00251 -0.00187 2.13332 A28 2.11306 0.00067 -0.00051 0.00223 0.00172 2.11478 A29 2.03493 0.00002 -0.00014 0.00030 0.00016 2.03509 A30 1.91215 0.00011 -0.00202 0.00369 0.00167 1.91382 A31 1.92936 0.00002 0.00010 -0.00007 0.00003 1.92938 A32 1.91984 -0.00000 0.00050 -0.00085 -0.00035 1.91949 A33 1.90504 -0.00007 0.00068 -0.00133 -0.00065 1.90439 A34 1.90011 -0.00006 0.00023 -0.00059 -0.00036 1.89976 A35 1.89699 -0.00001 0.00054 -0.00091 -0.00038 1.89661 A36 1.98813 0.00016 0.00054 -0.00055 -0.00002 1.98811 A37 2.11569 -0.00024 0.00036 -0.00112 -0.00075 2.11494 A38 2.17936 0.00009 -0.00091 0.00168 0.00077 2.18013 A39 2.07476 -0.00013 0.00020 -0.00062 -0.00043 2.07433 A40 2.04798 0.00012 -0.00016 0.00050 0.00034 2.04832 A41 2.16043 0.00001 -0.00004 0.00011 0.00006 2.16049 A42 2.12718 -0.00006 -0.00002 -0.00010 -0.00012 2.12706 A43 2.05837 0.00025 -0.00132 0.00296 0.00164 2.06000 A44 2.09761 -0.00019 0.00133 -0.00286 -0.00153 2.09608 A45 2.00249 0.00010 -0.00019 0.00050 0.00031 2.00280 A46 2.07395 -0.00015 -0.00149 0.00218 0.00069 2.07464 A47 2.20672 0.00005 0.00166 -0.00267 -0.00101 2.20571 A48 2.04334 -0.00006 0.00052 -0.00101 -0.00050 2.04284 A49 2.11552 0.00002 0.00017 -0.00025 -0.00008 2.11543 A50 2.12433 0.00005 -0.00069 0.00126 0.00058 2.12491 A51 2.06859 0.00001 0.00058 -0.00096 -0.00037 2.06822 A52 2.12633 -0.00005 0.00048 -0.00095 -0.00047 2.12586 A53 2.08826 0.00004 -0.00106 0.00190 0.00084 2.08910 A54 1.92584 0.00042 0.00175 -0.00198 -0.00024 1.92560 A55 2.13866 -0.00012 -0.00049 0.00063 0.00014 2.13880 A56 2.21868 -0.00030 -0.00125 0.00134 0.00009 2.21877 A57 1.92208 0.00001 0.00037 -0.00062 -0.00025 1.92184 A58 2.11211 -0.00009 0.00037 -0.00089 -0.00052 2.11159 A59 2.24894 0.00008 -0.00074 0.00152 0.00078 2.24972 A60 2.06783 -0.00005 0.00035 -0.00069 -0.00034 2.06749 A61 2.08346 -0.00004 0.00055 -0.00098 -0.00044 2.08303 A62 2.13189 0.00009 -0.00090 0.00167 0.00077 2.13266 A63 2.11976 0.00015 0.00154 -0.00225 -0.00071 2.11905 A64 2.08281 -0.00011 -0.00142 0.00214 0.00072 2.08353 A65 2.08062 -0.00004 -0.00012 0.00011 -0.00001 2.08061 A66 2.00103 0.00076 0.00262 -0.00262 -0.00000 2.00103 A67 2.12517 -0.00035 -0.00102 0.00092 -0.00010 2.12507 A68 2.15697 -0.00041 -0.00160 0.00171 0.00010 2.15708 A69 2.10609 0.00002 0.00016 -0.00021 -0.00005 2.10604 A70 2.09833 0.00001 -0.00063 0.00110 0.00047 2.09880 A71 2.07867 -0.00004 0.00047 -0.00088 -0.00042 2.07825 A72 2.10375 0.00005 -0.00053 0.00099 0.00046 2.10421 A73 2.07363 0.00000 -0.00155 0.00262 0.00107 2.07470 A74 2.10581 -0.00006 0.00208 -0.00361 -0.00153 2.10428 A75 2.08799 -0.00001 0.00069 -0.00117 -0.00047 2.08751 A76 2.10480 -0.00000 0.00082 -0.00139 -0.00057 2.10423 A77 2.09038 0.00002 -0.00151 0.00255 0.00104 2.09142 A78 2.08985 -0.00001 0.00130 -0.00218 -0.00088 2.08896 A79 2.10400 -0.00002 0.00025 -0.00047 -0.00022 2.10378 A80 2.08934 0.00002 -0.00155 0.00265 0.00110 2.09044 A81 2.09804 -0.00002 -0.00150 0.00246 0.00096 2.09900 A82 2.09112 0.00002 0.00051 -0.00080 -0.00029 2.09083 A83 2.09402 -0.00000 0.00099 -0.00166 -0.00067 2.09335 A84 3.14045 0.00001 -0.00008 0.00052 0.00043 3.14089 A85 3.14148 -0.00002 -0.00024 -0.00012 -0.00036 3.14113 D1 0.00561 0.00004 0.00081 0.00002 0.00084 0.00645 D2 -3.13351 0.00003 0.00381 -0.00538 -0.00157 -3.13508 D3 -0.00536 -0.00007 -0.00134 0.00023 -0.00111 -0.00647 D4 3.12648 -0.00003 -0.00135 0.00116 -0.00019 3.12628 D5 -2.87471 0.00028 0.00892 -0.01070 -0.00177 -2.87648 D6 -0.79461 0.00032 0.00826 -0.01060 -0.00234 -0.79695 D7 1.33007 -0.00034 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0.00078 1.25669 D44 -0.85285 -0.00034 0.00155 -0.00192 -0.00037 -0.85322 D45 -0.83795 0.00016 0.00237 -0.00036 0.00201 -0.83595 D46 -2.91832 0.00009 0.00217 -0.00100 0.00117 -2.91715 D47 1.25610 0.00000 0.00266 -0.00265 0.00002 1.25612 D48 -3.05552 0.00035 0.01879 0.01725 0.03604 -3.01948 D49 0.09153 0.00020 0.01913 0.01130 0.03043 0.12196 D50 1.17011 0.00046 0.01962 0.01505 0.03466 1.20478 D51 -1.96602 0.00031 0.01995 0.00910 0.02905 -1.93697 D52 -0.94697 0.00034 0.01849 0.01724 0.03573 -0.91124 D53 2.20008 0.00019 0.01883 0.01129 0.03012 2.23020 D54 1.11514 -0.00015 -0.00255 -0.00050 -0.00305 1.11209 D55 -0.98495 -0.00016 -0.00216 -0.00117 -0.00334 -0.98829 D56 -3.07998 -0.00016 -0.00321 0.00055 -0.00266 -3.08264 D57 -1.04978 0.00005 0.00096 -0.00454 -0.00358 -1.05336 D58 3.13331 0.00005 0.00135 -0.00521 -0.00386 3.12945 D59 1.03829 0.00005 0.00030 -0.00349 -0.00319 1.03509 D60 -3.11945 0.00003 -0.00093 -0.00143 -0.00236 -3.12181 D61 1.06365 0.00003 -0.00054 -0.00211 -0.00264 1.06100 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-3.13641 0.00003 0.00024 -0.00001 0.00023 -3.13618 D81 0.00166 0.00004 0.00035 0.00081 0.00116 0.00282 D82 -3.14081 0.00006 0.00031 0.00118 0.00149 -3.13931 D83 3.13530 -0.00008 -0.00122 0.00036 -0.00085 3.13445 D84 -0.00717 -0.00006 -0.00125 0.00074 -0.00051 -0.00768 D85 0.00436 0.00008 0.00164 -0.00044 0.00120 0.00556 D86 -3.12649 0.00005 0.00165 -0.00144 0.00021 -3.12629 D87 3.13760 0.00003 -0.00045 0.00133 0.00088 3.13848 D88 0.00674 -0.00001 -0.00045 0.00033 -0.00012 0.00662 D89 -2.95079 -0.00003 -0.00114 0.00093 -0.00021 -2.95099 D90 0.19177 -0.00004 -0.00114 0.00061 -0.00052 0.19125 D91 0.19947 0.00003 0.00103 -0.00089 0.00013 0.19960 D92 -2.94115 0.00002 0.00103 -0.00121 -0.00018 -2.94134 D93 3.14062 -0.00000 -0.00037 0.00062 0.00025 3.14088 D94 -0.00085 -0.00003 0.00021 -0.00131 -0.00110 -0.00194 D95 -0.00269 -0.00006 -0.00079 -0.00010 -0.00089 -0.00357 D96 3.13903 -0.00009 -0.00020 -0.00203 -0.00224 3.13679 D97 3.14011 -0.00000 0.00029 -0.00068 -0.00039 3.13972 D98 -0.00161 0.00003 -0.00030 0.00127 0.00097 -0.00064 D99 -0.00063 -0.00002 0.00032 -0.00104 -0.00072 -0.00135 D100 3.14084 0.00001 -0.00027 0.00090 0.00064 3.14148 D101 -3.13166 -0.00001 0.00039 -0.00094 -0.00054 -3.13220 D102 0.02468 -0.00001 0.00106 -0.00199 -0.00093 0.02375 D103 0.00896 0.00000 0.00039 -0.00062 -0.00022 0.00874 D104 -3.11788 0.00000 0.00106 -0.00167 -0.00061 -3.11849 D105 3.13324 0.00001 -0.00051 0.00111 0.00060 3.13384 D106 -0.00623 0.00001 -0.00086 0.00166 0.00080 -0.00543 D107 -0.00741 -0.00000 -0.00051 0.00080 0.00029 -0.00712 D108 3.13631 -0.00000 -0.00086 0.00135 0.00049 3.13680 D109 -0.00443 -0.00000 -0.00001 -0.00002 -0.00003 -0.00446 D110 -3.13906 0.00000 0.00021 -0.00027 -0.00006 -3.13913 D111 3.12258 -0.00000 -0.00068 0.00104 0.00036 3.12294 D112 -0.01205 0.00000 -0.00046 0.00079 0.00033 -0.01172 D113 0.00136 0.00000 0.00025 -0.00035 -0.00010 0.00126 D114 -3.13871 -0.00000 -0.00005 0.00000 -0.00005 -3.13875 D115 3.14079 0.00000 0.00060 -0.00090 -0.00030 3.14049 D116 0.00072 -0.00000 0.00030 -0.00055 -0.00024 0.00048 D117 -0.00174 0.00000 -0.00025 0.00048 0.00023 -0.00151 D118 -3.14008 0.00001 0.00001 0.00020 0.00021 -3.13987 D119 3.13295 -0.00000 -0.00046 0.00071 0.00025 3.13320 D120 -0.00539 0.00000 -0.00019 0.00043 0.00023 -0.00516 D121 0.00327 -0.00000 0.00013 -0.00029 -0.00016 0.00311 D122 -3.14158 -0.00001 -0.00014 -0.00001 -0.00014 3.14146 D123 -3.13984 0.00000 0.00043 -0.00065 -0.00021 -3.14005 D124 -0.00150 -0.00000 0.00016 -0.00036 -0.00020 -0.00170 Item Value Threshold Converged? Maximum Force 0.000873 0.000002 NO RMS Force 0.000196 0.000001 NO Maximum Displacement 0.150164 0.000006 NO RMS Displacement 0.024656 0.000004 NO Predicted change in Energy=-4.792957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746695 -1.576420 2.607700 2 9 0 -3.551663 -0.864343 1.757039 3 9 0 -6.950787 -0.977198 -1.456725 4 8 0 -0.788635 0.290685 -1.240761 5 7 0 -2.183306 1.999514 0.773945 6 7 0 1.564292 -1.045754 0.238892 7 7 0 -1.968357 2.741065 -0.332228 8 7 0 -3.801252 3.470057 0.757799 9 7 0 8.681446 0.821233 -1.713676 10 6 0 -1.504662 -0.188956 -0.130209 11 6 0 -0.869723 -1.550920 0.276274 12 6 0 -1.373571 0.825029 1.031494 13 6 0 -2.978524 -0.401748 -0.489548 14 6 0 -0.777538 -2.496343 -0.924344 15 6 0 0.493256 -1.365633 0.892160 16 6 0 -3.935520 -0.735300 0.466113 17 6 0 -3.428040 -0.268439 -1.804136 18 6 0 2.661568 -0.942010 1.070110 19 6 0 -5.274123 -0.934001 0.177843 20 6 0 -4.762913 -0.460780 -2.147344 21 6 0 -3.286336 2.437753 1.401640 22 6 0 2.405435 -1.191318 2.390600 23 6 0 -5.662223 -0.790455 -1.145936 24 6 0 3.965309 -0.574507 0.485978 25 6 0 -2.962420 3.611983 -0.297112 26 6 0 5.150523 -0.672139 1.226181 27 6 0 4.021203 -0.117157 -0.836869 28 6 0 6.365587 -0.312232 0.665609 29 6 0 5.232360 0.243644 -1.407569 30 6 0 6.408297 0.148414 -0.655721 31 6 0 7.667532 0.521063 -1.242336 32 1 0 -1.526763 -1.984054 1.037994 33 1 0 -0.326224 1.127628 1.109048 34 1 0 -1.701654 0.399272 1.979879 35 1 0 -0.107413 -2.073598 -1.673409 36 1 0 -1.763268 -2.646763 -1.370428 37 1 0 -0.385881 -3.465125 -0.607175 38 1 0 -1.009263 1.232359 -1.349842 39 1 0 -2.701541 -0.016392 -2.567655 40 1 0 -5.983707 -1.187501 0.955248 41 1 0 -5.110206 -0.359064 -3.168352 42 1 0 -3.659938 1.981433 2.307862 43 1 0 3.083902 -1.162292 3.230168 44 1 0 -3.078545 4.373182 -1.054933 45 1 0 5.129588 -1.044477 2.244836 46 1 0 3.101559 -0.048051 -1.405908 47 1 0 7.282220 -0.390629 1.239308 48 1 0 5.274827 0.600102 -2.430727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439208 0.000000 3 F 8.725242 4.679215 0.000000 4 O 4.544664 4.237360 6.294941 0.000000 5 N 4.973416 3.322733 6.046948 2.987347 0.000000 6 N 2.561508 5.339539 8.682533 3.084105 4.858439 7 N 5.886881 4.457675 6.317798 2.867322 1.348970 8 N 7.040802 4.455088 5.882327 4.814407 2.186437 9 N 9.347904 12.827158 15.737442 9.496713 11.208008 10 C 3.806548 2.864972 5.660498 1.405730 2.463220 11 C 2.837077 3.139563 6.349156 2.387358 3.818214 12 C 3.570282 2.850348 6.367464 2.406411 1.449626 13 C 4.984983 2.364241 4.128613 2.416485 2.827515 14 C 3.955361 4.189153 6.379673 2.804954 5.007304 15 C 1.746923 4.166615 7.815492 2.989312 4.301415 16 C 5.216994 1.352956 3.584362 3.724104 3.262548 17 C 6.213174 3.612804 3.610094 2.756170 3.652325 18 C 2.536414 6.251572 9.938989 4.331692 5.675657 19 C 6.524351 2.337858 2.341982 4.861265 4.302789 20 C 7.362804 4.107821 2.351687 4.145055 4.608834 21 C 5.816658 3.331749 5.767178 4.222641 1.342658 22 C 1.716640 5.999611 10.118629 5.058181 5.818207 23 C 7.468719 3.589873 1.338604 4.992967 4.855176 24 C 3.983091 7.629186 11.094927 5.131293 6.671880 25 C 7.008210 4.960267 6.189698 4.080054 2.086682 26 C 4.703192 8.720481 12.398901 6.502801 7.818394 27 C 4.971610 8.039587 11.023087 4.843966 6.750626 28 C 6.077980 9.992393 13.500826 7.428368 8.856607 29 C 6.289373 9.402205 12.244262 6.023489 7.926802 30 C 6.758602 10.297956 13.430329 7.222073 8.904277 31 C 8.192691 11.695552 14.696462 8.459304 10.163179 32 H 2.792626 2.423014 6.054537 3.303331 4.045935 33 H 3.272460 3.845946 7.409340 2.536907 2.078757 34 H 3.208104 2.251426 6.423263 3.349315 2.060835 35 H 4.393698 5.009304 6.934033 2.498215 5.185471 36 H 4.824008 4.019506 5.450252 3.097632 5.134458 37 H 3.896840 4.730302 7.071740 3.830111 5.916123 38 H 5.160889 4.529092 6.339974 0.973307 2.545069 39 H 6.411577 4.488285 4.495932 2.348223 3.936843 40 H 6.941194 2.581111 2.607122 5.830632 4.963163 41 H 8.315530 5.190746 2.588338 4.776376 5.447141 42 H 5.671564 2.900616 5.809931 4.867827 2.129242 43 H 2.453875 6.803647 11.076832 6.090721 6.616157 44 H 7.965244 5.963448 6.616817 4.684550 3.127387 45 H 4.429942 8.696811 12.634934 6.996957 8.056539 46 H 4.897994 7.411878 10.095324 3.908404 6.072403 47 H 6.781717 10.856587 14.497971 8.470751 9.773716 48 H 7.115263 9.878710 12.365362 6.186867 8.237234 6 7 8 9 10 6 N 0.000000 7 N 5.210161 0.000000 8 N 7.032132 2.253684 0.000000 9 N 7.612624 10.909283 12.997777 0.000000 10 C 3.207618 2.973356 4.410359 10.357830 0.000000 11 C 2.486165 4.471958 5.834034 10.040509 1.556702 12 C 3.571986 2.425840 3.600655 10.423019 1.547548 13 C 4.645701 3.304914 4.150136 11.787666 1.531886 14 C 2.990233 5.403618 6.897128 10.054936 2.546250 15 C 1.294682 4.942027 6.468752 8.866748 2.534065 16 C 5.513252 4.073351 4.217599 12.898144 2.561867 17 C 5.449913 3.654353 4.547434 12.158751 2.551026 18 C 1.380472 6.080115 7.831470 6.862756 4.400606 19 C 6.839600 4.969343 4.679896 14.192131 3.854714 20 C 6.787476 4.621255 4.981579 13.512306 3.841734 21 C 6.084028 2.198946 1.321106 12.471814 3.524277 22 C 2.314856 6.481318 7.932051 7.764262 4.758998 23 C 7.362434 5.174785 5.023882 14.445092 4.321899 24 C 2.459271 6.846231 8.760814 5.387811 5.518055 25 C 6.517127 1.322079 1.355219 12.057137 4.074317 26 C 3.738366 8.047176 9.874788 4.831184 6.809166 27 C 2.838304 6.655744 8.752250 4.833966 5.571330 28 C 4.875714 8.931570 10.847988 3.508410 7.911343 29 C 4.222335 7.696999 9.833856 3.510484 6.870682 30 C 5.068605 8.774669 10.828954 2.595989 7.937563 31 C 6.472904 9.930109 12.009585 1.157707 9.266612 32 H 3.327701 4.939561 5.916008 10.938412 2.141860 33 H 3.009122 2.716074 4.205493 9.444563 2.158210 34 H 3.973101 3.301661 3.915548 11.028561 2.199383 35 H 2.740064 5.333184 7.091356 9.253416 2.808139 36 H 4.028125 5.490775 6.789567 11.010761 2.765110 37 H 3.220615 6.410665 7.850139 10.090274 3.494632 38 H 3.786431 2.057083 4.152668 9.706247 1.937283 39 H 5.208993 3.624673 4.941997 11.445666 2.720926 40 H 7.583241 5.763181 5.147324 15.040774 4.715628 41 H 7.525276 5.246486 5.638279 13.918292 4.717966 42 H 6.382560 3.226231 2.153757 13.031830 3.911521 43 H 3.357161 7.311100 8.658904 7.727125 5.770133 44 H 7.252226 2.102053 2.150335 12.302344 4.913790 45 H 4.090863 8.447036 10.116927 5.636168 7.098312 46 H 2.462512 5.885237 8.044099 5.655573 4.781688 47 H 5.841638 9.891937 11.746494 3.485192 8.895255 48 H 4.858372 7.839077 10.038852 3.488282 7.202532 11 12 13 14 15 11 C 0.000000 12 C 2.543493 0.000000 13 C 2.520739 2.528720 0.000000 14 C 1.530949 3.900265 3.069318 0.000000 15 C 1.507103 2.881572 3.858944 2.488596 0.000000 16 C 3.178111 3.052518 1.392977 3.873950 4.493651 17 C 3.538058 3.668421 1.395700 3.572499 4.883689 18 C 3.670281 4.405255 5.876653 4.268635 2.216461 19 C 4.448485 4.363166 2.449179 4.886205 5.827454 20 C 4.713731 4.821406 2.436353 4.639230 6.138783 21 C 4.797498 2.529142 3.425508 6.004129 5.386152 22 C 3.914888 4.493741 6.156759 4.777369 2.435598 23 C 5.056584 5.073808 2.790014 5.178735 6.509577 24 C 4.937094 5.546164 7.014151 5.308207 3.584134 25 C 5.600333 3.472283 4.018374 6.517574 6.175171 26 C 6.157754 6.696507 8.312535 6.564631 4.720449 27 C 5.216888 5.786370 7.014115 5.356874 4.122456 28 C 7.350894 7.830824 9.415669 7.636919 5.970365 29 C 6.579605 7.065788 8.287214 6.622682 5.507962 30 C 7.531661 7.991368 9.404398 7.661796 6.298887 31 C 8.915380 9.327606 10.712459 8.973576 7.719192 32 H 1.095228 2.813265 2.635277 2.162070 2.117591 33 H 2.857188 1.092939 3.453866 4.179896 2.633428 34 H 2.719858 1.090111 2.893112 4.203936 3.019213 35 H 2.157677 4.161934 3.527023 1.090358 2.728399 36 H 2.170465 4.239626 2.700535 1.092374 3.442746 37 H 2.163046 4.697467 4.014962 1.092031 2.725574 38 H 3.226511 2.443236 2.699704 3.760049 3.746159 39 H 3.714601 3.927514 2.131607 3.542938 4.898724 40 H 5.171645 5.030849 3.425780 5.687717 6.479719 41 H 5.591750 5.744843 3.423724 5.326870 6.992834 42 H 4.938641 2.862492 3.737563 6.229435 5.518703 43 H 4.950523 5.352820 7.153162 5.826696 3.495580 44 H 6.461114 4.455278 4.809327 7.245831 7.034411 45 H 6.334308 6.874470 8.580877 6.858991 4.840294 46 H 4.567212 5.170105 6.158915 4.612313 3.717578 47 H 8.290228 8.743211 10.405380 8.606691 6.867400 48 H 7.050549 7.499250 8.537545 6.963353 6.145658 16 17 18 19 20 16 C 0.000000 17 C 2.372662 0.000000 18 C 6.627904 6.767445 0.000000 19 C 1.383632 2.789128 7.985699 0.000000 20 C 2.755013 1.391644 8.105955 2.427296 0.000000 21 C 3.371189 4.197685 6.849108 4.100939 4.814256 22 C 6.642237 7.244098 1.368011 7.996131 8.515388 23 C 2.362889 2.386902 8.615064 1.386946 1.385735 24 C 7.902491 7.745961 1.475130 9.251556 9.117521 25 C 4.519769 4.188747 7.364605 5.122063 4.822089 26 C 9.117997 9.107005 2.508403 10.480497 10.473851 27 C 8.086366 7.513303 2.483054 9.386158 8.887976 28 C 10.311722 10.100332 3.778889 11.666506 11.479473 29 C 9.408456 8.684586 3.762133 10.690490 10.047337 30 C 10.441935 9.911919 4.266790 11.762031 11.286806 31 C 11.795256 11.137803 5.705056 13.100403 12.501961 32 H 2.772823 3.825689 4.316133 3.985621 4.789510 33 H 4.112285 4.478494 3.634807 5.440511 5.728118 34 H 2.927268 4.212483 4.654505 4.217521 5.210083 35 H 4.585084 3.781832 4.058897 5.605418 4.949694 36 H 3.427135 2.935301 5.333064 4.202000 3.792096 37 H 4.604762 4.572336 4.297248 5.560374 5.527804 38 H 3.966404 2.882579 4.905003 5.021550 4.194356 39 H 3.353100 1.083646 6.546223 3.872718 2.150209 40 H 2.153789 3.871732 8.649522 1.082650 3.412409 41 H 3.838069 2.167713 8.871576 3.399183 1.083243 42 H 3.293725 4.692998 7.073895 3.955038 5.199021 43 H 7.556098 8.279407 2.211954 8.900865 9.538462 44 H 5.398572 4.714669 8.106539 5.874223 5.234277 45 H 9.243140 9.498917 2.735252 10.607633 10.839443 46 H 7.314182 6.545443 2.668973 8.570019 7.910120 47 H 11.249637 11.134952 4.656509 12.612839 12.512377 48 H 9.747075 8.768516 4.632827 10.974445 10.097623 21 22 23 24 25 21 C 0.000000 22 C 6.822350 0.000000 23 C 4.749349 8.817873 0.000000 24 C 7.905600 2.537962 9.767249 0.000000 25 C 2.090334 7.688262 5.233632 8.132243 0.000000 26 C 8.993486 3.026702 11.070520 1.400772 9.300213 27 C 8.058450 3.765778 9.711725 1.400792 7.935290 28 C 10.062991 4.408083 12.172864 2.421237 10.165531 29 C 9.234390 4.947395 10.946678 2.420808 8.929348 30 C 10.171515 5.205560 12.116899 2.791824 9.996762 31 C 11.430290 6.619678 13.394467 4.230106 11.110496 32 H 4.772915 4.233221 4.826620 5.696877 5.929524 33 H 3.250277 3.805503 6.102203 4.658620 3.885722 34 H 2.645937 4.423443 5.183848 5.940913 4.134699 35 H 6.317734 4.858909 5.725434 4.847401 6.509308 36 H 5.988022 5.800149 4.324133 6.368444 6.462343 37 H 6.876915 4.684901 5.940026 5.336995 7.537915 38 H 3.769442 5.614738 5.077735 5.601908 3.253563 39 H 4.703203 7.214287 3.374329 7.354118 4.288185 40 H 4.540654 8.511049 2.162400 9.978923 5.807894 41 H 5.659816 9.385066 2.140324 9.785986 5.350348 42 H 1.081224 6.845578 4.860168 8.245998 3.151368 43 H 7.542133 1.079831 9.786892 2.941589 8.473100 44 H 3.134297 8.538700 5.774672 8.744708 1.080371 45 H 9.146840 2.731999 11.314816 2.161018 9.675987 46 H 7.407210 4.025558 8.799013 2.145332 7.169179 47 H 10.941685 5.074407 13.168442 3.406349 11.105591 48 H 9.558112 5.889634 11.099702 3.406128 9.026405 26 27 28 29 30 26 C 0.000000 27 C 2.416514 0.000000 28 C 1.385697 2.791350 0.000000 29 C 2.789623 1.386643 2.427194 0.000000 30 C 2.407666 2.408642 1.399976 1.398990 0.000000 31 C 3.721913 3.723901 2.455543 2.456486 1.438283 32 H 6.807546 6.146572 8.076067 7.525236 8.389355 33 H 5.766076 4.923028 6.859313 6.165440 7.030437 34 H 6.976267 6.399364 8.204506 7.718780 8.531155 35 H 6.165841 4.644667 7.104446 5.826960 6.958987 36 H 7.644738 6.335905 8.699067 7.569323 8.665927 37 H 6.466354 5.539318 7.559302 6.779398 7.695510 38 H 6.943052 5.233539 7.799758 6.319712 7.528409 39 H 8.745175 6.942698 9.630905 8.022481 9.309768 40 H 11.149443 10.220350 12.383661 11.551244 12.567484 41 H 11.166579 9.427458 12.099392 10.508677 11.800286 42 H 9.264755 8.561153 10.414848 9.792717 10.654207 43 H 2.920126 4.302514 4.250767 5.301051 5.279174 44 H 9.918483 8.403399 10.681995 9.287011 10.392699 45 H 1.084773 3.403726 2.134909 3.874259 3.386933 46 H 3.393468 1.083663 3.874900 2.150675 3.396453 47 H 2.150245 3.875504 1.084201 3.407373 2.155330 48 H 3.873890 2.150910 3.407258 1.084305 2.153932 31 32 33 34 35 31 C 0.000000 32 H 9.798499 0.000000 33 H 8.354464 3.336002 0.000000 34 H 9.908539 2.568653 1.783439 0.000000 35 H 8.207793 3.061745 4.247092 4.690756 0.000000 36 H 9.949448 2.509106 4.739085 4.528430 1.778249 37 H 9.008362 2.490335 4.903302 4.832977 1.775035 38 H 8.706565 4.039169 2.554144 3.501497 3.442002 39 H 10.467234 4.272295 4.524274 4.674677 3.429471 40 H 13.932153 4.528321 6.114784 4.680138 6.498141 41 H 12.952018 5.759775 6.587328 6.220738 5.495673 42 H 11.960275 4.678471 3.644144 2.538835 6.701808 43 H 6.621679 5.170992 4.622969 5.186834 5.921152 44 H 11.417185 6.870432 4.774066 5.186316 7.125385 45 H 4.588294 6.829809 5.981132 6.987165 6.621021 46 H 4.604210 5.580514 4.411000 5.893598 3.804195 47 H 2.671742 8.954201 7.759542 9.048888 8.119297 48 H 2.672744 8.060491 6.646808 8.256213 6.057285 36 37 38 39 40 36 H 0.000000 37 H 1.774674 0.000000 38 H 3.951776 4.796511 0.000000 39 H 3.038513 4.593422 2.430278 0.000000 40 H 5.034910 6.242147 5.992850 4.955296 0.000000 41 H 4.434873 6.206971 4.759973 2.505979 4.295741 42 H 6.208653 6.991559 4.578864 5.355418 4.155912 43 H 6.845743 5.662830 6.592788 8.270380 9.348659 44 H 7.149065 8.300000 3.772753 4.658199 6.588019 45 H 7.946629 6.664376 7.469350 9.248979 11.188781 46 H 5.515533 4.947384 4.305979 5.918330 9.455975 47 H 9.680998 8.465330 8.836656 10.691515 13.292875 48 H 7.823116 7.203820 6.407640 8.001328 11.891801 41 42 43 44 45 41 H 0.000000 42 H 6.129448 0.000000 43 H 10.427351 7.497535 0.000000 44 H 5.566718 4.167359 9.326270 0.000000 45 H 11.602835 9.296014 2.273673 10.373666 0.000000 46 H 8.404524 7.976763 4.768128 7.606851 4.293448 47 H 13.152973 11.247191 4.710081 11.631977 2.464230 48 H 10.455286 10.207464 6.320753 9.268644 4.958490 46 47 48 46 H 0.000000 47 H 4.959078 0.000000 48 H 2.488664 4.298876 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895481 0.0619470 0.0599396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2064925743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.001308 0.004492 0.003114 Rot= 1.000000 -0.000119 -0.000103 0.000254 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3358 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87190150 A.U. after 10 cycles NFock= 10 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 -0.000174710 -0.000048540 0.000049839 2 9 -0.000286491 -0.000510232 0.000167786 3 9 0.000132454 -0.000016684 0.000043827 4 8 -0.000034880 -0.000409890 0.000257744 5 7 0.000321779 0.000305836 -0.000312907 6 7 0.000116363 0.000086849 0.000104990 7 7 0.000433573 -0.000439219 -0.000217379 8 7 -0.000379041 0.000211482 0.000263726 9 7 -0.000160088 -0.000052136 0.000082832 10 6 -0.000053870 0.000057275 -0.000005357 11 6 0.000044546 0.000344498 -0.000402449 12 6 0.000407962 0.000143738 0.000042772 13 6 -0.000016053 0.000157040 -0.000243788 14 6 0.000048166 0.000108170 0.000087964 15 6 0.000350276 -0.000003099 -0.000022675 16 6 -0.000088542 0.000041904 -0.000289333 17 6 0.000154590 -0.000217362 0.000251100 18 6 -0.000173576 -0.000047417 -0.000327605 19 6 -0.000034490 -0.000008556 -0.000055359 20 6 -0.000099596 -0.000058567 0.000113165 21 6 -0.000070908 0.000749049 -0.000710528 22 6 -0.000047392 -0.000008209 0.000055413 23 6 -0.000097605 0.000049063 -0.000077143 24 6 -0.000020300 0.000070397 -0.000171173 25 6 -0.000222673 -0.000758814 0.001047690 26 6 -0.000147117 0.000078952 -0.000249309 27 6 -0.000124275 -0.000170695 0.000433680 28 6 -0.000155918 0.000074943 -0.000263934 29 6 0.000183669 -0.000057962 0.000297526 30 6 0.000037421 -0.000027417 0.000083223 31 6 0.000345905 0.000107967 -0.000158206 32 1 -0.000263199 -0.000049617 0.000184040 33 1 0.000016310 0.000004906 -0.000148941 34 1 0.000263771 0.000182800 -0.000128512 35 1 0.000036578 0.000088941 0.000036453 36 1 -0.000056518 0.000011671 0.000013652 37 1 0.000045757 -0.000024577 -0.000006815 38 1 -0.000097466 -0.000025475 0.000160638 39 1 0.000149044 0.000055212 0.000023125 40 1 0.000012822 0.000023716 -0.000065971 41 1 -0.000008348 0.000007700 0.000071594 42 1 -0.000082620 0.000057356 -0.000077544 43 1 -0.000084772 0.000033485 -0.000055298 44 1 -0.000021766 -0.000047265 0.000106162 45 1 -0.000029036 -0.000042749 0.000026467 46 1 -0.000172715 -0.000053974 0.000031132 47 1 0.000035906 0.000034258 -0.000095667 48 1 0.000067069 -0.000008752 0.000049359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047690 RMS 0.000217521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340701 RMS 0.000233014 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= -8.62D-06 DEPred=-4.79D-05 R= 1.80D-01 Trust test= 1.80D-01 RLast= 8.82D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00227 0.00264 0.00358 0.00673 0.00762 Eigenvalues --- 0.01050 0.01100 0.01235 0.01468 0.01552 Eigenvalues --- 0.01576 0.01577 0.01696 0.01739 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 0.02482 Eigenvalues --- 0.02531 0.02570 0.02633 0.03899 0.04505 Eigenvalues --- 0.04760 0.05379 0.05476 0.05656 0.05733 Eigenvalues --- 0.05789 0.06394 0.07278 0.09103 0.12634 Eigenvalues --- 0.13739 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16144 0.16759 Eigenvalues --- 0.16901 0.18051 0.18874 0.21419 0.22041 Eigenvalues --- 0.22304 0.22496 0.23286 0.23633 0.23799 Eigenvalues --- 0.23870 0.24407 0.24624 0.24707 0.24833 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26243 0.27273 0.29098 0.29199 0.29448 Eigenvalues --- 0.29873 0.31661 0.32513 0.32864 0.34311 Eigenvalues --- 0.34453 0.34523 0.34572 0.34786 0.35212 Eigenvalues --- 0.35338 0.35386 0.35469 0.35482 0.35541 Eigenvalues --- 0.35615 0.35683 0.35777 0.35898 0.36011 Eigenvalues --- 0.36183 0.38197 0.39824 0.41867 0.42462 Eigenvalues --- 0.42845 0.43175 0.44912 0.45604 0.46005 Eigenvalues --- 0.46718 0.46877 0.47295 0.47379 0.47689 Eigenvalues --- 0.47773 0.48204 0.48482 0.49805 0.52128 Eigenvalues --- 0.52707 0.53574 0.55259 0.56261 0.60083 Eigenvalues --- 0.61349 0.65389 1.29371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.66200842D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53287 0.27107 0.19606 Iteration 1 RMS(Cart)= 0.01109504 RMS(Int)= 0.00004485 Iteration 2 RMS(Cart)= 0.00008584 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30121 -0.00007 0.00063 -0.00077 -0.00014 3.30107 R2 3.24398 0.00002 0.00057 -0.00058 -0.00002 3.24396 R3 2.55672 0.00013 0.00051 -0.00046 0.00004 2.55676 R4 2.52959 -0.00014 -0.00092 0.00091 -0.00001 2.52958 R5 2.65645 -0.00055 -0.00078 0.00029 -0.00049 2.65595 R6 1.83928 -0.00002 0.00000 -0.00002 -0.00002 1.83926 R7 2.54918 -0.00064 -0.00026 -0.00025 -0.00051 2.54867 R8 2.73940 0.00007 -0.00040 0.00049 0.00009 2.73948 R9 2.53726 0.00039 0.00071 -0.00045 0.00026 2.53752 R10 2.44659 -0.00024 -0.00073 0.00063 -0.00010 2.44649 R11 2.60871 -0.00046 -0.00046 0.00006 -0.00040 2.60831 R12 2.49837 0.00026 0.00016 0.00003 0.00019 2.49856 R13 2.49653 -0.00067 -0.00104 0.00060 -0.00044 2.49609 R14 2.56099 -0.00036 -0.00049 0.00020 -0.00029 2.56071 R15 2.18775 -0.00019 -0.00015 0.00011 -0.00005 2.18770 R16 2.94174 -0.00056 0.00003 -0.00099 -0.00096 2.94078 R17 2.92444 0.00021 0.00017 -0.00017 -0.00000 2.92444 R18 2.89484 0.00026 -0.00006 0.00036 0.00030 2.89515 R19 2.89307 -0.00022 -0.00015 -0.00012 -0.00028 2.89280 R20 2.84801 -0.00019 -0.00025 -0.00004 -0.00029 2.84772 R21 2.06968 0.00031 0.00045 -0.00021 0.00023 2.06992 R22 2.06536 0.00001 0.00009 -0.00008 0.00001 2.06536 R23 2.06001 -0.00026 -0.00000 -0.00017 -0.00017 2.05984 R24 2.63235 0.00041 -0.00017 0.00050 0.00034 2.63268 R25 2.63749 -0.00031 -0.00023 -0.00002 -0.00025 2.63724 R26 2.06048 0.00003 -0.00005 0.00013 0.00007 2.06055 R27 2.06429 0.00004 0.00009 -0.00007 0.00002 2.06431 R28 2.06364 0.00004 0.00004 0.00000 0.00004 2.06368 R29 2.61469 0.00006 -0.00009 0.00017 0.00008 2.61476 R30 2.62983 0.00002 -0.00015 0.00019 0.00003 2.62986 R31 2.04779 0.00010 0.00010 -0.00003 0.00007 2.04786 R32 2.58517 0.00012 -0.00003 0.00015 0.00012 2.58528 R33 2.78759 -0.00016 -0.00016 -0.00005 -0.00021 2.78739 R34 2.62095 -0.00019 0.00003 -0.00021 -0.00018 2.62077 R35 2.04591 -0.00006 -0.00008 0.00001 -0.00007 2.04584 R36 2.61866 -0.00025 -0.00002 -0.00021 -0.00022 2.61844 R37 2.04703 -0.00006 -0.00004 -0.00004 -0.00008 2.04695 R38 2.04322 -0.00006 0.00002 -0.00009 -0.00007 2.04314 R39 2.04058 -0.00009 -0.00012 0.00001 -0.00011 2.04048 R40 2.64708 -0.00020 -0.00045 0.00030 -0.00016 2.64692 R41 2.64711 -0.00053 -0.00038 -0.00012 -0.00050 2.64661 R42 2.04161 -0.00010 -0.00009 -0.00005 -0.00013 2.04147 R43 2.61859 0.00011 -0.00003 0.00015 0.00012 2.61870 R44 2.04992 0.00004 0.00020 -0.00018 0.00003 2.04995 R45 2.62037 0.00021 0.00004 0.00016 0.00020 2.62057 R46 2.04783 0.00013 0.00019 -0.00005 0.00015 2.04797 R47 2.64557 -0.00032 -0.00031 0.00002 -0.00028 2.64529 R48 2.04884 -0.00002 0.00004 -0.00008 -0.00003 2.04881 R49 2.64371 -0.00018 -0.00021 0.00006 -0.00015 2.64356 R50 2.04904 -0.00005 0.00005 -0.00011 -0.00007 2.04897 R51 2.71796 0.00021 0.00024 -0.00003 0.00021 2.71817 A1 1.55972 -0.00025 -0.00054 0.00022 -0.00032 1.55939 A2 1.87884 -0.00034 -0.00012 -0.00082 -0.00094 1.87790 A3 2.09678 -0.00004 -0.00027 0.00019 -0.00009 2.09669 A4 1.91223 -0.00003 -0.00040 0.00039 -0.00002 1.91221 A5 2.26566 0.00006 0.00068 -0.00072 -0.00005 2.26561 A6 1.95228 -0.00007 0.00035 -0.00062 -0.00027 1.95201 A7 1.79316 -0.00059 -0.00044 -0.00066 -0.00110 1.79206 A8 1.79255 -0.00073 -0.00054 -0.00105 -0.00159 1.79095 A9 1.87240 0.00017 -0.00013 -0.00115 -0.00128 1.87112 A10 1.90322 -0.00042 -0.00051 -0.00097 -0.00148 1.90174 A11 1.93066 -0.00023 -0.00038 -0.00017 -0.00054 1.93012 A12 1.92058 -0.00006 0.00036 0.00007 0.00043 1.92100 A13 1.90937 -0.00034 -0.00082 0.00129 0.00048 1.90985 A14 1.92688 0.00086 0.00143 0.00086 0.00229 1.92917 A15 1.93914 -0.00001 -0.00074 0.00052 -0.00022 1.93892 A16 1.94767 -0.00004 -0.00036 -0.00025 -0.00061 1.94706 A17 1.85763 -0.00002 -0.00003 0.00028 0.00025 1.85788 A18 1.91978 -0.00004 -0.00043 0.00007 -0.00036 1.91943 A19 1.91487 0.00006 0.00102 -0.00038 0.00064 1.91551 A20 1.88278 0.00005 0.00062 -0.00026 0.00036 1.88314 A21 1.92855 0.00014 0.00051 -0.00051 0.00000 1.92855 A22 1.90030 0.00001 0.00014 -0.00019 -0.00005 1.90024 A23 1.87852 -0.00010 0.00039 -0.00026 0.00013 1.87865 A24 1.89215 -0.00023 -0.00131 0.00059 -0.00072 1.89143 A25 1.95161 0.00018 0.00026 0.00042 0.00068 1.95229 A26 1.91220 -0.00000 0.00002 -0.00007 -0.00005 1.91215 A27 2.13332 0.00134 0.00106 0.00048 0.00155 2.13487 A28 2.11478 -0.00111 -0.00095 -0.00031 -0.00126 2.11351 A29 2.03509 -0.00023 -0.00012 -0.00017 -0.00028 2.03480 A30 1.91382 -0.00014 -0.00137 0.00109 -0.00028 1.91354 A31 1.92938 -0.00003 0.00002 -0.00004 -0.00003 1.92935 A32 1.91949 0.00005 0.00031 -0.00019 0.00012 1.91961 A33 1.90439 0.00008 0.00050 -0.00042 0.00008 1.90447 A34 1.89976 0.00003 0.00023 -0.00025 -0.00002 1.89974 A35 1.89661 0.00002 0.00033 -0.00020 0.00013 1.89674 A36 1.98811 0.00026 0.00016 0.00026 0.00042 1.98854 A37 2.11494 -0.00005 0.00046 -0.00064 -0.00018 2.11476 A38 2.18013 -0.00021 -0.00063 0.00038 -0.00024 2.17989 A39 2.07433 0.00058 0.00026 0.00048 0.00074 2.07507 A40 2.04832 -0.00050 -0.00020 -0.00046 -0.00067 2.04765 A41 2.16049 -0.00007 -0.00004 -0.00001 -0.00005 2.16044 A42 2.12706 0.00021 0.00005 0.00022 0.00027 2.12734 A43 2.06000 -0.00023 -0.00115 0.00090 -0.00025 2.05975 A44 2.09608 0.00002 0.00111 -0.00113 -0.00002 2.09606 A45 2.00280 0.00002 -0.00020 0.00027 0.00007 2.00287 A46 2.07464 -0.00029 -0.00076 0.00028 -0.00048 2.07416 A47 2.20571 0.00026 0.00096 -0.00056 0.00040 2.20611 A48 2.04284 0.00012 0.00038 -0.00022 0.00017 2.04301 A49 2.11543 -0.00003 0.00009 -0.00011 -0.00002 2.11542 A50 2.12491 -0.00010 -0.00047 0.00032 -0.00015 2.12476 A51 2.06822 0.00005 0.00035 -0.00033 0.00001 2.06823 A52 2.12586 0.00001 0.00036 -0.00033 0.00003 2.12589 A53 2.08910 -0.00005 -0.00070 0.00067 -0.00004 2.08907 A54 1.92560 0.00051 0.00062 0.00036 0.00098 1.92658 A55 2.13880 -0.00015 -0.00021 0.00001 -0.00020 2.13860 A56 2.21877 -0.00036 -0.00041 -0.00038 -0.00078 2.21799 A57 1.92184 0.00003 0.00022 -0.00013 0.00010 1.92193 A58 2.11159 -0.00004 0.00035 -0.00051 -0.00016 2.11143 A59 2.24972 0.00000 -0.00058 0.00064 0.00006 2.24978 A60 2.06749 0.00001 0.00026 -0.00024 0.00002 2.06751 A61 2.08303 0.00006 0.00036 -0.00027 0.00010 2.08312 A62 2.13266 -0.00008 -0.00062 0.00051 -0.00011 2.13255 A63 2.11905 0.00031 0.00078 -0.00025 0.00053 2.11957 A64 2.08353 -0.00025 -0.00075 0.00035 -0.00040 2.08313 A65 2.08061 -0.00006 -0.00003 -0.00010 -0.00013 2.08048 A66 2.00103 0.00085 0.00077 0.00094 0.00170 2.00273 A67 2.12507 -0.00037 -0.00025 -0.00047 -0.00072 2.12435 A68 2.15708 -0.00047 -0.00052 -0.00047 -0.00098 2.15609 A69 2.10604 0.00006 0.00007 0.00003 0.00010 2.10614 A70 2.09880 -0.00006 -0.00040 0.00030 -0.00010 2.09870 A71 2.07825 0.00000 0.00033 -0.00033 0.00000 2.07826 A72 2.10421 -0.00002 -0.00037 0.00035 -0.00002 2.10419 A73 2.07470 -0.00013 -0.00095 0.00068 -0.00027 2.07443 A74 2.10428 0.00014 0.00132 -0.00104 0.00029 2.10456 A75 2.08751 0.00010 0.00042 -0.00027 0.00015 2.08766 A76 2.10423 0.00006 0.00050 -0.00035 0.00016 2.10439 A77 2.09142 -0.00016 -0.00093 0.00062 -0.00031 2.09111 A78 2.08896 0.00018 0.00079 -0.00052 0.00027 2.08923 A79 2.10378 -0.00002 0.00017 -0.00017 0.00001 2.10379 A80 2.09044 -0.00016 -0.00097 0.00069 -0.00028 2.09016 A81 2.09900 -0.00026 -0.00089 0.00051 -0.00038 2.09863 A82 2.09083 0.00011 0.00029 -0.00012 0.00017 2.09099 A83 2.09335 0.00015 0.00060 -0.00039 0.00021 2.09356 A84 3.14089 -0.00002 -0.00023 -0.00006 -0.00029 3.14060 A85 3.14113 0.00001 0.00010 -0.00004 0.00006 3.14118 D1 0.00645 0.00001 -0.00015 0.00058 0.00042 0.00687 D2 -3.13508 0.00005 0.00185 -0.00042 0.00142 -3.13365 D3 -0.00647 -0.00002 0.00013 -0.00097 -0.00085 -0.00731 D4 3.12628 -0.00003 -0.00031 -0.00049 -0.00079 3.12549 D5 -2.87648 -0.00007 0.00344 -0.00246 0.00098 -2.87550 D6 -0.79695 -0.00027 0.00351 -0.00356 -0.00005 -0.79700 D7 1.32530 0.00037 0.00472 -0.00323 0.00149 1.32679 D8 3.02977 -0.00000 -0.00003 0.00001 -0.00002 3.02975 D9 0.01480 0.00002 -0.00008 0.00117 0.00109 0.01589 D10 -1.02907 0.00022 0.00113 0.00203 0.00316 -1.02592 D11 1.04719 0.00002 -0.00008 0.00233 0.00225 1.04944 D12 3.11860 -0.00003 0.00024 0.00200 0.00224 3.12084 D13 1.95698 0.00018 0.00108 0.00072 0.00180 1.95877 D14 -2.24995 -0.00002 -0.00013 0.00102 0.00089 -2.24906 D15 -0.17853 -0.00007 0.00019 0.00069 0.00088 -0.17765 D16 -0.02067 -0.00005 0.00006 -0.00141 -0.00136 -0.02203 D17 3.12642 -0.00005 -0.00083 -0.00011 -0.00094 3.12548 D18 -3.01960 -0.00001 0.00010 -0.00021 -0.00010 -3.01970 D19 0.12749 -0.00001 -0.00079 0.00110 0.00031 0.12781 D20 -0.00445 0.00000 0.00013 0.00000 0.00013 -0.00431 D21 3.13707 -0.00004 -0.00195 0.00104 -0.00091 3.13616 D22 -0.00076 -0.00002 -0.00003 -0.00079 -0.00083 -0.00159 D23 -3.13437 0.00001 0.00038 -0.00012 0.00026 -3.13411 D24 -0.00460 -0.00001 0.00006 -0.00059 -0.00053 -0.00513 D25 3.13165 -0.00002 -0.00022 -0.00029 -0.00051 3.13115 D26 0.01649 0.00003 -0.00002 0.00096 0.00093 0.01742 D27 -3.13092 0.00003 0.00092 -0.00042 0.00049 -3.13042 D28 -0.00728 -0.00002 -0.00002 -0.00021 -0.00023 -0.00751 D29 3.13977 -0.00000 0.00026 -0.00052 -0.00026 3.13951 D30 -0.91036 0.00004 0.00101 0.00698 0.00800 -0.90236 D31 1.23916 -0.00004 -0.00033 0.00727 0.00694 1.24610 D32 -2.99420 -0.00001 0.00021 0.00699 0.00720 -2.98700 D33 -2.97870 0.00049 0.00151 0.00878 0.01028 -2.96842 D34 -0.82918 0.00040 0.00016 0.00906 0.00923 -0.81995 D35 1.22065 0.00043 0.00070 0.00878 0.00948 1.23013 D36 1.18466 -0.00033 0.00003 0.00683 0.00686 1.19152 D37 -2.94900 -0.00041 -0.00132 0.00712 0.00581 -2.94320 D38 -0.89918 -0.00038 -0.00078 0.00684 0.00606 -0.89311 D39 1.28860 0.00004 -0.00013 0.01071 0.01058 1.29918 D40 -0.79260 0.00009 0.00020 0.01088 0.01108 -0.78152 D41 -2.90251 0.00013 0.00088 0.01030 0.01119 -2.89132 D42 -2.94529 -0.00004 -0.00039 0.00878 0.00840 -2.93690 D43 1.25669 0.00001 -0.00005 0.00895 0.00890 1.26559 D44 -0.85322 0.00005 0.00063 0.00838 0.00901 -0.84421 D45 -0.83595 0.00005 -0.00024 0.01100 0.01076 -0.82519 D46 -2.91715 0.00010 0.00009 0.01117 0.01126 -2.90589 D47 1.25612 0.00015 0.00077 0.01060 0.01137 1.26749 D48 -3.01948 -0.00034 -0.01133 -0.00465 -0.01599 -3.03546 D49 0.12196 -0.00018 -0.00861 -0.00473 -0.01334 0.10861 D50 1.20478 -0.00019 -0.01044 -0.00394 -0.01438 1.19040 D51 -1.93697 -0.00004 -0.00772 -0.00402 -0.01174 -1.94871 D52 -0.91124 -0.00045 -0.01127 -0.00541 -0.01669 -0.92792 D53 2.23020 -0.00030 -0.00855 -0.00549 -0.01405 2.21615 D54 1.11209 -0.00004 0.00068 -0.00297 -0.00230 1.10979 D55 -0.98829 -0.00002 0.00092 -0.00312 -0.00219 -0.99048 D56 -3.08264 -0.00006 0.00030 -0.00272 -0.00242 -3.08506 D57 -1.05336 0.00005 0.00195 -0.00306 -0.00111 -1.05447 D58 3.12945 0.00006 0.00220 -0.00321 -0.00101 3.12844 D59 1.03509 0.00003 0.00158 -0.00281 -0.00123 1.03386 D60 -3.12181 -0.00003 0.00083 -0.00256 -0.00173 -3.12354 D61 1.06100 -0.00002 0.00108 -0.00270 -0.00162 1.05938 D62 -1.03335 -0.00005 0.00045 -0.00230 -0.00185 -1.03520 D63 1.86496 -0.00001 -0.00001 -0.00083 -0.00084 1.86411 D64 -1.27656 0.00004 0.00222 -0.00195 0.00027 -1.27629 D65 -2.25773 -0.00007 -0.00152 -0.00029 -0.00181 -2.25954 D66 0.88393 -0.00003 0.00071 -0.00140 -0.00069 0.88324 D67 -0.16964 0.00001 -0.00015 -0.00087 -0.00102 -0.17066 D68 2.97202 0.00005 0.00208 -0.00198 0.00010 2.97212 D69 0.01007 -0.00018 -0.00061 -0.00061 -0.00122 0.00885 D70 3.14090 0.00005 0.00133 -0.00036 0.00097 -3.14131 D71 -3.13137 -0.00033 -0.00322 -0.00053 -0.00375 -3.13512 D72 -0.00054 -0.00010 -0.00128 -0.00028 -0.00155 -0.00210 D73 3.13951 -0.00003 -0.00128 0.00062 -0.00066 3.13885 D74 0.00768 -0.00009 -0.00176 0.00068 -0.00108 0.00661 D75 -0.00223 0.00012 0.00129 0.00054 0.00184 -0.00039 D76 -3.13406 0.00006 0.00081 0.00061 0.00142 -3.13264 D77 3.13355 0.00024 0.00229 0.00017 0.00246 3.13601 D78 -0.00521 0.00019 0.00188 0.00002 0.00190 -0.00331 D79 0.00257 0.00002 0.00037 -0.00008 0.00029 0.00286 D80 -3.13618 -0.00003 -0.00004 -0.00024 -0.00027 -3.13645 D81 0.00282 -0.00006 -0.00044 -0.00044 -0.00088 0.00194 D82 -3.13931 -0.00005 -0.00061 0.00001 -0.00059 -3.13991 D83 3.13445 0.00001 0.00004 -0.00050 -0.00046 3.13399 D84 -0.00768 0.00001 -0.00013 -0.00004 -0.00017 -0.00785 D85 0.00556 0.00003 -0.00008 0.00121 0.00113 0.00669 D86 -3.12629 0.00004 0.00039 0.00068 0.00107 -3.12522 D87 3.13848 -0.00001 -0.00054 0.00048 -0.00006 3.13842 D88 0.00662 0.00000 -0.00008 -0.00005 -0.00012 0.00650 D89 -2.95099 -0.00002 -0.00024 -0.00035 -0.00059 -2.95159 D90 0.19125 -0.00002 -0.00009 -0.00077 -0.00086 0.19039 D91 0.19960 0.00002 0.00024 0.00040 0.00064 0.20024 D92 -2.94134 0.00001 0.00039 -0.00001 0.00037 -2.94097 D93 3.14088 -0.00002 -0.00023 -0.00016 -0.00039 3.14048 D94 -0.00194 0.00005 0.00057 0.00020 0.00077 -0.00117 D95 -0.00357 0.00003 0.00018 -0.00001 0.00018 -0.00340 D96 3.13679 0.00011 0.00099 0.00036 0.00134 3.13813 D97 3.13972 0.00004 0.00027 0.00042 0.00069 3.14040 D98 -0.00064 -0.00004 -0.00054 0.00005 -0.00049 -0.00113 D99 -0.00135 0.00004 0.00043 -0.00003 0.00041 -0.00094 D100 3.14148 -0.00004 -0.00038 -0.00039 -0.00077 3.14071 D101 -3.13220 -0.00000 0.00037 -0.00049 -0.00012 -3.13232 D102 0.02375 0.00001 0.00075 -0.00069 0.00006 0.02381 D103 0.00874 0.00001 0.00022 -0.00007 0.00014 0.00888 D104 -3.11849 0.00002 0.00060 -0.00027 0.00033 -3.11817 D105 3.13384 0.00000 -0.00043 0.00051 0.00008 3.13392 D106 -0.00543 -0.00001 -0.00063 0.00060 -0.00002 -0.00545 D107 -0.00712 -0.00001 -0.00029 0.00010 -0.00018 -0.00730 D108 3.13680 -0.00002 -0.00048 0.00020 -0.00028 3.13652 D109 -0.00446 -0.00000 0.00001 -0.00005 -0.00004 -0.00450 D110 -3.13913 0.00000 0.00009 -0.00001 0.00008 -3.13905 D111 3.12294 -0.00001 -0.00037 0.00015 -0.00022 3.12272 D112 -0.01172 -0.00001 -0.00029 0.00019 -0.00010 -0.01183 D113 0.00126 0.00001 0.00012 -0.00001 0.00011 0.00137 D114 -3.13875 -0.00000 0.00001 -0.00006 -0.00005 -3.13880 D115 3.14049 0.00001 0.00032 -0.00010 0.00021 3.14071 D116 0.00048 0.00000 0.00020 -0.00015 0.00005 0.00053 D117 -0.00151 -0.00000 -0.00018 0.00015 -0.00003 -0.00154 D118 -3.13987 0.00000 -0.00009 0.00023 0.00013 -3.13974 D119 3.13320 -0.00001 -0.00025 0.00011 -0.00014 3.13306 D120 -0.00516 -0.00000 -0.00017 0.00018 0.00002 -0.00514 D121 0.00311 0.00000 0.00011 -0.00012 -0.00001 0.00310 D122 3.14146 -0.00001 0.00003 -0.00020 -0.00017 3.14129 D123 -3.14005 0.00001 0.00023 -0.00007 0.00016 -3.13990 D124 -0.00170 0.00000 0.00014 -0.00015 -0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.001341 0.000002 NO RMS Force 0.000233 0.000001 NO Maximum Displacement 0.051616 0.000006 NO RMS Displacement 0.011091 0.000004 NO Predicted change in Energy=-2.827003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741567 -1.573873 2.607527 2 9 0 -3.544180 -0.888804 1.754203 3 9 0 -6.953973 -0.970037 -1.448508 4 8 0 -0.789523 0.281748 -1.250763 5 7 0 -2.177938 2.000150 0.766919 6 7 0 1.563695 -1.047283 0.239122 7 7 0 -1.980679 2.735199 -0.346533 8 7 0 -3.801087 3.466037 0.765417 9 7 0 8.681683 0.819227 -1.707830 10 6 0 -1.502955 -0.190179 -0.135576 11 6 0 -0.870139 -1.551859 0.273219 12 6 0 -1.361500 0.829300 1.020085 13 6 0 -2.978730 -0.399931 -0.489492 14 6 0 -0.775452 -2.497670 -0.926711 15 6 0 0.491704 -1.366280 0.891147 16 6 0 -3.932208 -0.744171 0.466155 17 6 0 -3.432929 -0.255580 -1.801160 18 6 0 2.659169 -0.941852 1.072152 19 6 0 -5.271658 -0.941140 0.180450 20 6 0 -4.768901 -0.445323 -2.141596 21 6 0 -3.273977 2.438685 1.406829 22 6 0 2.400411 -1.187930 2.392799 23 6 0 -5.664562 -0.784812 -1.140361 24 6 0 3.963492 -0.574717 0.489363 25 6 0 -2.976952 3.603282 -0.301435 26 6 0 5.147900 -0.669675 1.231044 27 6 0 4.020663 -0.120617 -0.834270 28 6 0 6.363406 -0.310104 0.671063 29 6 0 5.232337 0.239861 -1.404331 30 6 0 6.407541 0.147463 -0.651131 31 6 0 7.667293 0.519613 -1.237224 32 1 0 -1.528953 -1.984058 1.034116 33 1 0 -0.314198 1.135423 1.083118 34 1 0 -1.676354 0.407166 1.974449 35 1 0 -0.104852 -2.074259 -1.675033 36 1 0 -1.760486 -2.649342 -1.373937 37 1 0 -0.382943 -3.465873 -0.608744 38 1 0 -1.007135 1.223849 -1.362113 39 1 0 -2.709077 0.003583 -2.564862 40 1 0 -5.978259 -1.203473 0.957592 41 1 0 -5.119701 -0.334433 -3.160404 42 1 0 -3.633948 1.986238 2.320434 43 1 0 3.076982 -1.156205 3.233726 44 1 0 -3.105859 4.359847 -1.061726 45 1 0 5.126058 -1.039848 2.250485 46 1 0 3.101480 -0.053865 -1.404481 47 1 0 7.279500 -0.386478 1.245862 48 1 0 5.275827 0.593817 -2.428277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423247 0.000000 3 F 8.719941 4.678743 0.000000 4 O 4.546864 4.241244 6.293370 0.000000 5 N 4.968398 3.344757 6.044885 2.991930 0.000000 6 N 2.561744 5.330195 8.683589 3.086052 4.854403 7 N 5.891111 4.471132 6.298950 2.873309 1.348698 8 N 7.030631 4.473068 5.875449 4.824334 2.187108 9 N 9.348512 12.820873 15.739836 9.497449 11.200461 10 C 3.804878 2.868090 5.660880 1.405469 2.463257 11 C 2.836737 3.127851 6.349480 2.385610 3.817177 12 C 3.566245 2.873134 6.372387 2.404938 1.449673 13 C 4.980992 2.364931 4.128836 2.415957 2.824930 14 C 3.955450 4.176315 6.385926 2.798281 5.006569 15 C 1.746850 4.154661 7.814671 2.990873 4.298286 16 C 5.207500 1.352979 3.584412 3.725156 3.270966 17 C 6.212957 3.613025 3.610064 2.753044 3.641202 18 C 2.536538 6.240958 9.938160 4.334352 5.669757 19 C 6.515362 2.337438 2.341905 4.861416 4.308856 20 C 7.361594 4.107781 2.351645 4.142182 4.599228 21 C 5.802318 3.356465 5.771888 4.229383 1.342795 22 C 1.716631 5.986271 10.114722 5.060749 5.811077 23 C 7.463764 3.589615 1.338597 4.991568 4.852864 24 C 3.983181 7.619949 11.095164 5.133490 6.665143 25 C 7.006595 4.972547 6.168283 4.088845 2.085626 26 C 4.704046 8.710567 12.398610 6.505195 7.810971 27 C 4.970954 8.032257 11.024583 4.844921 6.744191 28 C 6.078822 9.983404 13.501136 7.430216 8.848786 29 C 6.289010 9.395610 12.246303 6.023964 7.919919 30 C 6.759076 10.290590 13.431853 7.223249 8.896840 31 C 8.193318 11.688858 14.698473 8.460171 10.155646 32 H 2.792693 2.404007 6.051653 3.301713 4.045552 33 H 3.283100 3.870482 7.411390 2.530158 2.078763 34 H 3.189302 2.284036 6.439455 3.347267 2.060900 35 H 4.393988 4.999394 6.941258 2.489889 5.182820 36 H 4.823791 4.008281 5.458748 3.090183 5.135690 37 H 3.897254 4.713621 7.079041 3.823893 5.915392 38 H 5.161709 4.539969 6.339202 0.973297 2.550726 39 H 6.414742 4.488660 4.495923 2.342844 3.920351 40 H 6.929325 2.580377 2.606881 5.831440 4.974133 41 H 8.316231 5.190660 2.588269 4.772510 5.433978 42 H 5.648181 2.931645 5.828126 4.873345 2.129218 43 H 2.453718 6.789719 11.071496 6.093293 6.607715 44 H 7.967128 5.972429 6.585229 4.693830 3.126204 45 H 4.431300 8.685744 12.633866 6.999961 8.049280 46 H 4.896511 7.405350 10.097200 3.908474 6.066812 47 H 6.782964 10.847248 14.497997 8.472827 9.765680 48 H 7.114612 9.873390 12.368249 6.186468 8.230775 6 7 8 9 10 6 N 0.000000 7 N 5.216584 0.000000 8 N 7.030500 2.254871 0.000000 9 N 7.611848 10.918335 12.997773 0.000000 10 C 3.206145 2.971625 4.411475 10.354600 0.000000 11 C 2.485821 4.471717 5.831981 10.039119 1.556195 12 C 3.562055 2.425588 3.601225 10.407073 1.547546 13 C 4.645812 3.293263 4.146900 11.787109 1.532046 14 C 2.989046 5.401120 6.898085 10.052331 2.545520 15 C 1.294628 4.946378 6.464917 8.866053 2.532990 16 C 5.508935 4.071233 4.222866 12.894986 2.563251 17 C 5.454887 3.629012 4.535779 12.162555 2.550147 18 C 1.380260 6.087820 7.826780 6.862971 4.398510 19 C 6.836429 4.962230 4.682732 14.190145 3.855767 20 C 6.792051 4.594796 4.968514 13.516859 3.841305 21 C 6.076066 2.198822 1.320874 12.460400 3.525117 22 C 2.314778 6.487590 7.922522 7.765193 4.756516 23 C 7.363394 5.156708 5.017395 14.446789 4.322287 24 C 2.458651 6.854738 8.757431 5.388141 5.515475 25 C 6.522073 1.322181 1.355067 12.068666 4.073146 26 C 3.738050 8.055964 9.869412 4.831297 6.806720 27 C 2.836824 6.664059 8.752306 4.834410 5.568067 28 C 4.875165 8.940533 10.843665 3.508408 7.908520 29 C 4.220973 7.705404 9.834571 3.510807 6.867229 30 C 5.067821 8.783586 10.827541 2.596074 7.934466 31 C 6.472146 9.939090 12.008986 1.157681 9.263416 32 H 3.327767 4.937776 5.910866 10.937722 2.141695 33 H 3.000503 2.716678 4.206078 9.424185 2.157678 34 H 3.952809 3.301410 3.915730 11.000814 2.199794 35 H 2.739109 5.330527 7.093154 9.250759 2.806132 36 H 4.027249 5.486103 6.792551 11.008241 2.765384 37 H 3.218362 6.408963 7.850058 10.086502 3.494065 38 H 3.785652 2.064793 4.166529 9.703424 1.936415 39 H 5.217588 3.593504 4.926645 11.452039 2.719137 40 H 7.577708 5.761469 5.155709 15.036944 4.717004 41 H 7.532112 5.214784 5.620889 13.925484 4.717123 42 H 6.367857 3.225981 2.153095 13.010134 3.912788 43 H 3.357016 7.317186 8.646705 7.728776 5.767254 44 H 7.261818 2.101669 2.149579 12.324755 4.912208 45 H 4.090974 8.455838 10.109518 5.636212 7.096410 46 H 2.460303 5.892917 8.046341 5.656233 4.778025 47 H 5.841285 9.901086 11.741044 3.484844 8.892604 48 H 4.856763 7.847040 10.041897 3.488512 7.198820 11 12 13 14 15 11 C 0.000000 12 C 2.543455 0.000000 13 C 2.520877 2.530863 0.000000 14 C 1.530802 3.899000 3.073451 0.000000 15 C 1.506947 2.876032 3.857966 2.488038 0.000000 16 C 3.172673 3.064504 1.393155 3.870393 4.487609 17 C 3.542778 3.664315 1.395566 3.585221 4.887219 18 C 3.669662 4.393800 5.875229 4.267628 2.216035 19 C 4.444655 4.373646 2.449337 4.885126 5.822557 20 C 4.717638 4.819884 2.436436 4.651421 6.141634 21 C 4.794575 2.529280 3.426506 6.004634 5.378107 22 C 3.914276 4.483920 6.153349 4.777098 2.435145 23 C 5.056982 5.078310 2.790244 5.184875 6.508820 24 C 4.936143 5.532493 7.013070 5.306657 3.583479 25 C 5.598604 3.471465 4.007628 6.516072 6.176598 26 C 6.157310 6.683092 8.311144 6.563807 4.720270 27 C 5.214875 5.771366 7.013444 5.353657 4.120958 28 C 7.350130 7.816281 9.414376 7.635550 5.969995 29 C 6.577586 7.050101 8.286609 6.619345 5.506589 30 C 7.530388 7.975956 9.403608 7.659508 6.298188 31 C 8.914043 9.311845 10.711791 8.971085 7.718526 32 H 1.095353 2.818372 2.633001 2.162499 2.117815 33 H 2.861204 1.092944 3.454004 4.177503 2.635308 34 H 2.716974 1.090019 2.901482 4.203145 3.003186 35 H 2.157371 4.156138 3.531013 1.090397 2.728075 36 H 2.170325 4.241637 2.706697 1.092387 3.442269 37 H 2.163023 4.696719 4.018996 1.092054 2.724513 38 H 3.224535 2.440514 2.699132 3.754058 3.745993 39 H 3.722337 3.917859 2.131360 3.560718 4.905662 40 H 5.165523 5.044852 3.425917 5.682846 6.472352 41 H 5.597381 5.740631 3.423714 5.342423 6.997688 42 H 4.934355 2.862417 3.744169 6.230601 5.504838 43 H 4.949839 5.342524 7.148843 5.826664 3.495064 44 H 6.459782 4.454378 4.795738 7.243933 7.038800 45 H 6.334518 6.862654 8.579310 6.859128 4.840620 46 H 4.564254 5.155259 6.158403 4.607717 3.715276 47 H 8.289798 8.729031 10.403985 8.605780 6.867315 48 H 7.048042 7.483366 8.537220 6.959164 6.143972 16 17 18 19 20 16 C 0.000000 17 C 2.372491 0.000000 18 C 6.622127 6.770565 0.000000 19 C 1.383673 2.788852 7.980799 0.000000 20 C 2.754947 1.391662 8.108696 2.427035 0.000000 21 C 3.383593 4.192317 6.836831 4.113144 4.810781 22 C 6.634074 7.244751 1.368072 7.988494 8.515354 23 C 2.362964 2.386824 8.614197 1.386850 1.385617 24 C 7.897552 7.749541 1.475022 9.247578 9.121041 25 C 4.516863 4.165082 7.369589 5.113674 4.794630 26 C 9.112572 9.110233 2.508607 10.475907 10.477022 27 C 8.082579 7.517255 2.482446 9.383504 8.892187 28 C 10.306797 10.103615 3.779068 11.662488 11.482927 29 C 9.405101 8.688485 3.761729 10.688321 10.051757 30 C 10.438091 9.915637 4.266919 11.759263 11.290959 31 C 11.791822 11.141538 5.705296 13.098094 12.506315 32 H 2.763248 3.827735 4.316017 3.977973 4.790629 33 H 4.123531 4.469947 3.627135 5.450077 5.722056 34 H 2.947780 4.216635 4.629336 4.238228 5.218469 35 H 4.582845 3.794680 4.058224 5.605591 4.962305 36 H 3.425199 2.951217 5.332188 4.202666 3.807567 37 H 4.600038 4.585875 4.295409 5.558474 5.541660 38 H 3.971362 2.875056 4.904864 5.025220 4.188629 39 H 3.352946 1.083682 6.552845 3.872475 2.150243 40 H 2.153786 3.871423 8.642149 1.082614 3.412082 41 H 3.837962 2.167709 8.876616 3.398895 1.083202 42 H 3.313977 4.696136 7.052322 3.978841 5.206758 43 H 7.547050 8.278897 2.211994 8.892049 9.537155 44 H 5.391500 4.685713 8.117696 5.859535 5.198220 45 H 9.237069 9.501955 2.735619 10.602231 10.842235 46 H 7.310853 6.549545 2.667933 8.567888 7.914511 47 H 11.244477 11.138115 4.656830 12.608502 12.515683 48 H 9.744529 8.772524 4.632297 10.973194 10.102404 21 22 23 24 25 21 C 0.000000 22 C 6.806111 0.000000 23 C 4.753315 8.814166 0.000000 24 C 7.893244 2.538173 9.767270 0.000000 25 C 2.088701 7.689645 5.213676 8.139459 0.000000 26 C 8.978910 3.027699 11.070057 1.400689 9.306980 27 C 8.048871 3.765415 9.712798 1.400528 7.944681 28 C 10.048699 4.409114 12.172865 2.421286 10.173625 29 C 9.224686 4.947382 10.948153 2.420657 8.939878 30 C 10.159561 5.206330 12.117927 2.792068 10.006682 31 C 11.418636 6.620636 13.395868 4.230461 11.121361 32 H 4.769138 4.233171 4.823879 5.696486 5.924421 33 H 3.250164 3.805567 6.103897 4.644972 3.885559 34 H 2.646065 4.397654 5.198910 5.914173 4.133565 35 H 6.317268 4.858927 5.732270 4.846097 6.509239 36 H 5.992606 5.799749 4.332764 6.367094 6.459517 37 H 6.876366 4.684586 5.946949 5.334428 7.536330 38 H 3.779079 5.614927 5.076960 5.600887 3.266025 39 H 4.692884 7.218377 3.374265 7.361107 4.260598 40 H 4.558537 8.500716 2.162195 9.972612 5.804987 41 H 5.653008 9.387151 2.140161 9.791983 5.317018 42 H 1.081185 6.818656 4.876394 8.223893 3.149709 43 H 7.522996 1.079775 9.781880 2.942033 8.473500 44 H 3.132553 8.545793 5.746361 8.759653 1.080301 45 H 9.130857 2.733374 11.313725 2.160893 9.681411 46 H 7.400184 4.024542 8.800429 2.144993 7.179051 47 H 10.926268 5.075756 13.168199 3.406410 11.113376 48 H 9.550430 5.889432 11.101867 3.405923 9.038180 26 27 28 29 30 26 C 0.000000 27 C 2.416123 0.000000 28 C 1.385759 2.791125 0.000000 29 C 2.789191 1.386747 2.426734 0.000000 30 C 2.407695 2.408857 1.399825 1.398911 0.000000 31 C 3.722109 3.724269 2.455628 2.456664 1.438393 32 H 6.807844 6.145040 8.076092 7.523755 8.388765 33 H 5.754544 4.903574 6.844687 6.144387 7.011809 34 H 6.948574 6.373654 8.176249 7.692475 8.503557 35 H 6.165188 4.641495 7.103153 5.823575 6.956701 36 H 7.644005 6.333039 8.697798 7.566241 8.663789 37 H 6.464810 5.534740 7.557117 6.774717 7.692117 38 H 6.942215 5.231153 7.798185 6.316726 7.526056 39 H 8.751815 6.949804 9.637404 8.029241 9.316426 40 H 11.142312 10.215762 12.377274 11.547266 12.562685 41 H 11.172324 9.434133 12.105473 10.515622 11.807031 42 H 9.239129 8.543071 10.389452 9.774187 10.632158 43 H 2.921669 4.302507 4.252495 5.301522 5.280557 44 H 9.933651 8.421022 10.699438 9.306835 10.412375 45 H 1.084788 3.403321 2.134978 3.873839 3.386928 46 H 3.393088 1.083740 3.874752 2.151006 3.396779 47 H 2.150381 3.875261 1.084184 3.406861 2.154991 48 H 3.873423 2.150979 3.406730 1.084270 2.153661 31 32 33 34 35 31 C 0.000000 32 H 9.797872 0.000000 33 H 8.334712 3.348013 0.000000 34 H 9.880852 2.573695 1.783339 0.000000 35 H 8.205248 3.061974 4.237131 4.684635 0.000000 36 H 9.947059 2.508970 4.738493 4.534425 1.778343 37 H 9.004742 2.491607 4.902963 4.831794 1.775076 38 H 8.703864 4.037929 2.543056 3.499639 3.433591 39 H 10.473680 4.277389 4.508244 4.672766 3.448363 40 H 13.927933 4.517908 6.129256 4.704736 6.495066 41 H 12.958983 5.762702 6.577295 6.226823 5.511990 42 H 11.938424 4.674278 3.643566 2.538769 6.701187 43 H 6.623346 5.170905 4.623503 5.159856 5.921385 44 H 11.438488 6.864716 4.773953 5.185126 7.126002 45 H 4.588453 6.830831 5.974190 6.960091 6.621338 46 H 4.604725 5.577931 4.389694 5.870044 3.799442 47 H 2.671535 8.954660 7.746413 9.020423 8.118429 48 H 2.672681 8.058451 6.623565 8.231139 6.052909 36 37 38 39 40 36 H 0.000000 37 H 1.774787 0.000000 38 H 3.945794 4.790686 0.000000 39 H 3.058780 4.612420 2.415007 0.000000 40 H 5.031518 6.235337 5.998749 4.955019 0.000000 41 H 4.453604 6.225252 4.751347 2.505999 4.295375 42 H 6.216659 6.991040 4.587215 5.352796 4.186573 43 H 6.845518 5.663058 6.592905 8.273283 9.337045 44 H 7.143965 8.298274 3.785414 4.625353 6.578667 45 H 7.946786 6.664074 7.469354 9.255574 11.180528 46 H 5.511457 4.941276 4.302914 5.925569 9.452124 47 H 9.680147 8.463762 8.835327 10.697917 13.286036 48 H 7.819170 7.198157 6.403846 8.007853 11.889020 41 42 43 44 45 41 H 0.000000 42 H 6.134539 0.000000 43 H 10.428126 7.466300 0.000000 44 H 5.522344 4.165562 9.333020 0.000000 45 H 11.608226 9.268215 2.275745 10.387103 0.000000 46 H 8.411291 7.962600 4.767464 7.624263 4.293000 47 H 13.158954 11.219975 4.712244 11.649388 2.464441 48 H 10.462536 10.191819 6.321058 9.289946 4.958034 46 47 48 46 H 0.000000 47 H 4.958911 0.000000 48 H 2.489062 4.298253 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899677 0.0619757 0.0599495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6041621938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.001226 -0.001532 0.000601 Rot= 1.000000 -0.000075 0.000059 -0.000007 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 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3348 3032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3367 2961. Error on total polarization charges = 0.00516 SCF Done: E(RM062X) = -1794.87192404 A.U. after 9 cycles NFock= 9 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 -0.000101762 0.000010553 -0.000008357 2 9 0.000185039 0.000039410 0.000022042 3 9 0.000108364 0.000009702 0.000035426 4 8 0.000066631 0.000211838 0.000009531 5 7 0.000117623 0.000123163 -0.000074964 6 7 0.000033101 0.000015870 0.000117248 7 7 0.000243741 -0.000214487 0.000007942 8 7 -0.000033813 -0.000087411 0.000015003 9 7 -0.000120032 -0.000034417 0.000053608 10 6 -0.000015151 -0.000114791 0.000016022 11 6 0.000040674 0.000077139 -0.000184469 12 6 -0.000236568 0.000117918 -0.000064344 13 6 0.000005723 -0.000065060 -0.000121737 14 6 0.000027407 0.000048206 0.000013490 15 6 0.000195568 -0.000090180 -0.000012128 16 6 0.000000407 -0.000005113 -0.000069937 17 6 0.000070114 -0.000056883 0.000133597 18 6 -0.000083754 0.000076069 -0.000146034 19 6 0.000020422 0.000005955 -0.000068806 20 6 -0.000050931 -0.000035278 0.000062692 21 6 0.000012771 0.000337008 -0.000150173 22 6 0.000032212 -0.000056072 0.000024957 23 6 -0.000124501 0.000005251 -0.000077012 24 6 0.000026246 0.000019209 -0.000073750 25 6 -0.000118756 -0.000166790 0.000258116 26 6 -0.000062739 0.000058914 -0.000164180 27 6 -0.000057480 -0.000067170 0.000187919 28 6 -0.000138009 0.000026191 -0.000127387 29 6 0.000092169 -0.000048508 0.000208374 30 6 0.000029017 -0.000002720 0.000007847 31 6 0.000230317 0.000069245 -0.000087015 32 1 -0.000076594 -0.000030671 0.000076559 33 1 0.000027620 -0.000111820 -0.000008762 34 1 -0.000071268 -0.000026464 0.000080336 35 1 -0.000005795 0.000030224 0.000064081 36 1 -0.000082059 0.000037356 -0.000012896 37 1 0.000005006 -0.000019336 0.000006231 38 1 -0.000112947 -0.000082929 0.000032231 39 1 0.000044098 -0.000006023 0.000016508 40 1 0.000015761 0.000012411 -0.000034542 41 1 -0.000005480 0.000003410 0.000038766 42 1 -0.000051346 0.000026098 -0.000014200 43 1 -0.000027619 0.000008005 -0.000040202 44 1 -0.000008379 0.000000076 0.000034142 45 1 -0.000023166 -0.000032634 0.000029437 46 1 -0.000092677 -0.000035651 0.000024054 47 1 0.000027748 0.000020417 -0.000053995 48 1 0.000043048 0.000000765 0.000018730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337008 RMS 0.000090688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305328 RMS 0.000083157 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= -2.25D-05 DEPred=-2.83D-05 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.5227D-01 1.6241D-01 Trust test= 7.97D-01 RLast= 5.41D-02 DXMaxT set to 1.62D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00234 0.00348 0.00558 0.00696 0.00844 Eigenvalues --- 0.01027 0.01099 0.01251 0.01430 0.01502 Eigenvalues --- 0.01576 0.01577 0.01698 0.01744 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 0.02333 0.02389 0.02491 Eigenvalues --- 0.02550 0.02572 0.02630 0.03972 0.04567 Eigenvalues --- 0.04822 0.05213 0.05456 0.05653 0.05735 Eigenvalues --- 0.05791 0.06469 0.07273 0.09175 0.12648 Eigenvalues --- 0.13855 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 0.16179 0.16747 Eigenvalues --- 0.17211 0.18106 0.19110 0.21666 0.22048 Eigenvalues --- 0.22297 0.22500 0.23261 0.23642 0.23800 Eigenvalues --- 0.23932 0.24350 0.24645 0.24824 0.24929 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25520 Eigenvalues --- 0.26212 0.27255 0.28373 0.29128 0.29480 Eigenvalues --- 0.29884 0.31778 0.32830 0.33016 0.34291 Eigenvalues --- 0.34452 0.34555 0.34573 0.34808 0.35206 Eigenvalues --- 0.35366 0.35463 0.35482 0.35484 0.35534 Eigenvalues --- 0.35622 0.35703 0.35809 0.35939 0.36024 Eigenvalues --- 0.36069 0.38303 0.39810 0.41897 0.42471 Eigenvalues --- 0.42977 0.43585 0.45173 0.45715 0.46120 Eigenvalues --- 0.46536 0.46754 0.47306 0.47519 0.47667 Eigenvalues --- 0.47875 0.48091 0.48214 0.49493 0.51931 Eigenvalues --- 0.52716 0.53734 0.54967 0.56746 0.59660 Eigenvalues --- 0.61530 0.65397 1.29490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.67508012D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18193 0.26519 0.27026 0.28262 Iteration 1 RMS(Cart)= 0.01135345 RMS(Int)= 0.00003489 Iteration 2 RMS(Cart)= 0.00007800 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30107 -0.00005 0.00092 -0.00126 -0.00033 3.30074 R2 3.24396 0.00007 0.00074 -0.00082 -0.00008 3.24388 R3 2.55676 0.00007 0.00062 -0.00069 -0.00008 2.55668 R4 2.52958 -0.00011 -0.00118 0.00137 0.00019 2.52977 R5 2.65595 -0.00001 -0.00063 0.00058 -0.00005 2.65590 R6 1.83926 -0.00006 0.00002 -0.00008 -0.00006 1.83920 R7 2.54867 -0.00023 0.00005 -0.00042 -0.00038 2.54829 R8 2.73948 -0.00008 -0.00059 0.00067 0.00008 2.73956 R9 2.53752 0.00010 0.00072 -0.00072 0.00000 2.53752 R10 2.44649 -0.00013 -0.00086 0.00094 0.00008 2.44657 R11 2.60831 -0.00022 -0.00029 0.00001 -0.00028 2.60804 R12 2.49856 0.00009 0.00007 0.00005 0.00012 2.49868 R13 2.49609 -0.00024 -0.00101 0.00090 -0.00010 2.49599 R14 2.56071 -0.00013 -0.00042 0.00030 -0.00012 2.56059 R15 2.18770 -0.00014 -0.00016 0.00014 -0.00002 2.18768 R16 2.94078 -0.00012 0.00077 -0.00150 -0.00073 2.94005 R17 2.92444 0.00004 0.00015 -0.00018 -0.00003 2.92441 R18 2.89515 -0.00023 -0.00033 0.00016 -0.00016 2.89498 R19 2.89280 -0.00013 0.00002 -0.00030 -0.00028 2.89251 R20 2.84772 -0.00002 -0.00011 -0.00001 -0.00012 2.84760 R21 2.06992 0.00011 0.00037 -0.00025 0.00012 2.07004 R22 2.06536 -0.00000 0.00011 -0.00014 -0.00003 2.06534 R23 2.05984 0.00010 0.00016 -0.00012 0.00004 2.05988 R24 2.63268 -0.00024 -0.00049 0.00050 0.00000 2.63269 R25 2.63724 -0.00020 -0.00010 -0.00016 -0.00026 2.63698 R26 2.06055 -0.00004 -0.00012 0.00013 0.00001 2.06057 R27 2.06431 0.00007 0.00009 -0.00002 0.00008 2.06439 R28 2.06368 0.00002 0.00002 0.00002 0.00004 2.06372 R29 2.61476 -0.00001 -0.00018 0.00024 0.00006 2.61482 R30 2.62986 0.00005 -0.00022 0.00034 0.00012 2.62998 R31 2.04786 0.00002 0.00007 -0.00005 0.00002 2.04788 R32 2.58528 0.00004 -0.00013 0.00024 0.00011 2.58539 R33 2.78739 -0.00006 -0.00005 -0.00009 -0.00013 2.78725 R34 2.62077 -0.00002 0.00018 -0.00030 -0.00013 2.62064 R35 2.04584 -0.00004 -0.00005 -0.00001 -0.00006 2.04579 R36 2.61844 -0.00005 0.00015 -0.00031 -0.00015 2.61828 R37 2.04695 -0.00004 0.00001 -0.00008 -0.00007 2.04688 R38 2.04314 -0.00001 0.00008 -0.00013 -0.00006 2.04309 R39 2.04048 -0.00005 -0.00007 -0.00000 -0.00008 2.04040 R40 2.64692 -0.00013 -0.00046 0.00039 -0.00007 2.64685 R41 2.64661 -0.00026 -0.00011 -0.00029 -0.00040 2.64621 R42 2.04147 -0.00002 -0.00001 -0.00006 -0.00007 2.04140 R43 2.61870 0.00004 -0.00013 0.00024 0.00011 2.61881 R44 2.04995 0.00004 0.00024 -0.00024 0.00000 2.04995 R45 2.62057 0.00011 -0.00010 0.00030 0.00019 2.62077 R46 2.04797 0.00006 0.00014 -0.00004 0.00010 2.04807 R47 2.64529 -0.00016 -0.00018 -0.00004 -0.00022 2.64507 R48 2.04881 -0.00001 0.00008 -0.00012 -0.00004 2.04877 R49 2.64356 -0.00011 -0.00016 0.00004 -0.00012 2.64344 R50 2.04897 -0.00002 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Maximum Force 0.000305 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.088752 0.000006 NO RMS Displacement 0.011364 0.000004 NO Predicted change in Energy=-8.355548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741181 -1.581286 2.608153 2 9 0 -3.549045 -0.900197 1.755397 3 9 0 -6.954285 -0.977684 -1.452318 4 8 0 -0.791872 0.281740 -1.242479 5 7 0 -2.168786 2.002041 0.768015 6 7 0 1.560625 -1.048503 0.240089 7 7 0 -1.955101 2.733502 -0.344528 8 7 0 -3.778140 3.483465 0.751805 9 7 0 8.673134 0.831733 -1.711928 10 6 0 -1.506285 -0.193921 -0.129541 11 6 0 -0.872480 -1.555794 0.275586 12 6 0 -1.366238 0.823148 1.028395 13 6 0 -2.981253 -0.404288 -0.486072 14 6 0 -0.777891 -2.498208 -0.926830 15 6 0 0.489768 -1.370537 0.892564 16 6 0 -3.935599 -0.752399 0.467307 17 6 0 -3.433574 -0.257856 -1.798013 18 6 0 2.656552 -0.943517 1.072337 19 6 0 -5.274396 -0.950438 0.179140 20 6 0 -4.768872 -0.448408 -2.140887 21 6 0 -3.265846 2.451865 1.398271 22 6 0 2.399253 -1.192592 2.392769 23 6 0 -5.665512 -0.791280 -1.141793 24 6 0 3.959644 -0.573194 0.488992 25 6 0 -2.943564 3.610964 -0.308035 26 6 0 5.145160 -0.667660 1.228891 27 6 0 4.014533 -0.116746 -0.833704 28 6 0 6.359458 -0.305172 0.668029 29 6 0 5.225014 0.246691 -1.404668 30 6 0 6.401340 0.154827 -0.653272 31 6 0 7.659856 0.529881 -1.240390 32 1 0 -1.530478 -1.990506 1.035852 33 1 0 -0.316718 1.119414 1.100688 34 1 0 -1.693325 0.403569 1.979792 35 1 0 -0.108575 -2.072010 -1.674729 36 1 0 -1.763292 -2.649678 -1.373414 37 1 0 -0.383937 -3.466837 -0.611893 38 1 0 -1.012175 1.223412 -1.351857 39 1 0 -2.708959 0.003536 -2.560246 40 1 0 -5.981739 -1.215775 0.954544 41 1 0 -5.118177 -0.335703 -3.159968 42 1 0 -3.637978 2.003815 2.309132 43 1 0 3.076263 -1.161359 3.233309 44 1 0 -3.058893 4.367905 -1.070077 45 1 0 5.125245 -1.039826 2.247646 46 1 0 3.094512 -0.050543 -1.402725 47 1 0 7.276404 -0.381218 1.241472 48 1 0 5.266641 0.602443 -2.428030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426863 0.000000 3 F 8.721924 4.678792 0.000000 4 O 4.544060 4.241018 6.293292 0.000000 5 N 4.969331 3.361996 6.058848 2.982853 0.000000 6 N 2.561849 5.331686 8.681760 3.082498 4.846961 7 N 5.882657 4.489333 6.323919 2.858419 1.348499 8 N 7.037187 4.502907 5.903211 4.811030 2.187441 9 N 9.348885 12.821996 15.733964 9.492587 11.183335 10 C 3.804057 2.867871 5.660807 1.405443 2.463080 11 C 2.836445 3.127882 6.348876 2.384858 3.818518 12 C 3.566252 2.874560 6.373633 2.404140 1.449714 13 C 4.981573 2.364845 4.128849 2.415818 2.832535 14 C 3.955304 4.174598 6.382474 2.797846 5.005929 15 C 1.746674 4.156646 7.814521 2.988482 4.296243 16 C 5.209851 1.352939 3.584436 3.725028 3.286182 17 C 6.212435 3.612846 3.610134 2.752884 3.645726 18 C 2.536557 6.243226 9.936963 4.330272 5.661520 19 C 6.518070 2.337508 2.341885 4.861305 4.325357 20 C 7.361894 4.107690 2.351657 4.142075 4.607261 21 C 5.812606 3.382907 5.787248 4.219425 1.342797 22 C 1.716589 5.989490 10.115313 5.056873 5.806246 23 C 7.465382 3.589569 1.338697 4.991380 4.865911 24 C 3.983163 7.621752 11.092617 5.128918 6.653370 25 C 7.002925 4.997492 6.200884 4.072677 2.084898 26 C 4.704477 8.713236 12.396838 6.500568 7.799585 27 C 4.970521 8.032742 11.019931 4.840187 6.729650 28 C 6.079275 9.985732 13.498293 7.425364 8.835394 29 C 6.288799 9.396035 12.240780 6.019174 7.903802 30 C 6.759318 10.291983 13.427352 7.218419 8.881403 31 C 8.193679 11.690137 14.693223 8.455370 10.139189 32 H 2.792853 2.404398 6.052643 3.301429 4.052111 33 H 3.268850 3.867222 7.414375 2.533357 2.078427 34 H 3.203328 2.279003 6.431558 3.348208 2.061451 35 H 4.393856 4.997573 6.936192 2.488749 5.177775 36 H 4.823559 4.004878 5.454191 3.090956 5.136986 37 H 3.897421 4.712708 7.076135 3.823072 5.915950 38 H 5.159677 4.538772 6.337476 0.973265 2.537296 39 H 6.413071 4.488569 4.495897 2.342889 3.919582 40 H 6.932941 2.580495 2.606821 5.831310 4.992768 41 H 8.315935 5.190533 2.588340 4.772307 5.439945 42 H 5.667398 2.957671 5.834015 4.866190 2.129218 43 H 2.453521 6.793168 11.072521 6.089144 6.602674 44 H 7.960077 5.998037 6.625369 4.676094 3.125410 45 H 4.432060 8.689367 12.633632 6.995697 8.040221 46 H 4.895761 7.404896 10.091599 3.903853 6.052067 47 H 6.783591 10.850059 14.495682 8.467975 9.752728 48 H 7.114183 9.872958 12.361224 6.181744 8.213353 6 7 8 9 10 6 N 0.000000 7 N 5.196698 0.000000 8 N 7.021609 2.255629 0.000000 9 N 7.611402 10.883285 12.966723 0.000000 10 C 3.205132 2.969421 4.411492 10.352608 0.000000 11 C 2.485680 4.467065 5.836418 10.038389 1.555807 12 C 3.562447 2.425104 3.601536 10.406654 1.547533 13 C 4.644457 3.304354 4.157161 11.783685 1.531960 14 C 2.988646 5.394042 6.899255 10.051207 2.544792 15 C 1.294668 4.934665 6.464997 8.865713 2.532459 16 C 5.508883 4.090594 4.248326 12.893359 2.563141 17 C 5.451698 3.639605 4.540680 12.155945 2.549967 18 C 1.380113 6.065914 7.817043 6.863156 4.397228 19 C 6.835997 4.986318 4.714469 14.187525 3.855680 20 C 6.789087 4.611807 4.980847 13.509638 3.841192 21 C 6.073613 2.198799 1.320818 12.443368 3.525684 22 C 2.314755 6.470503 7.919499 7.765823 4.755273 23 C 7.361577 5.179466 5.041956 14.441468 4.322113 24 C 2.458284 6.827386 8.740643 5.388401 5.513874 25 C 6.503752 1.322244 1.355004 12.026750 4.071214 26 C 3.737869 8.028528 9.853159 4.831480 6.805254 27 C 2.835994 6.633229 8.729324 4.834611 5.566078 28 C 4.874881 8.910146 10.822740 3.508540 7.906858 29 C 4.220249 7.672169 9.807337 3.510871 6.865164 30 C 5.067407 8.750714 10.801661 2.596152 7.932619 31 C 6.471764 9.904843 11.979994 1.157668 9.261534 32 H 3.327992 4.939839 5.924274 10.937506 2.141599 33 H 2.994146 2.716290 4.206174 9.423959 2.157170 34 H 3.965258 3.301451 3.916652 11.012521 2.200288 35 H 2.738673 5.317146 7.086401 9.249407 2.805070 36 H 4.026858 5.483979 6.796440 11.006989 2.764781 37 H 3.218002 6.401894 7.854106 10.085550 3.493467 38 H 3.783542 2.045530 4.145334 9.699911 1.935726 39 H 5.213254 3.595890 4.921659 11.443671 2.719144 40 H 7.577973 5.787762 5.194208 15.035547 4.716897 41 H 7.528271 5.229892 5.628828 13.916177 4.716922 42 H 6.373622 3.225899 2.152737 13.004083 3.914241 43 H 3.356971 7.299690 8.643789 7.729990 5.765799 44 H 7.238367 2.101441 2.149141 12.270165 4.909731 45 H 4.091072 8.431409 10.097919 5.636354 7.095333 46 H 2.459180 5.862532 8.022752 5.656417 4.775865 47 H 5.841075 9.871046 11.720857 3.484922 8.891028 48 H 4.855825 7.812551 10.010980 3.488491 7.196511 11 12 13 14 15 11 C 0.000000 12 C 2.543596 0.000000 13 C 2.520519 2.531498 0.000000 14 C 1.530652 3.898777 3.071412 0.000000 15 C 1.506884 2.876710 3.857753 2.487729 0.000000 16 C 3.172523 3.065744 1.393158 3.868150 4.488520 17 C 3.541703 3.664836 1.395430 3.582009 4.885680 18 C 3.669300 4.393845 5.874032 4.267216 2.215766 19 C 4.444392 4.374990 2.449345 4.882348 5.823319 20 C 4.716728 4.820697 2.436378 4.647962 6.140476 21 C 4.801036 2.529434 3.433562 6.008264 5.382484 22 C 3.913901 4.483709 6.152967 4.776884 2.434834 23 C 5.056343 5.079355 2.790157 5.181568 6.508580 24 C 4.935632 5.532245 7.011086 5.306078 3.583108 25 C 5.596909 3.470723 4.019374 6.511146 6.168027 26 C 6.157074 6.682890 8.309577 6.563580 4.720152 27 C 5.213854 5.770919 7.010317 5.352323 4.120189 28 C 7.349761 7.815968 9.412261 7.635099 5.969814 29 C 6.576598 7.049589 8.283141 6.617981 5.505929 30 C 7.529771 7.975583 9.400725 7.658641 6.297859 31 C 8.913416 9.311485 10.708635 8.970129 7.718241 32 H 1.095418 2.818453 2.633835 2.162468 2.118085 33 H 2.854190 1.092929 3.455318 4.172613 2.625565 34 H 2.723456 1.090041 2.896874 4.207943 3.015861 35 H 2.157257 4.155783 3.527957 1.090404 2.727833 36 H 2.170099 4.241091 2.704178 1.092426 3.441967 37 H 2.162957 4.696747 4.017598 1.092075 2.724193 38 H 3.223674 2.439502 2.697455 3.753132 3.744573 39 H 3.721036 3.918291 2.131352 3.557499 4.903247 40 H 5.165377 5.046336 3.425901 5.680161 6.473653 41 H 5.596213 5.741286 3.423575 5.338671 6.995923 42 H 4.945109 2.862702 3.747454 6.238570 5.516448 43 H 4.949371 5.341884 7.148458 5.826527 3.494681 44 H 6.456115 4.453535 4.808422 7.236505 7.026711 45 H 6.334662 6.862696 8.578603 6.859387 4.840792 46 H 4.562842 5.154800 6.154698 4.605762 3.714219 47 H 8.289564 8.728754 10.402138 8.605512 6.867235 48 H 7.046725 7.482692 8.533023 6.957299 6.143087 16 17 18 19 20 16 C 0.000000 17 C 2.372398 0.000000 18 C 6.622616 6.767472 0.000000 19 C 1.383704 2.788804 7.981089 0.000000 20 C 2.754892 1.391724 8.105977 2.426956 0.000000 21 C 3.403318 4.193679 6.834445 4.134758 4.816254 22 C 6.635626 7.242807 1.368131 7.990224 8.514098 23 C 2.362904 2.386778 8.612914 1.386784 1.385536 24 C 7.897306 7.745289 1.474950 9.246935 9.116953 25 C 4.541390 4.174675 7.349151 5.145533 4.813480 26 C 9.113034 9.106304 2.508741 10.476120 10.473372 27 C 8.080921 7.511598 2.482066 9.381103 8.886334 28 C 10.306721 10.098865 3.779215 11.661987 11.478252 29 C 9.403154 8.682191 3.761536 10.685466 10.045046 30 C 10.437005 9.909908 4.267028 11.757437 11.284969 31 C 11.790464 11.135334 5.705494 13.095850 12.499649 32 H 2.764193 3.828138 4.316102 3.979022 4.791340 33 H 4.123246 4.473715 3.618952 5.450882 5.726041 34 H 2.941372 4.211622 4.643226 4.230810 5.211991 35 H 4.579935 3.789719 4.057807 5.601826 4.956991 36 H 3.421526 2.948040 5.331764 4.198296 3.803698 37 H 4.598604 4.583092 4.295154 5.556491 5.538628 38 H 3.969836 2.873393 4.902229 5.023556 4.186924 39 H 3.352933 1.083694 6.548380 3.872437 2.150200 40 H 2.153788 3.871346 8.643382 1.082584 3.411977 41 H 3.837870 2.167687 8.872894 3.398815 1.083163 42 H 3.328305 4.693141 7.059570 3.992786 5.205284 43 H 7.548789 8.276985 2.212105 8.894152 9.536059 44 H 5.417534 4.697653 8.091196 5.895233 5.221832 45 H 9.238567 9.499064 2.735886 10.603737 10.839859 46 H 7.308357 6.543328 2.667422 8.564504 7.907970 47 H 11.244826 11.133612 4.657018 12.608534 12.511336 48 H 9.741653 8.765317 4.631968 10.969150 10.094468 21 22 23 24 25 21 C 0.000000 22 C 6.809144 0.000000 23 C 4.767422 8.814455 0.000000 24 C 7.885776 2.538274 9.764765 0.000000 25 C 2.087787 7.675558 5.242509 8.111516 0.000000 26 C 8.972466 3.028229 11.068246 1.400651 9.278805 27 C 8.036379 3.765196 9.708408 1.400315 7.911211 28 C 10.038973 4.409701 12.170114 2.421363 10.140762 29 C 9.209449 4.947422 10.943036 2.420604 8.902056 30 C 10.145920 5.206784 12.113739 2.792251 9.969518 31 C 11.402961 6.621231 13.391065 4.230734 11.081284 32 H 4.783044 4.233282 4.824810 5.696426 5.931215 33 H 3.249821 3.793592 6.106478 4.639650 3.884925 34 H 2.646980 4.412197 5.191361 5.927277 4.133356 35 H 6.314834 4.858716 5.727463 4.845467 6.496246 36 H 5.997136 5.799484 4.328350 6.366501 6.459389 37 H 6.883109 4.684692 5.944278 5.334024 7.532549 38 H 3.761826 5.612231 5.075102 5.597812 3.243490 39 H 4.687674 7.215048 3.374158 7.355320 4.259228 40 H 4.585253 8.503532 2.162134 9.973000 5.841406 41 H 5.655016 9.385036 2.140129 9.786630 5.332789 42 H 1.081156 6.831703 4.881837 8.226648 3.148762 43 H 7.526293 1.079733 9.782489 2.942375 8.458989 44 H 3.131578 8.526535 5.780726 8.723819 1.080264 45 H 9.128184 2.734123 11.313289 2.160841 9.657485 46 H 7.386594 4.024106 8.795157 2.144810 7.145861 47 H 10.917416 5.076456 13.165914 3.406461 11.080895 48 H 9.532276 5.889327 11.095442 3.405787 8.997391 26 27 28 29 30 26 C 0.000000 27 C 2.415807 0.000000 28 C 1.385815 2.790947 0.000000 29 C 2.788916 1.386850 2.426436 0.000000 30 C 2.407698 2.408974 1.399711 1.398848 0.000000 31 C 3.722251 3.724500 2.455690 2.456753 1.438484 32 H 6.808181 6.144376 8.076307 7.523155 8.388643 33 H 5.748233 4.902009 6.840173 6.144041 7.009929 34 H 6.962490 6.384836 8.189650 7.703415 8.515780 35 H 6.164816 4.640087 7.102513 5.822069 6.955658 36 H 7.643762 6.331689 8.697314 7.564810 8.662856 37 H 6.464890 5.533430 7.556964 6.773412 7.691433 38 H 6.938962 5.228030 7.794709 6.313422 7.522639 39 H 8.746157 6.942677 9.630849 8.021373 9.308973 40 H 11.143769 10.214261 12.378062 11.545389 12.562016 41 H 11.167290 9.426867 12.099198 10.507229 11.799297 42 H 9.243766 8.540205 10.391023 9.768952 10.629322 43 H 2.922630 4.302575 4.253597 5.301940 5.281476 44 H 9.896902 8.378623 10.656642 9.258481 10.364351 45 H 1.084788 3.403009 2.134991 3.873561 3.386878 46 H 3.392845 1.083792 3.874627 2.151137 3.396906 47 H 2.150443 3.875062 1.084163 3.406542 2.154794 48 H 3.873111 2.151020 3.406405 1.084233 2.153524 31 32 33 34 35 31 C 0.000000 32 H 9.797748 0.000000 33 H 8.333902 3.339015 0.000000 34 H 9.892802 2.578593 1.783342 0.000000 35 H 8.204085 3.061976 4.234554 4.689931 0.000000 36 H 9.946005 2.508639 4.734956 4.535549 1.778364 37 H 9.003964 2.491821 4.896034 4.838531 1.775102 38 H 8.700432 4.037210 2.551363 3.497999 3.432280 39 H 10.465724 4.277493 4.513362 4.669421 3.442968 40 H 13.926886 4.518909 6.129186 4.697222 6.491553 41 H 12.950372 5.763233 6.582140 6.220391 5.506070 42 H 11.933676 4.692270 3.643250 2.539867 6.703744 43 H 6.624470 5.170915 4.611107 5.173903 5.921260 44 H 11.386440 6.870254 4.773305 5.184828 7.109324 45 H 4.588533 6.831609 5.965969 6.974814 6.621428 46 H 4.604955 5.576795 4.390029 5.879713 3.797379 47 H 2.671475 8.955068 7.741266 9.034215 8.117938 48 H 2.672682 8.057462 6.625180 8.240727 6.050877 36 37 38 39 40 36 H 0.000000 37 H 1.774904 0.000000 38 H 3.945310 4.789642 0.000000 39 H 3.056534 4.609263 2.413997 0.000000 40 H 5.027003 6.233490 5.997140 4.954952 0.000000 41 H 4.449888 6.221713 4.749670 2.505809 4.295285 42 H 6.223390 7.003514 4.572385 5.345562 4.206410 43 H 6.845311 5.663373 6.589856 8.269888 9.340403 44 H 7.142623 8.291472 3.762485 4.625016 6.619637 45 H 7.947052 6.664716 7.466364 9.250902 11.183387 46 H 5.509503 4.939239 4.300049 5.918028 9.449487 47 H 9.679857 8.463854 8.831802 10.691519 13.287481 48 H 7.817191 7.196279 6.400569 7.999148 11.885865 41 42 43 44 45 41 H 0.000000 42 H 6.129876 0.000000 43 H 10.426146 7.480204 0.000000 44 H 5.543665 4.164531 9.313003 0.000000 45 H 11.604558 9.276939 2.276978 10.355238 0.000000 46 H 8.403420 7.957681 4.767289 7.582726 4.292757 47 H 13.152961 11.222834 4.713514 11.606713 2.464474 48 H 10.452765 10.183162 6.321353 9.237817 4.957720 46 47 48 46 H 0.000000 47 H 4.958764 0.000000 48 H 2.489134 4.297904 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2888949 0.0620857 0.0599967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.4429588055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000702 -0.000758 -0.000392 Rot= 1.000000 -0.000000 -0.000030 -0.000072 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1447 732. Error on total polarization charges = 0.00516 SCF Done: E(RM062X) = -1794.87192524 A.U. after 9 cycles NFock= 9 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 -0.000092644 0.000000948 0.000001467 2 9 0.000110973 0.000002271 0.000015536 3 9 0.000176786 0.000036834 0.000053582 4 8 -0.000002203 -0.000183395 0.000014211 5 7 -0.000030728 -0.000388333 0.000147870 6 7 -0.000078299 -0.000093384 0.000166853 7 7 -0.000292945 0.000306445 0.000188618 8 7 0.000323529 -0.000204600 -0.000171590 9 7 -0.000094311 -0.000025111 0.000047598 10 6 0.000099350 0.000039372 -0.000174890 11 6 0.000029176 -0.000027579 -0.000000404 12 6 -0.000021526 0.000040707 -0.000023804 13 6 0.000016519 0.000027799 0.000062923 14 6 -0.000008003 -0.000037696 -0.000059847 15 6 0.000123764 -0.000074809 -0.000073536 16 6 -0.000013139 0.000058700 0.000000254 17 6 -0.000025859 0.000013023 -0.000008458 18 6 -0.000023875 0.000114424 -0.000013510 19 6 0.000079294 0.000015183 -0.000009179 20 6 0.000039929 -0.000021706 0.000053720 21 6 -0.000008831 0.000097859 0.000044526 22 6 0.000074287 -0.000036640 -0.000002898 23 6 -0.000260254 -0.000047934 -0.000118746 24 6 0.000071968 -0.000028275 0.000011058 25 6 -0.000213758 0.000291076 -0.000157711 26 6 0.000006329 0.000056375 -0.000118463 27 6 -0.000007427 0.000017827 -0.000034131 28 6 -0.000161923 -0.000015991 -0.000019429 29 6 0.000004438 -0.000060994 0.000188532 30 6 0.000057326 0.000026962 -0.000059301 31 6 0.000144337 0.000044112 -0.000059370 32 1 -0.000029436 -0.000038585 0.000069255 33 1 0.000006249 -0.000025697 -0.000029522 34 1 -0.000069490 -0.000030034 0.000031355 35 1 -0.000010307 0.000027317 0.000076521 36 1 -0.000042482 0.000008401 -0.000013954 37 1 -0.000010315 -0.000009631 0.000002386 38 1 0.000114715 0.000141351 -0.000078868 39 1 0.000051581 0.000002956 0.000031610 40 1 0.000000780 0.000001225 -0.000021008 41 1 -0.000020830 0.000000519 0.000016125 42 1 -0.000004794 -0.000017028 0.000033317 43 1 0.000017858 -0.000001696 -0.000033386 44 1 -0.000009673 0.000026151 -0.000013145 45 1 -0.000025059 -0.000029405 0.000038024 46 1 -0.000055291 -0.000024004 0.000035120 47 1 0.000031302 0.000013291 -0.000028110 48 1 0.000032909 0.000011400 -0.000007202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388333 RMS 0.000094600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470906 RMS 0.000086123 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= -1.20D-06 DEPred=-8.36D-06 R= 1.44D-01 Trust test= 1.44D-01 RLast= 4.07D-02 DXMaxT set to 1.62D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00289 0.00374 0.00656 0.00699 0.00920 Eigenvalues --- 0.01026 0.01100 0.01251 0.01489 0.01568 Eigenvalues --- 0.01576 0.01581 0.01702 0.01744 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 --- 0.02273 0.02286 0.02330 0.02398 0.02491 Eigenvalues --- 0.02550 0.02572 0.02661 0.03976 0.04730 Eigenvalues --- 0.04980 0.05448 0.05608 0.05656 0.05736 Eigenvalues --- 0.05993 0.06474 0.07288 0.09175 0.12580 Eigenvalues --- 0.14166 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16053 0.16209 0.16787 Eigenvalues --- 0.17182 0.18188 0.19560 0.21602 0.22078 Eigenvalues --- 0.22380 0.22587 0.23185 0.23634 0.23847 Eigenvalues --- 0.24077 0.24162 0.24685 0.24835 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25273 0.25476 Eigenvalues --- 0.26621 0.28037 0.28990 0.29154 0.29494 Eigenvalues --- 0.30161 0.31752 0.32922 0.33890 0.34289 Eigenvalues --- 0.34454 0.34567 0.34584 0.34854 0.35178 Eigenvalues --- 0.35368 0.35456 0.35481 0.35511 0.35541 Eigenvalues --- 0.35615 0.35698 0.35822 0.35969 0.36049 Eigenvalues --- 0.36711 0.38912 0.39776 0.41892 0.42477 Eigenvalues --- 0.42983 0.43659 0.45087 0.45881 0.45942 Eigenvalues --- 0.46554 0.46878 0.47397 0.47520 0.47626 Eigenvalues --- 0.47945 0.48205 0.48444 0.49332 0.52450 Eigenvalues --- 0.53011 0.53705 0.54778 0.56860 0.59608 Eigenvalues --- 0.61867 0.65550 1.29563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.04579819D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23188 0.43171 0.22057 0.12771 -0.01186 Iteration 1 RMS(Cart)= 0.00889668 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30074 0.00001 0.00038 -0.00038 0.00000 3.30074 R2 3.24388 0.00011 0.00014 0.00006 0.00020 3.24408 R3 2.55668 0.00005 0.00010 -0.00002 0.00008 2.55676 R4 2.52977 -0.00019 -0.00025 0.00006 -0.00020 2.52957 R5 2.65590 0.00009 0.00015 -0.00014 0.00000 2.65591 R6 1.83920 0.00012 0.00005 0.00001 0.00006 1.83927 R7 2.54829 0.00026 0.00047 -0.00040 0.00007 2.54836 R8 2.73956 0.00022 -0.00014 0.00029 0.00016 2.73972 R9 2.53752 -0.00001 -0.00002 0.00010 0.00008 2.53760 R10 2.44657 -0.00016 -0.00011 -0.00006 -0.00017 2.44640 R11 2.60804 -0.00007 0.00032 -0.00050 -0.00018 2.60786 R12 2.49868 0.00003 -0.00015 0.00022 0.00007 2.49875 R13 2.49599 0.00002 0.00014 -0.00028 -0.00014 2.49584 R14 2.56059 -0.00022 0.00015 -0.00039 -0.00024 2.56035 R15 2.18768 -0.00011 0.00002 -0.00008 -0.00006 2.18762 R16 2.94005 0.00018 0.00096 -0.00085 0.00010 2.94015 R17 2.92441 0.00006 0.00012 -0.00001 0.00010 2.92452 R18 2.89498 -0.00018 0.00002 -0.00037 -0.00035 2.89464 R19 2.89251 -0.00001 0.00030 -0.00041 -0.00011 2.89241 R20 2.84760 0.00003 0.00019 -0.00020 -0.00001 2.84759 R21 2.07004 0.00008 -0.00010 0.00028 0.00018 2.07022 R22 2.06534 -0.00000 0.00003 -0.00003 -0.00000 2.06534 R23 2.05988 0.00006 -0.00000 0.00010 0.00010 2.05998 R24 2.63269 -0.00014 -0.00014 -0.00005 -0.00019 2.63250 R25 2.63698 -0.00006 0.00027 -0.00042 -0.00015 2.63683 R26 2.06057 -0.00005 -0.00005 -0.00002 -0.00007 2.06050 R27 2.06439 0.00004 -0.00005 0.00014 0.00009 2.06447 R28 2.06372 0.00001 -0.00004 0.00007 0.00002 2.06375 R29 2.61482 -0.00002 -0.00009 0.00006 -0.00002 2.61480 R30 2.62998 0.00001 -0.00012 0.00015 0.00003 2.63000 R31 2.04788 0.00001 -0.00002 0.00005 0.00003 2.04791 R32 2.58539 -0.00002 -0.00014 0.00014 0.00001 2.58540 R33 2.78725 0.00000 0.00017 -0.00021 -0.00005 2.78721 R34 2.62064 0.00004 0.00017 -0.00015 0.00002 2.62066 R35 2.04579 -0.00002 0.00006 -0.00010 -0.00004 2.04575 R36 2.61828 0.00000 0.00020 -0.00022 -0.00002 2.61826 R37 2.04688 -0.00001 0.00008 -0.00012 -0.00003 2.04685 R38 2.04309 0.00003 0.00007 -0.00005 0.00003 2.04312 R39 2.04040 -0.00001 0.00009 -0.00014 -0.00005 2.04035 R40 2.64685 -0.00009 0.00006 -0.00021 -0.00015 2.64670 R41 2.64621 -0.00006 0.00046 -0.00066 -0.00019 2.64602 R42 2.04140 0.00003 0.00010 -0.00009 0.00001 2.04141 R43 2.61881 -0.00003 -0.00013 0.00013 -0.00001 2.61880 R44 2.04995 0.00005 0.00001 0.00006 0.00008 2.05003 R45 2.62077 0.00002 -0.00022 0.00029 0.00007 2.62083 R46 2.04807 0.00003 -0.00011 0.00019 0.00008 2.04815 R47 2.64507 -0.00004 0.00024 -0.00037 -0.00013 2.64494 R48 2.04877 0.00001 0.00005 -0.00004 0.00001 2.04878 R49 2.64344 -0.00006 0.00012 -0.00023 -0.00011 2.64333 R50 2.04890 0.00001 0.00009 -0.00008 0.00000 2.04891 R51 2.71834 0.00005 -0.00019 0.00031 0.00012 2.71846 A1 1.55927 -0.00002 0.00016 -0.00026 -0.00009 1.55917 A2 1.87695 0.00026 0.00109 -0.00075 0.00034 1.87728 A3 2.09619 0.00047 0.00039 0.00008 0.00047 2.09666 A4 1.91239 -0.00029 -0.00018 -0.00019 -0.00037 1.91202 A5 2.26580 -0.00017 -0.00004 -0.00001 -0.00005 2.26576 A6 1.95177 0.00011 0.00034 -0.00021 0.00013 1.95190 A7 1.79131 0.00029 0.00098 -0.00070 0.00028 1.79160 A8 1.78997 0.00027 0.00136 -0.00123 0.00013 1.79010 A9 1.87065 -0.00009 0.00090 -0.00081 0.00009 1.87074 A10 1.90084 0.00014 0.00114 -0.00064 0.00050 1.90135 A11 1.93007 0.00010 0.00003 0.00035 0.00037 1.93044 A12 1.92153 0.00011 -0.00051 0.00078 0.00027 1.92180 A13 1.90988 -0.00003 -0.00044 -0.00023 -0.00066 1.90922 A14 1.92999 -0.00022 -0.00105 0.00051 -0.00054 1.92945 A15 1.93860 -0.00009 0.00025 -0.00064 -0.00039 1.93821 A16 1.94688 0.00011 0.00039 -0.00011 0.00028 1.94716 A17 1.85813 0.00000 -0.00035 0.00038 0.00003 1.85816 A18 1.91927 -0.00001 0.00023 -0.00029 -0.00006 1.91921 A19 1.91558 0.00002 -0.00022 0.00021 -0.00001 1.91557 A20 1.88352 -0.00003 -0.00034 0.00051 0.00017 1.88368 A21 1.92832 0.00031 0.00031 0.00020 0.00051 1.92883 A22 1.89974 0.00006 0.00035 0.00024 0.00059 1.90034 A23 1.87933 -0.00023 -0.00050 -0.00013 -0.00063 1.87870 A24 1.89078 -0.00009 0.00055 -0.00072 -0.00016 1.89062 A25 1.95298 -0.00011 -0.00068 0.00033 -0.00035 1.95263 A26 1.91215 0.00007 -0.00002 0.00009 0.00007 1.91222 A27 2.13482 -0.00020 -0.00028 -0.00008 -0.00036 2.13446 A28 2.11353 0.00013 0.00022 0.00001 0.00023 2.11376 A29 2.03483 0.00008 0.00006 0.00007 0.00013 2.03496 A30 1.91356 -0.00009 -0.00008 -0.00034 -0.00041 1.91314 A31 1.92918 -0.00000 0.00014 -0.00020 -0.00006 1.92912 A32 1.91968 0.00002 -0.00006 0.00017 0.00011 1.91979 A33 1.90444 0.00004 0.00006 0.00008 0.00014 1.90458 A34 1.89975 0.00003 0.00004 0.00007 0.00011 1.89986 A35 1.89685 0.00000 -0.00009 0.00022 0.00012 1.89697 A36 1.98882 -0.00002 -0.00037 0.00039 0.00002 1.98885 A37 2.11465 0.00008 0.00022 -0.00003 0.00019 2.11484 A38 2.17971 -0.00005 0.00015 -0.00036 -0.00021 2.17949 A39 2.07499 -0.00012 -0.00014 -0.00013 -0.00027 2.07472 A40 2.04776 0.00014 0.00010 0.00021 0.00032 2.04808 A41 2.16041 -0.00002 0.00004 -0.00008 -0.00005 2.16036 A42 2.12735 -0.00004 -0.00009 -0.00002 -0.00010 2.12725 A43 2.05992 -0.00004 -0.00021 0.00002 -0.00019 2.05973 A44 2.09588 0.00008 0.00030 -0.00000 0.00029 2.09617 A45 2.00294 -0.00003 -0.00011 0.00005 -0.00006 2.00288 A46 2.07391 -0.00005 0.00030 -0.00052 -0.00022 2.07370 A47 2.20629 0.00008 -0.00018 0.00046 0.00028 2.20657 A48 2.04297 0.00002 0.00002 0.00003 0.00005 2.04302 A49 2.11542 0.00000 0.00001 0.00002 0.00003 2.11545 A50 2.12480 -0.00002 -0.00004 -0.00005 -0.00008 2.12472 A51 2.06819 0.00002 0.00006 0.00002 0.00008 2.06827 A52 2.12581 0.00002 0.00010 -0.00003 0.00006 2.12587 A53 2.08919 -0.00003 -0.00016 0.00001 -0.00014 2.08904 A54 1.92708 0.00002 -0.00072 0.00090 0.00018 1.92726 A55 2.13864 -0.00002 0.00003 -0.00005 -0.00002 2.13862 A56 2.21745 -0.00001 0.00069 -0.00085 -0.00016 2.21729 A57 1.92194 -0.00003 -0.00002 0.00002 0.00000 1.92195 A58 2.11124 0.00005 0.00026 -0.00016 0.00010 2.11134 A59 2.24996 -0.00002 -0.00024 0.00013 -0.00011 2.24985 A60 2.06744 0.00001 0.00008 -0.00006 0.00002 2.06747 A61 2.08312 0.00004 0.00001 0.00008 0.00009 2.08321 A62 2.13262 -0.00005 -0.00009 -0.00002 -0.00011 2.13251 A63 2.11990 0.00006 -0.00037 0.00064 0.00027 2.12017 A64 2.08294 -0.00005 0.00022 -0.00043 -0.00022 2.08273 A65 2.08034 -0.00001 0.00016 -0.00021 -0.00005 2.08029 A66 2.00378 -0.00029 -0.00143 0.00122 -0.00020 2.00358 A67 2.12391 0.00015 0.00061 -0.00045 0.00016 2.12406 A68 2.15548 0.00014 0.00082 -0.00077 0.00005 2.15553 A69 2.10623 0.00001 -0.00010 0.00014 0.00005 2.10627 A70 2.09867 -0.00003 0.00001 -0.00014 -0.00013 2.09854 A71 2.07820 0.00002 0.00009 -0.00000 0.00008 2.07828 A72 2.10425 -0.00003 -0.00009 -0.00000 -0.00009 2.10416 A73 2.07437 -0.00005 0.00004 -0.00030 -0.00026 2.07411 A74 2.10456 0.00008 0.00005 0.00030 0.00035 2.10491 A75 2.08774 0.00005 -0.00007 0.00022 0.00016 2.08790 A76 2.10444 0.00002 -0.00004 0.00018 0.00014 2.10458 A77 2.09098 -0.00007 0.00011 -0.00041 -0.00030 2.09068 A78 2.08935 0.00008 -0.00010 0.00037 0.00026 2.08962 A79 2.10375 -0.00000 0.00005 -0.00002 0.00003 2.10378 A80 2.09008 -0.00007 0.00006 -0.00035 -0.00029 2.08979 A81 2.09842 -0.00010 0.00020 -0.00052 -0.00032 2.09810 A82 2.09111 0.00004 -0.00012 0.00024 0.00012 2.09123 A83 2.09365 0.00006 -0.00008 0.00028 0.00020 2.09385 A84 3.14070 -0.00000 -0.00003 -0.00001 -0.00004 3.14066 A85 3.14130 -0.00000 -0.00007 0.00008 0.00001 3.14131 D1 0.00670 -0.00000 -0.00012 -0.00024 -0.00036 0.00633 D2 -3.13288 0.00001 -0.00096 0.00152 0.00056 -3.13232 D3 -0.00736 0.00002 0.00047 0.00009 0.00056 -0.00680 D4 3.12514 0.00000 0.00058 -0.00054 0.00004 3.12518 D5 -2.87756 -0.00002 0.00130 -0.00101 0.00028 -2.87727 D6 -0.79918 0.00013 0.00182 -0.00089 0.00093 -0.79825 D7 1.32501 0.00001 0.00127 -0.00045 0.00082 1.32583 D8 3.02895 -0.00003 0.00060 -0.00104 -0.00044 3.02851 D9 0.01600 -0.00004 -0.00063 -0.00020 -0.00083 0.01517 D10 -1.02309 -0.00008 -0.00322 0.00283 -0.00039 -1.02348 D11 1.05101 0.00003 -0.00214 0.00222 0.00008 1.05110 D12 3.12252 0.00001 -0.00225 0.00239 0.00013 3.12266 D13 1.96046 -0.00006 -0.00170 0.00178 0.00008 1.96054 D14 -2.24862 0.00005 -0.00063 0.00117 0.00055 -2.24807 D15 -0.17711 0.00003 -0.00074 0.00134 0.00060 -0.17651 D16 -0.02212 0.00005 0.00072 0.00021 0.00093 -0.02119 D17 3.12499 0.00003 0.00069 -0.00048 0.00021 3.12519 D18 -3.01870 -0.00002 -0.00071 0.00116 0.00045 -3.01825 D19 0.12840 -0.00004 -0.00074 0.00046 -0.00028 0.12813 D20 -0.00398 -0.00001 -0.00027 0.00032 0.00005 -0.00392 D21 3.13552 -0.00003 0.00060 -0.00152 -0.00091 3.13460 D22 -0.00197 0.00003 0.00066 -0.00025 0.00041 -0.00157 D23 -3.13411 0.00001 -0.00007 0.00019 0.00012 -3.13399 D24 -0.00524 0.00002 0.00038 0.00011 0.00048 -0.00476 D25 3.13097 0.00001 0.00034 -0.00018 0.00016 3.13113 D26 0.01743 -0.00003 -0.00044 -0.00015 -0.00058 0.01685 D27 -3.12999 -0.00001 -0.00040 0.00059 0.00019 -3.12980 D28 -0.00745 0.00001 0.00003 0.00002 0.00005 -0.00740 D29 3.13964 0.00001 0.00007 0.00031 0.00038 3.14002 D30 -0.90407 0.00001 -0.00270 -0.00200 -0.00469 -0.90877 D31 1.24383 0.00001 -0.00194 -0.00291 -0.00485 1.23898 D32 -2.98877 0.00004 -0.00235 -0.00213 -0.00448 -2.99324 D33 -2.96907 -0.00016 -0.00430 -0.00120 -0.00550 -2.97457 D34 -0.82117 -0.00016 -0.00355 -0.00211 -0.00565 -0.82682 D35 1.22942 -0.00014 -0.00395 -0.00133 -0.00528 1.22414 D36 1.18949 0.00007 -0.00239 -0.00218 -0.00457 1.18492 D37 -2.94579 0.00007 -0.00163 -0.00309 -0.00472 -2.95052 D38 -0.89520 0.00010 -0.00204 -0.00231 -0.00435 -0.89955 D39 1.28545 0.00022 0.00666 0.00116 0.00782 1.29327 D40 -0.79410 0.00002 0.00571 0.00119 0.00690 -0.78721 D41 -2.90390 0.00007 0.00579 0.00135 0.00714 -2.89676 D42 -2.95142 0.00025 0.00812 0.00026 0.00838 -2.94303 D43 1.25222 0.00006 0.00717 0.00029 0.00746 1.25968 D44 -0.85757 0.00010 0.00725 0.00045 0.00770 -0.84987 D45 -0.83879 0.00014 0.00655 0.00082 0.00737 -0.83141 D46 -2.91834 -0.00005 0.00560 0.00085 0.00645 -2.91189 D47 1.25505 -0.00001 0.00568 0.00101 0.00669 1.26175 D48 -3.03573 -0.00004 0.00107 0.00050 0.00157 -3.03416 D49 0.10941 -0.00004 0.00001 0.00192 0.00194 0.11134 D50 1.19072 0.00003 0.00022 0.00141 0.00164 1.19236 D51 -1.94733 0.00002 -0.00083 0.00284 0.00201 -1.94532 D52 -0.92880 0.00006 0.00182 0.00026 0.00209 -0.92672 D53 2.21633 0.00005 0.00077 0.00169 0.00246 2.21879 D54 1.10905 0.00004 0.00174 -0.00066 0.00108 1.11014 D55 -0.99109 0.00005 0.00163 -0.00042 0.00121 -0.98988 D56 -3.08573 0.00004 0.00170 -0.00067 0.00103 -3.08471 D57 -1.05464 -0.00003 0.00090 0.00013 0.00103 -1.05361 D58 3.12840 -0.00002 0.00079 0.00037 0.00116 3.12957 D59 1.03376 -0.00003 0.00086 0.00012 0.00098 1.03474 D60 -3.12411 0.00000 0.00131 -0.00044 0.00087 -3.12324 D61 1.05893 0.00001 0.00120 -0.00020 0.00100 1.05993 D62 -1.03571 -0.00000 0.00127 -0.00046 0.00082 -1.03490 D63 1.86392 0.00003 0.00053 -0.00042 0.00011 1.86403 D64 -1.27543 0.00004 -0.00040 0.00154 0.00114 -1.27429 D65 -2.26039 -0.00002 0.00129 -0.00153 -0.00024 -2.26063 D66 0.88344 -0.00000 0.00036 0.00044 0.00080 0.88424 D67 -0.17129 -0.00002 0.00095 -0.00113 -0.00018 -0.17148 D68 2.97254 -0.00000 0.00002 0.00083 0.00085 2.97339 D69 0.00896 -0.00001 0.00004 -0.00010 -0.00006 0.00890 D70 -3.14096 0.00000 -0.00031 0.00054 0.00023 -3.14074 D71 -3.13602 -0.00000 0.00105 -0.00147 -0.00042 -3.13644 D72 -0.00276 0.00001 0.00070 -0.00082 -0.00013 -0.00289 D73 3.13861 -0.00001 0.00014 -0.00041 -0.00027 3.13835 D74 0.00646 0.00000 -0.00004 -0.00010 -0.00015 0.00631 D75 0.00037 -0.00001 -0.00086 0.00094 0.00008 0.00045 D76 -3.13178 -0.00000 -0.00104 0.00125 0.00020 -3.13158 D77 3.13640 0.00001 -0.00046 0.00080 0.00034 3.13674 D78 -0.00303 0.00001 -0.00032 0.00062 0.00029 -0.00273 D79 0.00302 -0.00000 -0.00011 0.00016 0.00005 0.00307 D80 -3.13641 -0.00000 0.00002 -0.00002 0.00001 -3.13640 D81 0.00157 0.00001 0.00044 -0.00040 0.00003 0.00161 D82 -3.14009 0.00000 0.00017 -0.00024 -0.00007 -3.14017 D83 3.13354 -0.00000 0.00062 -0.00072 -0.00009 3.13344 D84 -0.00813 -0.00001 0.00035 -0.00055 -0.00020 -0.00833 D85 0.00694 -0.00003 -0.00074 0.00007 -0.00067 0.00627 D86 -3.12463 -0.00001 -0.00086 0.00076 -0.00010 -3.12473 D87 3.13824 -0.00001 0.00006 -0.00042 -0.00036 3.13788 D88 0.00667 0.00001 -0.00006 0.00027 0.00021 0.00687 D89 -2.95190 0.00001 0.00048 -0.00044 0.00004 -2.95185 D90 0.18980 0.00001 0.00083 -0.00071 0.00011 0.18991 D91 0.20037 -0.00001 -0.00035 0.00007 -0.00028 0.20009 D92 -2.94112 -0.00001 -0.00000 -0.00020 -0.00021 -2.94133 D93 3.14029 0.00001 0.00025 -0.00021 0.00005 3.14034 D94 -0.00088 -0.00000 -0.00036 0.00043 0.00007 -0.00081 D95 -0.00348 0.00001 0.00012 -0.00002 0.00010 -0.00338 D96 3.13853 -0.00000 -0.00050 0.00061 0.00012 3.13865 D97 3.14070 -0.00001 -0.00042 0.00033 -0.00009 3.14061 D98 -0.00132 -0.00000 0.00020 -0.00031 -0.00011 -0.00143 D99 -0.00082 -0.00000 -0.00015 0.00017 0.00001 -0.00081 D100 3.14035 0.00000 0.00047 -0.00048 -0.00001 3.14034 D101 -3.13250 0.00001 0.00023 -0.00009 0.00014 -3.13236 D102 0.02373 0.00001 0.00013 0.00011 0.00025 0.02397 D103 0.00899 0.00000 -0.00011 0.00018 0.00007 0.00906 D104 -3.11797 0.00000 -0.00021 0.00039 0.00017 -3.11779 D105 3.13407 -0.00001 -0.00021 0.00005 -0.00016 3.13392 D106 -0.00539 -0.00001 -0.00012 -0.00010 -0.00021 -0.00561 D107 -0.00742 -0.00000 0.00013 -0.00022 -0.00009 -0.00751 D108 3.13630 -0.00000 0.00022 -0.00036 -0.00014 3.13616 D109 -0.00455 0.00000 0.00005 -0.00005 0.00000 -0.00455 D110 -3.13901 -0.00000 -0.00005 0.00007 0.00001 -3.13900 D111 3.12258 -0.00000 0.00015 -0.00026 -0.00011 3.12247 D112 -0.01188 -0.00000 0.00005 -0.00014 -0.00009 -0.01197 D113 0.00145 0.00000 -0.00009 0.00013 0.00004 0.00149 D114 -3.13886 0.00000 0.00007 -0.00006 0.00001 -3.13885 D115 3.14088 0.00000 -0.00018 0.00027 0.00009 3.14097 D116 0.00057 0.00000 -0.00002 0.00009 0.00007 0.00063 D117 -0.00155 -0.00000 -0.00001 -0.00004 -0.00005 -0.00160 D118 -3.13961 -0.00000 -0.00017 0.00013 -0.00004 -3.13965 D119 3.13297 -0.00000 0.00009 -0.00016 -0.00006 3.13291 D120 -0.00510 -0.00000 -0.00006 0.00001 -0.00005 -0.00514 D121 0.00309 0.00000 0.00003 0.00000 0.00003 0.00312 D122 3.14115 0.00000 0.00018 -0.00017 0.00002 3.14117 D123 -3.13978 0.00000 -0.00013 0.00019 0.00006 -3.13972 D124 -0.00172 0.00000 0.00003 0.00002 0.00004 -0.00167 Item Value Threshold Converged? Maximum Force 0.000471 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.049878 0.000006 NO RMS Displacement 0.008894 0.000004 NO Predicted change in Energy=-5.170396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744069 -1.575812 2.612271 2 9 0 -3.551397 -0.891589 1.752222 3 9 0 -6.946389 -0.976081 -1.466426 4 8 0 -0.784630 0.285201 -1.237537 5 7 0 -2.177853 2.001866 0.773191 6 7 0 1.562203 -1.048479 0.242589 7 7 0 -1.970164 2.736288 -0.338582 8 7 0 -3.796418 3.473418 0.760634 9 7 0 8.673549 0.822517 -1.721475 10 6 0 -1.503159 -0.189912 -0.127014 11 6 0 -0.871417 -1.552010 0.280775 12 6 0 -1.367990 0.827397 1.031362 13 6 0 -2.976722 -0.400631 -0.488332 14 6 0 -0.779324 -2.496767 -0.919924 15 6 0 0.491597 -1.368145 0.896462 16 6 0 -3.934135 -0.746489 0.462641 17 6 0 -3.424503 -0.257328 -1.802088 18 6 0 2.658911 -0.942999 1.073587 19 6 0 -5.271962 -0.945137 0.170480 20 6 0 -4.758671 -0.448674 -2.148956 21 6 0 -3.276653 2.444646 1.405487 22 6 0 2.402577 -1.189765 2.394645 23 6 0 -5.658730 -0.789076 -1.152112 24 6 0 3.961659 -0.574960 0.488093 25 6 0 -2.964207 3.607391 -0.300104 26 6 0 5.148055 -0.669023 1.226480 27 6 0 4.015153 -0.120986 -0.835402 28 6 0 6.361879 -0.308465 0.663363 29 6 0 5.225243 0.240508 -1.408512 30 6 0 6.402566 0.149187 -0.658719 31 6 0 7.660660 0.522282 -1.248147 32 1 0 -1.529895 -1.984105 1.042252 33 1 0 -0.320012 1.129210 1.103084 34 1 0 -1.692144 0.405179 1.982658 35 1 0 -0.108858 -2.073311 -1.668298 36 1 0 -1.765176 -2.646304 -1.366277 37 1 0 -0.387859 -3.465899 -0.603393 38 1 0 -1.003767 1.227051 -1.348012 39 1 0 -2.697081 0.002102 -2.562337 40 1 0 -5.981906 -1.208655 0.944094 41 1 0 -5.104643 -0.338371 -3.169417 42 1 0 -3.644939 1.993390 2.316345 43 1 0 3.080434 -1.157766 3.234439 44 1 0 -3.085287 4.364493 -1.061101 45 1 0 5.129134 -1.039504 2.245911 46 1 0 3.094265 -0.055284 -1.403154 47 1 0 7.279616 -0.384176 1.235592 48 1 0 5.265921 0.594394 -2.432560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433833 0.000000 3 F 8.725743 4.678974 0.000000 4 O 4.541070 4.240105 6.293687 0.000000 5 N 4.971884 3.349209 6.051692 2.988484 0.000000 6 N 2.561799 5.334089 8.678831 3.078490 4.855323 7 N 5.888022 4.475852 6.310035 2.867305 1.348536 8 N 7.038417 4.482919 5.888986 4.819573 2.187550 9 N 9.349331 12.823963 15.725217 9.485782 11.196747 10 C 3.804529 2.866907 5.660463 1.405445 2.463630 11 C 2.836589 3.127876 6.347416 2.384983 3.818283 12 C 3.568681 2.870856 6.372599 2.404618 1.449796 13 C 4.983882 2.364608 4.128688 2.415976 2.828714 14 C 3.955413 4.171492 6.375252 2.800044 5.006018 15 C 1.746674 4.159955 7.814127 2.986010 4.300945 16 C 5.214814 1.352982 3.584367 3.724832 3.276343 17 C 6.213048 3.612687 3.610119 2.753540 3.645566 18 C 2.536655 6.247489 9.935520 4.325246 5.670693 19 C 6.523246 2.337760 2.341820 4.861316 4.315275 20 C 7.363415 4.107660 2.351620 4.142735 4.604857 21 C 5.812626 3.365438 5.780677 4.225986 1.342838 22 C 1.716695 5.995951 10.117149 5.052381 5.813430 23 C 7.468961 3.589779 1.338593 4.991815 4.859284 24 C 3.983306 7.625240 11.089029 5.122981 6.664453 25 C 7.007056 4.979724 6.182742 4.082436 2.085192 26 C 4.705080 8.718165 12.394418 6.494512 7.810765 27 C 4.970207 8.033822 11.012937 4.833696 6.741468 28 C 6.079819 9.989930 13.494137 7.418791 8.847414 29 C 6.288611 9.396876 12.232418 6.012471 7.916315 30 C 6.759703 10.294524 13.420627 7.211749 8.894177 31 C 8.194148 11.692368 14.685320 8.448624 10.152405 32 H 2.793309 2.405020 6.053758 3.301909 4.047247 33 H 3.275220 3.866117 7.412389 2.531151 2.078926 34 H 3.202479 2.278493 6.435150 3.347780 2.061100 35 H 4.392979 4.994747 6.927950 2.490944 5.181571 36 H 4.824014 3.999331 5.444690 3.093827 5.133528 37 H 3.897971 4.709986 7.068121 3.824959 5.915700 38 H 5.157016 4.537676 6.338973 0.973298 2.545253 39 H 6.411544 4.488202 4.496052 2.343652 3.923569 40 H 6.939479 2.580887 2.606708 5.831192 4.980710 41 H 8.316647 5.190487 2.588220 4.773208 5.439390 42 H 5.664819 2.941103 5.833240 4.871278 2.129257 43 H 2.453661 6.800662 11.075573 6.084360 6.609887 44 H 7.965228 5.979836 6.602585 4.686659 3.125711 45 H 4.432904 8.695817 12.633437 6.990126 8.050522 46 H 4.894800 7.404095 10.082985 3.897330 6.063297 47 H 6.784439 10.855193 14.492428 8.461471 9.764770 48 H 7.113877 9.872468 12.350721 6.175180 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209590 0.000000 8 N 7.030700 2.255403 0.000000 9 N 7.611138 10.902455 12.988003 0.000000 10 C 3.204713 2.970775 4.412136 10.350493 0.000000 11 C 2.485459 4.469939 5.834452 10.037617 1.555861 12 C 3.567506 2.425536 3.601664 10.412043 1.547587 13 C 4.642821 3.297855 4.152117 11.779030 1.531777 14 C 2.988599 5.398233 6.897118 10.050718 2.544449 15 C 1.294578 4.942870 6.468868 8.865491 2.532743 16 C 5.509025 4.077853 4.232657 12.891309 2.562639 17 C 5.447372 3.635752 4.541402 12.146416 2.549898 18 C 1.380019 6.079450 7.827769 6.863329 4.396751 19 C 6.835327 4.971309 4.695651 14.183842 3.855223 20 C 6.784740 4.604044 4.977394 13.499007 3.841037 21 C 6.080195 2.198578 1.320743 12.458592 3.526292 22 C 2.314635 6.481148 7.927346 7.766389 4.755339 23 C 7.358964 5.166773 5.029478 14.433836 4.321874 24 C 2.458024 6.843557 8.755079 5.388602 5.512790 25 C 6.516136 1.322280 1.354876 12.050443 4.072362 26 C 3.737695 8.044539 9.868153 4.831587 6.804421 27 C 2.835361 6.650929 8.745726 4.834871 5.564021 28 C 4.874584 8.927338 10.839885 3.508616 7.905541 29 C 4.219654 7.690744 9.825847 3.511054 6.862863 30 C 5.067137 8.769161 10.820553 2.596187 7.930838 31 C 6.471535 9.923805 12.000377 1.157637 9.259575 32 H 3.328051 4.937880 5.916164 10.937348 2.141735 33 H 3.004249 2.717370 4.206897 9.431666 2.157096 34 H 3.966325 3.301442 3.916044 11.015551 2.200129 35 H 2.737557 5.325866 7.089712 9.247666 2.804786 36 H 4.026530 5.483656 6.789749 11.005719 2.763745 37 H 3.219060 6.406320 7.850666 10.087107 3.493268 38 H 3.780509 2.056859 4.158299 9.692965 1.935978 39 H 5.206998 3.598509 4.929575 11.431157 2.719028 40 H 7.578347 5.770781 5.170283 15.033738 4.716385 41 H 7.522823 5.224186 5.629075 13.902617 4.716878 42 H 6.377127 3.225741 2.152594 13.016147 3.914592 43 H 3.356804 7.310176 8.652090 7.730817 5.765885 44 H 7.252519 2.101567 2.149056 12.298452 4.911034 45 H 4.091012 8.446079 10.111281 5.636501 7.095062 46 H 2.458073 5.880019 8.038360 5.656879 4.773150 47 H 5.840904 9.888060 11.738192 3.484738 8.889970 48 H 4.855201 7.831562 10.030516 3.488497 7.193825 11 12 13 14 15 11 C 0.000000 12 C 2.543923 0.000000 13 C 2.519823 2.530917 0.000000 14 C 1.530596 3.899245 3.067346 0.000000 15 C 1.506879 2.880393 3.857845 2.487627 0.000000 16 C 3.172095 3.063603 1.393058 3.863650 4.490185 17 C 3.540165 3.665285 1.395349 3.576349 4.883843 18 C 3.669150 4.399093 5.873169 4.267288 2.215711 19 C 4.443564 4.373099 2.449214 4.876508 5.824483 20 C 4.715049 4.820737 2.436252 4.641164 6.138836 21 C 4.798271 2.529517 3.431051 6.005144 5.384811 22 C 3.913912 4.488280 6.153954 4.776936 2.434793 23 C 5.055057 5.078484 2.790101 5.174816 6.508340 24 C 4.935203 5.537771 7.008918 5.305919 3.582909 25 C 5.597911 3.471178 4.012459 6.512959 6.174974 26 C 6.156953 6.688512 8.308105 6.563652 4.720200 27 C 5.212700 5.776025 7.006066 5.351494 4.119491 28 C 7.349378 7.821540 9.409802 7.634937 5.969713 29 C 6.575414 7.054654 8.278285 6.617115 5.505276 30 C 7.529114 7.981096 9.396935 7.658254 6.297654 31 C 8.912723 9.316962 10.704344 8.969711 7.718065 32 H 1.095512 2.816181 2.635031 2.162479 2.118275 33 H 2.858178 1.092929 3.454146 4.177468 2.634043 34 H 2.720402 1.090095 2.899183 4.204701 3.015497 35 H 2.156881 4.157847 3.523467 1.090368 2.726866 36 H 2.170038 4.239461 2.698459 1.092472 3.441904 37 H 2.162996 4.697390 4.013891 1.092087 2.724624 38 H 3.223918 2.440042 2.698324 3.755057 3.742835 39 H 3.719085 3.919473 2.131171 3.552415 4.899850 40 H 5.164783 5.043942 3.425767 5.674562 6.475642 41 H 5.594368 5.741789 3.423469 5.331723 6.993547 42 H 4.940226 2.862729 3.747541 6.232712 5.516060 43 H 4.949412 5.346297 7.149924 5.826611 3.494635 44 H 6.458085 4.454050 4.800652 7.239771 7.034862 45 H 6.334906 6.868266 8.578412 6.859739 4.841051 46 H 4.560969 5.159236 6.149231 4.604241 3.712912 47 H 8.289442 8.734455 10.400223 8.605568 6.867343 48 H 7.045293 7.487444 8.527089 6.956172 6.142321 16 17 18 19 20 16 C 0.000000 17 C 2.372342 0.000000 18 C 6.624208 6.763696 0.000000 19 C 1.383691 2.788766 7.982128 0.000000 20 C 2.754813 1.391738 8.102449 2.426876 0.000000 21 C 3.391842 4.196553 6.842311 4.122758 4.816819 22 C 6.639507 7.241330 1.368135 7.994080 8.513342 23 C 2.362936 2.386838 8.611654 1.386792 1.385525 24 C 7.897699 7.739587 1.474927 9.246495 9.111209 25 C 4.525353 4.171796 7.362917 5.125690 4.805208 26 C 9.114584 9.101125 2.508840 10.477029 10.468302 27 C 8.078821 7.503435 2.481801 9.377715 8.877656 28 C 10.307283 10.092291 3.779271 11.661671 11.471506 29 C 9.400510 8.672995 3.761324 10.681305 10.035027 30 C 10.435856 9.901709 4.267166 11.754988 11.276146 31 C 11.788802 11.126341 5.705698 13.092690 12.489755 32 H 2.765505 3.829043 4.316362 3.980266 4.792323 33 H 4.121930 4.472178 3.628899 5.449264 5.724262 34 H 2.943351 4.214770 4.644962 4.233491 5.215639 35 H 4.575380 3.782750 4.056611 5.595670 4.948862 36 H 3.414473 2.941174 5.331673 4.189647 3.795152 37 H 4.594311 4.577445 4.296521 5.550458 5.531402 38 H 3.969936 2.875679 4.897803 5.024113 4.189138 39 H 3.352788 1.083709 6.542157 3.872411 2.150404 40 H 2.153778 3.871286 8.645870 1.082562 3.411867 41 H 3.837773 2.167724 8.868001 3.398687 1.083145 42 H 3.320661 4.698491 7.064372 3.985836 5.209894 43 H 7.553555 8.275965 2.212032 8.899190 9.536001 44 H 5.400414 4.693118 8.106922 5.872862 5.210587 45 H 9.241686 9.495410 2.735993 10.606561 10.836634 46 H 7.304613 6.534087 2.666800 8.559318 7.898074 47 H 11.246197 11.127522 4.657192 12.609174 12.505186 48 H 9.737617 8.754792 4.631754 10.963254 10.082701 21 22 23 24 25 21 C 0.000000 22 C 6.814766 0.000000 23 C 4.761571 8.816162 0.000000 24 C 7.896379 2.538437 9.761558 0.000000 25 C 2.087735 7.686140 5.226403 8.129018 0.000000 26 C 8.983467 3.028767 11.066107 1.400571 9.296611 27 C 8.048260 3.765089 9.702095 1.400212 7.930877 28 C 10.051451 4.410227 12.166429 2.421321 10.160615 29 C 9.222746 4.947436 10.935568 2.420483 8.923652 30 C 10.159595 5.207277 12.107793 2.792417 9.991208 31 C 11.417621 6.621818 13.384133 4.230966 11.104255 32 H 4.774615 4.233707 4.826035 5.696485 5.926551 33 H 3.250161 3.802403 6.104723 4.649206 3.886140 34 H 2.646360 4.413651 5.194885 5.929577 4.133196 35 H 6.316250 4.857516 5.719859 4.843985 6.503488 36 H 5.990410 5.799673 4.319135 6.365987 6.456245 37 H 6.878610 4.685674 5.937050 5.335464 7.533989 38 H 3.772307 5.608178 5.076596 5.592315 3.256909 39 H 4.695269 7.211014 3.374324 7.346900 4.264641 40 H 4.569233 8.509055 2.162075 9.974166 5.817976 41 H 5.658311 9.383070 2.140016 9.779120 5.327613 42 H 1.081170 6.834549 4.881359 8.234031 3.148682 43 H 7.532263 1.079707 9.785231 2.942556 8.469793 44 H 3.131531 8.538654 5.761090 8.744007 1.080269 45 H 9.137991 2.734742 11.313147 2.160723 9.673573 46 H 7.397750 4.023525 8.787285 2.144587 7.164984 47 H 10.930046 5.077193 13.163049 3.406463 11.100760 48 H 9.546182 5.889301 11.086096 3.405686 9.020007 26 27 28 29 30 26 C 0.000000 27 C 2.415610 0.000000 28 C 1.385811 2.790802 0.000000 29 C 2.788617 1.386885 2.426104 0.000000 30 C 2.407746 2.409140 1.399643 1.398792 0.000000 31 C 3.722388 3.724765 2.455778 2.456903 1.438550 32 H 6.808700 6.143643 8.076597 7.522435 8.388574 33 H 5.757485 4.910639 6.848937 6.152053 7.018366 34 H 6.965202 6.386826 8.192504 7.705672 8.518611 35 H 6.163352 4.638185 7.100829 5.820127 6.953949 36 H 7.643611 6.330186 8.696779 7.563161 8.661837 37 H 6.466629 5.534327 7.558639 6.774405 7.692969 38 H 6.933110 5.222023 7.788208 6.306940 7.516029 39 H 8.737946 6.931921 9.621141 8.009454 9.297794 40 H 11.146613 10.212287 12.379749 11.542747 12.561365 41 H 11.160245 9.416239 12.090171 10.494876 11.788010 42 H 9.251648 8.548748 10.400351 9.778920 10.639758 43 H 2.923325 4.302583 4.254366 5.302109 5.282174 44 H 9.917522 8.401590 10.679854 9.284011 10.389903 45 H 1.084829 3.402811 2.135073 3.873303 3.386959 46 H 3.392596 1.083833 3.874520 2.151416 3.397183 47 H 2.150528 3.874920 1.084167 3.406165 2.154554 48 H 3.872814 2.151070 3.406027 1.084235 2.153296 31 32 33 34 35 31 C 0.000000 32 H 9.797663 0.000000 33 H 8.341929 3.340696 0.000000 34 H 9.895795 2.572813 1.783429 0.000000 35 H 8.202380 3.061761 4.240435 4.688196 0.000000 36 H 9.944861 2.508960 4.737167 4.531253 1.778461 37 H 9.005551 2.491607 4.902213 4.834673 1.775152 38 H 8.693616 4.037536 2.546559 3.498957 3.434507 39 H 10.453730 4.277897 4.511777 4.672189 3.435919 40 H 13.925576 4.520107 6.127637 4.699483 6.485747 41 H 12.937734 5.764150 6.580331 6.224299 5.497385 42 H 11.945138 4.681581 3.643343 2.539128 6.702187 43 H 6.625301 5.171426 4.619087 5.175640 5.920020 44 H 11.413718 6.866443 4.774673 5.184736 7.118507 45 H 4.588708 6.832549 5.975163 6.977553 6.620148 46 H 4.605386 5.575232 4.397902 5.880940 3.795093 47 H 2.671296 8.955704 7.749983 9.037348 8.116360 48 H 2.672603 8.056431 6.632454 8.242852 6.048884 36 37 38 39 40 36 H 0.000000 37 H 1.775030 0.000000 38 H 3.947526 4.791407 0.000000 39 H 3.051731 4.604020 2.417105 0.000000 40 H 5.018512 6.227618 5.997357 4.954904 0.000000 41 H 4.441836 6.214014 4.752394 2.506158 4.295109 42 H 6.214658 6.995518 4.581547 5.353989 4.194948 43 H 6.845602 5.664405 6.585355 8.266049 9.347421 44 H 7.140525 8.294616 3.776054 4.629780 6.593268 45 H 7.947403 6.666568 7.460967 9.244124 11.188322 46 H 5.507168 4.939341 4.294332 5.906494 9.445460 47 H 9.679628 8.465757 8.825276 10.682132 13.290324 48 H 7.815075 7.197017 6.394175 7.986053 11.881346 41 42 43 44 45 41 H 0.000000 42 H 6.136891 0.000000 43 H 10.424791 7.483537 0.000000 44 H 5.535316 4.164430 9.325402 0.000000 45 H 11.599464 9.283737 2.277794 10.373825 0.000000 46 H 8.391776 7.965463 4.766857 7.605149 4.292443 47 H 13.144431 11.232397 4.714548 11.629956 2.464705 48 H 10.438467 10.193758 6.321494 9.264838 4.957462 46 47 48 46 H 0.000000 47 H 4.958661 0.000000 48 H 2.489548 4.297430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889736 0.0620373 0.0600084 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6269649032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000059 0.000561 -0.000721 Rot= 1.000000 -0.000037 0.000030 0.000022 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3002 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2293 1053. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87192968 A.U. after 9 cycles NFock= 9 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 -0.000023906 -0.000008390 -0.000006203 2 9 0.000028415 -0.000002278 0.000034679 3 9 0.000100086 0.000022994 0.000029334 4 8 -0.000045443 0.000093018 -0.000020268 5 7 0.000046795 -0.000087451 0.000088726 6 7 -0.000046069 -0.000072051 0.000095149 7 7 -0.000098182 0.000037616 -0.000002785 8 7 0.000222594 -0.000155386 -0.000033423 9 7 -0.000032453 -0.000006093 0.000017915 10 6 0.000023644 0.000037602 -0.000029270 11 6 0.000008275 -0.000052229 0.000001375 12 6 -0.000041574 0.000028560 0.000042223 13 6 -0.000018143 0.000010628 0.000009839 14 6 -0.000015434 -0.000067834 -0.000057255 15 6 -0.000014619 0.000080474 -0.000030378 16 6 -0.000031188 -0.000000642 -0.000031013 17 6 -0.000033088 0.000011196 -0.000036359 18 6 -0.000008855 0.000024007 0.000025893 19 6 0.000068392 0.000009818 0.000030922 20 6 0.000047853 -0.000007149 0.000025618 21 6 -0.000109468 -0.000050966 0.000126207 22 6 0.000043541 0.000008287 -0.000001909 23 6 -0.000153325 -0.000030129 -0.000072588 24 6 0.000050360 -0.000034662 0.000038843 25 6 -0.000014923 0.000179615 -0.000160800 26 6 0.000037138 0.000024944 -0.000030380 27 6 0.000015558 0.000044575 -0.000107679 28 6 -0.000083404 -0.000027718 0.000042075 29 6 -0.000032167 -0.000029744 0.000073995 30 6 0.000036049 0.000026924 -0.000060648 31 6 0.000027258 0.000009795 -0.000010652 32 1 -0.000017108 -0.000002016 0.000021726 33 1 0.000023928 -0.000017825 -0.000001793 34 1 -0.000008390 -0.000007537 0.000003775 35 1 0.000008947 0.000014491 0.000015447 36 1 0.000022979 -0.000020807 0.000000409 37 1 0.000001660 0.000002779 -0.000013455 38 1 -0.000019601 -0.000003670 -0.000044639 39 1 0.000027544 0.000021707 0.000018800 40 1 -0.000008673 -0.000001023 -0.000005888 41 1 -0.000014095 0.000001414 -0.000002654 42 1 -0.000003792 -0.000009237 0.000018770 43 1 0.000022982 -0.000005394 -0.000009912 44 1 0.000004241 0.000013948 -0.000016232 45 1 -0.000010484 -0.000011429 0.000019308 46 1 -0.000008723 -0.000005159 0.000019855 47 1 0.000015664 0.000001503 -0.000000271 48 1 0.000009205 0.000010924 -0.000014426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222594 RMS 0.000050313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216970 RMS 0.000034589 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= -4.44D-06 DEPred=-5.17D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 2.7314D-01 8.2355D-02 Trust test= 8.58D-01 RLast= 2.75D-02 DXMaxT set to 1.62D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00339 0.00423 0.00677 0.00697 0.00925 Eigenvalues --- 0.01016 0.01099 0.01268 0.01485 0.01554 Eigenvalues --- 0.01576 0.01579 0.01701 0.01743 0.01789 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02155 Eigenvalues --- 0.02181 0.02184 0.02187 0.02192 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02275 0.02287 0.02357 0.02399 0.02491 Eigenvalues --- 0.02556 0.02577 0.02653 0.03973 0.04851 Eigenvalues --- 0.05011 0.05460 0.05622 0.05684 0.05738 Eigenvalues --- 0.06027 0.06511 0.07458 0.09164 0.12539 Eigenvalues --- 0.14354 0.15858 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16033 0.16217 0.16777 Eigenvalues --- 0.17400 0.18739 0.19483 0.21837 0.22242 Eigenvalues --- 0.22507 0.22602 0.23260 0.23593 0.23759 Eigenvalues --- 0.24102 0.24538 0.24584 0.24831 0.24968 Eigenvalues --- 0.24999 0.25000 0.25000 0.25180 0.26470 Eigenvalues --- 0.27789 0.28267 0.29021 0.29203 0.29633 Eigenvalues --- 0.30586 0.31851 0.32846 0.33698 0.34226 Eigenvalues --- 0.34456 0.34567 0.34583 0.34830 0.35243 Eigenvalues --- 0.35358 0.35458 0.35478 0.35482 0.35544 Eigenvalues --- 0.35610 0.35693 0.35825 0.35985 0.36044 Eigenvalues --- 0.36609 0.38827 0.39713 0.41869 0.42477 Eigenvalues --- 0.42925 0.43695 0.44435 0.45613 0.46224 Eigenvalues --- 0.46646 0.47078 0.47130 0.47482 0.47536 Eigenvalues --- 0.47857 0.48130 0.48239 0.49365 0.52329 Eigenvalues --- 0.52832 0.53648 0.54908 0.56584 0.60500 Eigenvalues --- 0.62377 0.65446 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.71489487D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53036 0.25830 0.15725 -0.01044 0.01182 RFO-DIIS coefs: 0.05270 Iteration 1 RMS(Cart)= 0.00343786 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30074 0.00002 0.00020 -0.00006 0.00014 3.30088 R2 3.24408 0.00006 0.00003 0.00016 0.00019 3.24427 R3 2.55676 0.00004 0.00007 0.00004 0.00011 2.55688 R4 2.52957 -0.00011 -0.00012 -0.00011 -0.00024 2.52934 R5 2.65591 0.00005 -0.00013 0.00012 -0.00001 2.65589 R6 1.83927 0.00000 -0.00002 0.00003 0.00002 1.83928 R7 2.54836 0.00014 0.00001 0.00016 0.00016 2.54853 R8 2.73972 -0.00008 -0.00017 0.00003 -0.00014 2.73957 R9 2.53760 -0.00001 0.00009 -0.00002 0.00007 2.53767 R10 2.44640 -0.00007 -0.00007 -0.00009 -0.00016 2.44624 R11 2.60786 0.00001 0.00006 -0.00009 -0.00003 2.60783 R12 2.49875 -0.00004 -0.00003 0.00000 -0.00003 2.49872 R13 2.49584 0.00000 -0.00010 -0.00001 -0.00011 2.49573 R14 2.56035 0.00001 0.00005 -0.00011 -0.00006 2.56029 R15 2.18762 -0.00004 0.00000 -0.00004 -0.00003 2.18758 R16 2.94015 0.00010 0.00014 0.00017 0.00030 2.94045 R17 2.92452 -0.00001 -0.00004 0.00005 0.00001 2.92452 R18 2.89464 -0.00002 0.00017 -0.00024 -0.00008 2.89456 R19 2.89241 0.00008 0.00009 0.00006 0.00015 2.89256 R20 2.84759 0.00003 -0.00001 0.00005 0.00003 2.84762 R21 2.07022 0.00003 -0.00004 0.00013 0.00009 2.07030 R22 2.06534 0.00002 0.00002 0.00002 0.00004 2.06538 R23 2.05998 0.00001 -0.00004 0.00007 0.00003 2.06001 R24 2.63250 -0.00002 0.00004 -0.00012 -0.00008 2.63241 R25 2.63683 -0.00000 0.00009 -0.00010 -0.00001 2.63682 R26 2.06050 -0.00000 0.00002 -0.00004 -0.00002 2.06048 R27 2.06447 -0.00002 -0.00004 0.00003 -0.00002 2.06446 R28 2.06375 -0.00000 -0.00001 0.00001 -0.00000 2.06374 R29 2.61480 -0.00003 -0.00002 -0.00003 -0.00005 2.61474 R30 2.63000 -0.00001 -0.00007 0.00003 -0.00004 2.62997 R31 2.04791 0.00001 -0.00000 0.00003 0.00002 2.04794 R32 2.58540 -0.00003 -0.00004 -0.00001 -0.00004 2.58536 R33 2.78721 0.00003 0.00002 0.00001 0.00003 2.78724 R34 2.62066 0.00004 0.00003 0.00004 0.00007 2.62073 R35 2.04575 0.00000 0.00002 -0.00002 -0.00000 2.04574 R36 2.61826 0.00001 0.00005 -0.00001 0.00004 2.61830 R37 2.04685 0.00001 0.00003 -0.00001 0.00001 2.04686 R38 2.04312 0.00002 0.00001 0.00003 0.00004 2.04315 R39 2.04035 0.00001 0.00002 -0.00002 0.00000 2.04035 R40 2.64670 -0.00002 0.00000 -0.00008 -0.00008 2.64662 R41 2.64602 0.00006 0.00012 -0.00006 0.00005 2.64607 R42 2.04141 0.00002 -0.00000 0.00004 0.00004 2.04145 R43 2.61880 -0.00004 -0.00003 -0.00004 -0.00007 2.61874 R44 2.05003 0.00002 0.00000 0.00006 0.00006 2.05009 R45 2.62083 -0.00003 -0.00007 0.00002 -0.00005 2.62079 R46 2.04815 -0.00000 -0.00002 0.00003 0.00001 2.04816 R47 2.64494 0.00004 0.00005 -0.00003 0.00002 2.64497 R48 2.04878 0.00001 0.00001 0.00002 0.00003 2.04881 R49 2.64333 -0.00001 0.00004 -0.00006 -0.00003 2.64331 R50 2.04891 0.00002 0.00002 0.00002 0.00004 2.04895 R51 2.71846 -0.00001 -0.00005 0.00006 0.00001 2.71847 A1 1.55917 0.00002 -0.00002 0.00003 0.00001 1.55918 A2 1.87728 0.00004 0.00005 0.00025 0.00030 1.87758 A3 2.09666 -0.00003 -0.00017 0.00016 -0.00001 2.09666 A4 1.91202 -0.00000 0.00006 -0.00015 -0.00009 1.91193 A5 2.26576 0.00003 0.00011 -0.00000 0.00010 2.26586 A6 1.95190 0.00007 0.00006 0.00015 0.00021 1.95211 A7 1.79160 0.00009 -0.00004 0.00035 0.00031 1.79191 A8 1.79010 0.00022 0.00007 0.00047 0.00054 1.79064 A9 1.87074 0.00008 0.00005 0.00045 0.00050 1.87123 A10 1.90135 0.00001 -0.00007 0.00027 0.00020 1.90154 A11 1.93044 -0.00005 -0.00014 0.00008 -0.00006 1.93037 A12 1.92180 -0.00009 -0.00019 -0.00012 -0.00031 1.92149 A13 1.90922 0.00002 0.00019 -0.00034 -0.00016 1.90906 A14 1.92945 0.00004 0.00016 -0.00031 -0.00015 1.92929 A15 1.93821 0.00008 0.00012 0.00009 0.00020 1.93841 A16 1.94716 -0.00005 -0.00017 0.00007 -0.00010 1.94706 A17 1.85816 -0.00002 -0.00006 -0.00011 -0.00016 1.85800 A18 1.91921 -0.00001 -0.00002 0.00004 0.00002 1.91923 A19 1.91557 -0.00000 0.00019 -0.00001 0.00018 1.91575 A20 1.88368 0.00000 -0.00006 -0.00009 -0.00015 1.88354 A21 1.92883 -0.00003 -0.00012 0.00018 0.00006 1.92889 A22 1.90034 0.00001 -0.00011 0.00023 0.00012 1.90045 A23 1.87870 0.00002 0.00021 -0.00018 0.00004 1.87874 A24 1.89062 -0.00001 0.00002 -0.00021 -0.00019 1.89042 A25 1.95263 0.00001 0.00001 -0.00006 -0.00005 1.95258 A26 1.91222 -0.00000 -0.00001 0.00004 0.00004 1.91225 A27 2.13446 -0.00003 0.00027 -0.00033 -0.00006 2.13440 A28 2.11376 0.00001 -0.00019 0.00019 -0.00000 2.11376 A29 2.03496 0.00003 -0.00007 0.00013 0.00006 2.03502 A30 1.91314 -0.00004 -0.00006 -0.00026 -0.00033 1.91282 A31 1.92912 0.00004 0.00007 0.00008 0.00015 1.92927 A32 1.91979 0.00001 -0.00001 0.00006 0.00005 1.91984 A33 1.90458 0.00001 0.00003 0.00009 0.00012 1.90471 A34 1.89986 0.00000 -0.00001 0.00001 0.00000 1.89986 A35 1.89697 -0.00002 -0.00002 0.00002 -0.00000 1.89697 A36 1.98885 -0.00005 -0.00005 -0.00008 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0.00006 -0.00004 0.00015 0.00011 2.13873 A56 2.21729 0.00007 0.00013 0.00003 0.00016 2.21745 A57 1.92195 -0.00003 0.00004 -0.00007 -0.00003 1.92192 A58 2.11134 0.00004 0.00007 0.00011 0.00017 2.11151 A59 2.24985 -0.00001 -0.00010 -0.00004 -0.00014 2.24971 A60 2.06747 0.00000 0.00005 -0.00001 0.00004 2.06751 A61 2.08321 0.00002 0.00002 0.00005 0.00008 2.08329 A62 2.13251 -0.00002 -0.00008 -0.00004 -0.00012 2.13239 A63 2.12017 -0.00000 -0.00006 0.00012 0.00006 2.12023 A64 2.08273 -0.00001 0.00000 -0.00010 -0.00009 2.08263 A65 2.08029 0.00001 0.00005 -0.00002 0.00003 2.08032 A66 2.00358 -0.00018 -0.00001 -0.00049 -0.00050 2.00308 A67 2.12406 0.00008 -0.00002 0.00025 0.00023 2.12429 A68 2.15553 0.00010 0.00003 0.00024 0.00027 2.15580 A69 2.10627 -0.00001 -0.00003 0.00001 -0.00002 2.10626 A70 2.09854 -0.00001 -0.00001 -0.00007 -0.00008 2.09846 A71 2.07828 0.00001 0.00004 0.00006 0.00009 2.07837 A72 2.10416 -0.00002 -0.00004 -0.00006 -0.00010 2.10406 A73 2.07411 -0.00001 -0.00004 -0.00013 -0.00018 2.07393 A74 2.10491 0.00003 0.00008 0.00019 0.00028 2.10519 A75 2.08790 0.00002 -0.00001 0.00010 0.00008 2.08798 A76 2.10458 0.00000 0.00002 0.00006 0.00008 2.10466 A77 2.09068 -0.00002 -0.00000 -0.00016 -0.00016 2.09052 A78 2.08962 0.00002 -0.00000 0.00015 0.00014 2.08976 A79 2.10378 0.00000 0.00003 0.00001 0.00003 2.10381 A80 2.08979 -0.00002 -0.00002 -0.00015 -0.00017 2.08961 A81 2.09810 -0.00002 0.00004 -0.00018 -0.00014 2.09796 A82 2.09123 0.00001 -0.00003 0.00008 0.00004 2.09128 A83 2.09385 0.00001 -0.00000 0.00010 0.00010 2.09395 A84 3.14066 -0.00000 -0.00002 -0.00006 -0.00008 3.14058 A85 3.14131 -0.00000 -0.00003 -0.00005 -0.00008 3.14123 D1 0.00633 0.00001 0.00019 -0.00004 0.00015 0.00648 D2 -3.13232 -0.00001 -0.00010 -0.00003 -0.00014 -3.13246 D3 -0.00680 -0.00000 -0.00024 0.00028 0.00004 -0.00676 D4 3.12518 0.00000 0.00000 0.00008 0.00008 3.12527 D5 -2.87727 0.00001 0.00107 -0.00111 -0.00004 -2.87732 D6 -0.79825 -0.00005 0.00083 -0.00085 -0.00002 -0.79827 D7 1.32583 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0.00029 -0.00084 1.25884 D44 -0.84987 0.00001 -0.00113 0.00041 -0.00072 -0.85060 D45 -0.83141 -0.00002 -0.00111 -0.00016 -0.00127 -0.83269 D46 -2.91189 -0.00000 -0.00091 -0.00042 -0.00133 -2.91322 D47 1.26175 -0.00000 -0.00092 -0.00030 -0.00122 1.26053 D48 -3.03416 0.00002 -0.00066 -0.00003 -0.00069 -3.03485 D49 0.11134 0.00002 -0.00081 0.00018 -0.00063 0.11071 D50 1.19236 -0.00006 -0.00075 -0.00042 -0.00117 1.19119 D51 -1.94532 -0.00006 -0.00090 -0.00020 -0.00111 -1.94643 D52 -0.92672 0.00002 -0.00074 0.00015 -0.00059 -0.92731 D53 2.21879 0.00002 -0.00089 0.00036 -0.00053 2.21826 D54 1.11014 -0.00000 -0.00023 0.00029 0.00006 1.11019 D55 -0.98988 -0.00001 -0.00028 0.00029 0.00002 -0.98986 D56 -3.08471 -0.00002 -0.00029 0.00018 -0.00011 -3.08481 D57 -1.05361 0.00001 -0.00008 0.00011 0.00003 -1.05358 D58 3.12957 -0.00000 -0.00013 0.00012 -0.00001 3.12955 D59 1.03474 -0.00001 -0.00014 0.00000 -0.00014 1.03460 D60 -3.12324 0.00001 -0.00012 0.00021 0.00009 -3.12315 D61 1.05993 0.00000 -0.00016 0.00021 0.00005 1.05998 D62 -1.03490 -0.00000 -0.00017 0.00010 -0.00007 -1.03497 D63 1.86403 -0.00004 -0.00001 -0.00067 -0.00068 1.86335 D64 -1.27429 -0.00005 -0.00034 -0.00066 -0.00100 -1.27529 D65 -2.26063 0.00002 0.00001 -0.00048 -0.00047 -2.26110 D66 0.88424 0.00000 -0.00033 -0.00047 -0.00079 0.88345 D67 -0.17148 0.00001 0.00019 -0.00052 -0.00034 -0.17182 D68 2.97339 -0.00000 -0.00015 -0.00051 -0.00066 2.97273 D69 0.00890 0.00000 0.00005 0.00000 0.00005 0.00895 D70 -3.14074 0.00000 -0.00003 0.00018 0.00015 -3.14058 D71 -3.13644 0.00000 0.00019 -0.00020 -0.00001 -3.13645 D72 -0.00289 0.00000 0.00012 -0.00002 0.00010 -0.00279 D73 3.13835 -0.00001 0.00001 -0.00028 -0.00027 3.13808 D74 0.00631 -0.00001 -0.00005 -0.00027 -0.00032 0.00600 D75 0.00045 -0.00001 -0.00013 -0.00008 -0.00021 0.00024 D76 -3.13158 -0.00001 -0.00019 -0.00007 -0.00026 -3.13184 D77 3.13674 0.00000 -0.00010 0.00025 0.00015 3.13688 D78 -0.00273 0.00000 -0.00007 0.00020 0.00013 -0.00260 D79 0.00307 0.00000 -0.00003 0.00007 0.00005 0.00312 D80 -3.13640 0.00000 0.00001 0.00003 0.00003 -3.13637 D81 0.00161 0.00001 0.00006 0.00012 0.00018 0.00179 D82 -3.14017 0.00000 0.00003 -0.00004 -0.00001 -3.14017 D83 3.13344 0.00001 0.00012 0.00010 0.00023 3.13367 D84 -0.00833 0.00000 0.00010 -0.00005 0.00004 -0.00829 D85 0.00627 -0.00000 0.00025 -0.00047 -0.00022 0.00605 D86 -3.12473 -0.00001 -0.00002 -0.00025 -0.00027 -3.12500 D87 3.13788 0.00000 0.00012 -0.00008 0.00004 3.13791 D88 0.00687 -0.00000 -0.00015 0.00014 -0.00001 0.00686 D89 -2.95185 -0.00000 0.00000 -0.00001 -0.00000 -2.95186 D90 0.18991 0.00001 0.00006 0.00015 0.00022 0.19013 D91 0.20009 -0.00001 0.00014 -0.00041 -0.00027 0.19982 D92 -2.94133 -0.00000 0.00020 -0.00025 -0.00005 -2.94138 D93 3.14034 0.00000 -0.00001 0.00011 0.00010 3.14045 D94 -0.00081 -0.00000 -0.00005 -0.00003 -0.00008 -0.00089 D95 -0.00338 0.00000 -0.00004 0.00016 0.00011 -0.00327 D96 3.13865 -0.00000 -0.00008 0.00001 -0.00007 3.13858 D97 3.14061 -0.00001 -0.00001 -0.00020 -0.00021 3.14040 D98 -0.00143 0.00000 0.00003 -0.00006 -0.00003 -0.00145 D99 -0.00081 -0.00000 0.00002 -0.00005 -0.00003 -0.00084 D100 3.14034 0.00001 0.00006 0.00010 0.00016 3.14050 D101 -3.13236 0.00000 0.00004 0.00014 0.00018 -3.13218 D102 0.02397 0.00000 0.00004 0.00018 0.00022 0.02420 D103 0.00906 -0.00000 -0.00002 -0.00002 -0.00004 0.00902 D104 -3.11779 -0.00000 -0.00002 0.00002 0.00000 -3.11779 D105 3.13392 -0.00000 -0.00004 -0.00015 -0.00019 3.13373 D106 -0.00561 -0.00000 -0.00003 -0.00015 -0.00019 -0.00579 D107 -0.00751 0.00000 0.00002 0.00001 0.00002 -0.00748 D108 3.13616 0.00000 0.00003 0.00000 0.00003 3.13618 D109 -0.00455 0.00000 0.00001 0.00003 0.00004 -0.00451 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13899 D111 3.12247 0.00000 0.00001 -0.00001 -0.00000 3.12247 D112 -0.01197 -0.00000 0.00000 -0.00004 -0.00004 -0.01201 D113 0.00149 -0.00000 -0.00001 -0.00000 -0.00002 0.00147 D114 -3.13885 0.00000 0.00001 0.00002 0.00003 -3.13882 D115 3.14097 -0.00000 -0.00002 0.00000 -0.00002 3.14095 D116 0.00063 -0.00000 -0.00000 0.00002 0.00002 0.00066 D117 -0.00160 -0.00000 -0.00001 -0.00002 -0.00003 -0.00163 D118 -3.13965 -0.00000 -0.00003 -0.00006 -0.00009 -3.13973 D119 3.13291 0.00000 0.00000 0.00000 0.00001 3.13291 D120 -0.00514 -0.00000 -0.00002 -0.00003 -0.00005 -0.00519 D121 0.00312 0.00000 0.00001 0.00001 0.00002 0.00314 D122 3.14117 0.00000 0.00003 0.00004 0.00007 3.14124 D123 -3.13972 -0.00000 -0.00001 -0.00001 -0.00002 -3.13974 D124 -0.00167 0.00000 0.00001 0.00002 0.00003 -0.00164 Item Value Threshold Converged? Maximum Force 0.000217 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.015427 0.000006 NO RMS Displacement 0.003438 0.000004 NO Predicted change in Energy=-8.471977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741788 -1.576596 2.610537 2 9 0 -3.547553 -0.893295 1.753197 3 9 0 -6.949434 -0.976638 -1.458262 4 8 0 -0.787325 0.284252 -1.242109 5 7 0 -2.175118 2.001887 0.770702 6 7 0 1.561951 -1.049030 0.241725 7 7 0 -1.967929 2.736038 -0.341447 8 7 0 -3.791707 3.475292 0.759635 9 7 0 8.674068 0.824729 -1.716733 10 6 0 -1.503598 -0.190634 -0.130041 11 6 0 -0.871550 -1.552912 0.277287 12 6 0 -1.366182 0.826695 1.028061 13 6 0 -2.977879 -0.401177 -0.488345 14 6 0 -0.777823 -2.496950 -0.923952 15 6 0 0.490774 -1.368763 0.894458 16 6 0 -3.933183 -0.747573 0.464487 17 6 0 -3.428426 -0.257219 -1.801077 18 6 0 2.657920 -0.943207 1.073633 19 6 0 -5.271569 -0.946261 0.175064 20 6 0 -4.763262 -0.448720 -2.145205 21 6 0 -3.272758 2.445982 1.404168 22 6 0 2.400517 -1.190215 2.394412 23 6 0 -5.661232 -0.789731 -1.146660 24 6 0 3.961043 -0.574886 0.489105 25 6 0 -2.960730 3.608497 -0.302129 26 6 0 5.146900 -0.668531 1.228335 27 6 0 4.015284 -0.120788 -0.834347 28 6 0 6.360959 -0.307496 0.666119 29 6 0 5.225677 0.241173 -1.406461 30 6 0 6.402531 0.150289 -0.655902 31 6 0 7.660923 0.523976 -1.244329 32 1 0 -1.530526 -1.985666 1.038025 33 1 0 -0.317756 1.127334 1.098481 34 1 0 -1.689675 0.404845 1.979763 35 1 0 -0.106743 -2.072467 -1.671176 36 1 0 -1.763090 -2.646786 -1.371473 37 1 0 -0.386091 -3.466062 -0.607695 38 1 0 -1.006484 1.226113 -1.352538 39 1 0 -2.702463 0.002898 -2.562502 40 1 0 -5.979878 -1.210187 0.950035 41 1 0 -5.111528 -0.337934 -3.164839 42 1 0 -3.640664 1.995299 2.315487 43 1 0 3.077782 -1.158228 3.234686 44 1 0 -3.081759 4.365708 -1.063053 45 1 0 5.127291 -1.039120 2.247750 46 1 0 3.094663 -0.055458 -1.402587 47 1 0 7.278370 -0.382857 1.238943 48 1 0 5.267073 0.595195 -2.430456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427231 0.000000 3 F 8.721810 4.679018 0.000000 4 O 4.543547 4.239969 6.293500 0.000000 5 N 4.969796 3.351261 6.052601 2.987917 0.000000 6 N 2.561691 5.330650 8.679797 3.081964 4.853205 7 N 5.886900 4.478259 6.312418 2.866404 1.348622 8 N 7.035623 4.486795 5.891519 4.818301 2.187328 9 N 9.349476 12.820298 15.729131 9.488696 11.192761 10 C 3.804394 2.866718 5.660310 1.405439 2.463620 11 C 2.836807 3.126403 6.347038 2.385545 3.818290 12 C 3.567012 2.870987 6.372324 2.404785 1.449720 13 C 4.982028 2.364577 4.128576 2.415884 2.829194 14 C 3.955866 4.172558 6.378527 2.799356 5.006377 15 C 1.746748 4.155910 7.813177 2.988463 4.299253 16 C 5.210390 1.353041 3.584300 3.724722 3.277818 17 C 6.212389 3.612707 3.610067 2.753371 3.645324 18 C 2.536694 6.242771 9.935434 4.328860 5.667769 19 C 6.518383 2.337850 2.341774 4.861172 4.316754 20 C 7.361709 4.107692 2.351581 4.142572 4.605049 21 C 5.809737 3.368695 5.781503 4.225309 1.342875 22 C 1.716794 5.989896 10.114855 5.055757 5.810541 23 C 7.465545 3.589922 1.338467 4.991745 4.860288 24 C 3.983403 7.620914 11.090182 5.126619 6.661196 25 C 7.005530 4.983459 6.186264 4.081404 2.085510 26 C 4.705324 8.713180 12.394919 6.498147 7.807208 27 C 4.970149 8.030483 11.015751 4.836877 6.738176 28 C 6.080005 9.985164 13.495455 7.422228 8.843574 29 C 6.288547 9.393616 12.235975 6.015402 7.912770 30 C 6.759865 10.290627 13.423439 7.214958 8.890426 31 C 8.194317 11.688616 14.688776 8.451649 10.148511 32 H 2.793482 2.402736 6.050963 3.302103 4.048152 33 H 3.274170 3.865641 7.412340 2.531728 2.078960 34 H 3.199374 2.277765 6.433784 3.348019 2.061074 35 H 4.393058 4.995593 6.933151 2.490263 5.180859 36 H 4.824533 4.002825 5.449320 3.091898 5.135060 37 H 3.898616 4.710390 7.070937 3.824699 5.916000 38 H 5.159224 4.538118 6.338922 0.973308 2.544736 39 H 6.412332 4.488051 4.496176 2.343150 3.922282 40 H 6.933421 2.581027 2.606622 5.831076 4.982547 41 H 8.315681 5.190523 2.588097 4.773126 5.439278 42 H 5.661393 2.944285 5.832800 4.870905 2.129373 43 H 2.453867 6.794119 11.072569 6.087815 6.606852 44 H 7.964028 5.983757 6.607250 4.685592 3.126069 45 H 4.433186 8.690154 12.632724 6.993791 8.047023 46 H 4.894389 7.401349 10.086404 3.900126 6.060235 47 H 6.784776 10.850144 14.493374 8.464992 9.760876 48 H 7.113823 9.869963 12.355519 6.177749 8.222676 6 7 8 9 10 6 N 0.000000 7 N 5.208347 0.000000 8 N 7.028469 2.255004 0.000000 9 N 7.611093 10.899387 12.982813 0.000000 10 C 3.205097 2.970808 4.412027 10.350529 0.000000 11 C 2.485376 4.469895 5.834621 10.037337 1.556021 12 C 3.565197 2.425539 3.601429 10.408675 1.547591 13 C 4.643574 3.299044 4.152924 11.780478 1.531736 14 C 2.988280 5.398131 6.898234 10.049891 2.544825 15 C 1.294493 4.941869 6.467046 8.865441 2.532805 16 C 5.507903 4.080110 4.235531 12.890797 2.562524 17 C 5.450126 3.636366 4.541020 12.151053 2.549855 18 C 1.380006 6.077646 7.824284 6.863365 4.396979 19 C 6.834619 4.973947 4.699132 14.184362 3.855084 20 C 6.787203 4.605443 4.977940 13.504336 3.840951 21 C 6.077894 2.198609 1.320685 12.453720 3.526396 22 C 2.314560 6.479483 7.923578 7.766529 4.755432 23 C 7.359975 5.169129 5.031849 14.437185 4.321847 24 C 2.457977 6.841399 8.751129 5.388623 5.513011 25 C 6.514828 1.322265 1.354847 12.046535 4.072621 26 C 3.737651 8.042145 9.863551 4.831581 6.804608 27 C 2.835208 6.648552 8.741949 4.834964 5.564080 28 C 4.874470 8.924610 10.834890 3.508617 7.905617 29 C 4.219482 7.688080 9.821645 3.511155 6.862860 30 C 5.067081 8.766389 10.815816 2.596173 7.930929 31 C 6.471488 9.920847 11.995369 1.157619 9.259630 32 H 3.327882 4.938496 5.917136 10.937127 2.141785 33 H 3.000649 2.717424 4.206668 9.427084 2.156971 34 H 3.963281 3.301499 3.915979 11.011247 2.200111 35 H 2.736998 5.324839 7.089811 9.246538 2.804924 36 H 4.026305 5.484315 6.792404 11.004767 2.764268 37 H 3.218451 6.406179 7.851764 10.085997 3.493623 38 H 3.783492 2.055858 4.156627 9.695713 1.936180 39 H 5.211091 3.597593 4.927532 11.437491 2.718750 40 H 7.576732 5.773764 5.174752 15.032987 4.716264 41 H 7.526331 5.225232 5.628865 13.910121 4.716869 42 H 6.374608 3.225839 2.152642 13.010829 3.914839 43 H 3.356707 7.308436 8.647847 7.730918 5.765992 44 H 7.251612 2.101703 2.149200 12.294930 4.911349 45 H 4.090951 8.443809 10.106578 5.636549 7.095245 46 H 2.457672 5.877780 8.035140 5.657136 4.773012 47 H 5.840863 9.885302 11.732930 3.484574 8.890108 48 H 4.855095 7.828947 10.026621 3.488511 7.193845 11 12 13 14 15 11 C 0.000000 12 C 2.543786 0.000000 13 C 2.519783 2.530755 0.000000 14 C 1.530675 3.899119 3.069570 0.000000 15 C 1.506897 2.878571 3.857450 2.487721 0.000000 16 C 3.171310 3.063565 1.393013 3.865795 4.488000 17 C 3.540626 3.664934 1.395343 3.579307 4.884830 18 C 3.669205 4.396365 5.873313 4.267176 2.215790 19 C 4.442819 4.372988 2.449132 4.879163 5.822425 20 C 4.715202 4.820420 2.436193 4.644397 6.139293 21 C 4.798626 2.529541 3.431453 6.006448 5.382960 22 C 3.914102 4.485851 6.153049 4.777127 2.434925 23 C 5.054812 5.078356 2.790114 5.178019 6.507582 24 C 4.935115 5.534819 7.009581 5.305460 3.582921 25 C 5.598262 3.471370 4.014032 6.513695 6.173963 26 C 6.156977 6.685510 8.308459 6.563368 4.720308 27 C 5.212280 5.772908 7.007329 5.350519 4.119270 28 C 7.349248 7.818318 9.410391 7.634412 5.969715 29 C 6.574947 7.051407 8.279727 6.616052 5.505037 30 C 7.528877 7.977854 9.398100 7.657494 6.297619 31 C 8.912457 9.313647 10.705677 8.968895 7.718025 32 H 1.095558 2.817176 2.633485 2.162713 2.118214 33 H 2.857406 1.092950 3.454072 4.175803 2.631700 34 H 2.720398 1.090111 2.898396 4.205169 3.012960 35 H 2.156705 4.156585 3.526432 1.090357 2.726665 36 H 2.170211 4.240327 2.701554 1.092463 3.442047 37 H 2.163101 4.697236 4.015610 1.092085 2.724705 38 H 3.224518 2.440526 2.698388 3.754619 3.744883 39 H 3.719837 3.918728 2.131022 3.555042 4.901916 40 H 5.163823 5.043924 3.425703 5.677056 6.472834 41 H 5.594802 5.741462 3.423460 5.335159 6.994732 42 H 4.940855 2.862931 3.747513 6.234591 5.514074 43 H 4.949668 5.343962 7.148784 5.826846 3.494797 44 H 6.458451 4.454276 4.802527 7.240410 7.034130 45 H 6.335046 6.865428 8.578285 6.859689 4.841215 46 H 4.560174 5.156101 6.150701 4.602838 3.712334 47 H 8.289452 8.731310 10.400698 8.605217 6.867470 48 H 7.044780 7.484316 8.528996 6.954975 6.142085 16 17 18 19 20 16 C 0.000000 17 C 2.372343 0.000000 18 C 6.622082 6.765955 0.000000 19 C 1.383662 2.788744 7.980241 0.000000 20 C 2.754785 1.391719 8.104281 2.426845 0.000000 21 C 3.393812 4.195847 6.838772 4.124713 4.816529 22 C 6.635985 7.242181 1.368111 7.990364 8.513381 23 C 2.362991 2.386892 8.611710 1.386829 1.385544 24 C 7.896153 7.742745 1.474945 9.245414 9.114220 25 C 4.528654 4.172450 7.360704 5.129669 4.806979 26 C 9.112497 9.103995 2.508864 10.475257 10.470931 27 C 8.078240 7.507463 2.481773 9.377951 8.881934 28 C 10.305517 10.095625 3.779245 11.660397 11.474832 29 C 9.400148 8.677420 3.761250 10.681920 10.039950 30 C 10.434961 9.905817 4.267216 11.754895 11.280592 31 C 11.788137 11.130764 5.705752 13.092961 12.494722 32 H 2.763074 3.827539 4.316372 3.977496 4.790171 33 H 4.121715 4.472214 3.625246 5.449106 5.724331 34 H 2.942356 4.213827 4.641109 4.232304 5.214487 35 H 4.577995 3.787555 4.056176 5.599319 4.954233 36 H 3.418635 2.944136 5.331609 4.194401 3.798841 37 H 4.595825 4.580025 4.296238 5.552477 5.534249 38 H 3.970212 2.875285 4.901032 5.024314 4.188885 39 H 3.352692 1.083721 6.546014 3.872400 2.150578 40 H 2.153771 3.871263 8.642807 1.082561 3.411818 41 H 3.837748 2.167762 8.871038 3.398622 1.083151 42 H 3.321915 4.697338 7.060395 3.986733 5.208765 43 H 7.549587 8.276562 2.211938 8.894823 9.535649 44 H 5.404067 4.694285 8.105178 5.877518 5.213177 45 H 9.238897 9.497614 2.735972 10.603818 10.838342 46 H 7.304492 6.538363 2.666553 8.560161 7.902728 47 H 11.244186 11.130723 4.657240 12.607547 12.508305 48 H 9.737989 8.759819 4.631737 10.964844 10.088545 21 22 23 24 25 21 C 0.000000 22 C 6.810915 0.000000 23 C 4.762496 8.814271 0.000000 24 C 7.892456 2.538517 9.762687 0.000000 25 C 2.088122 7.683875 5.229756 8.126357 0.000000 26 C 8.978961 3.028945 11.066662 1.400531 9.293490 27 C 8.044552 3.765108 9.704638 1.400241 7.928152 28 C 10.046634 4.410362 12.167654 2.421245 10.157086 29 C 9.218689 4.947428 10.938696 2.420418 8.920521 30 C 10.155063 5.207446 12.110279 2.792451 9.987743 31 C 11.412889 6.621991 13.387128 4.231005 11.100519 32 H 4.775870 4.233866 4.823468 5.696397 5.927575 33 H 3.250279 3.799932 6.104796 4.645107 3.886282 34 H 2.646451 4.409741 5.193727 5.925583 4.133521 35 H 6.316468 4.857338 5.724760 4.843186 6.503297 36 H 5.993294 5.799923 4.323739 6.365549 6.458050 37 H 6.879876 4.685863 5.939726 5.334739 7.534687 38 H 3.771406 5.611233 5.076681 5.595674 3.255486 39 H 4.693439 7.213523 3.374490 7.351765 4.263371 40 H 4.571904 8.503978 2.162047 9.971859 5.822618 41 H 5.657481 9.384161 2.139940 9.783608 5.328729 42 H 1.081190 6.830051 4.881142 8.229670 3.149069 43 H 7.527980 1.079709 9.782758 2.942558 8.467252 44 H 3.131934 8.536843 5.765346 8.741837 1.080288 45 H 9.133367 2.734893 11.312668 2.160666 9.670487 46 H 7.394533 4.023272 8.790356 2.144509 7.162636 47 H 10.925014 5.077440 13.163965 3.406434 11.097071 48 H 9.542456 5.889328 11.090266 3.405677 9.017012 26 27 28 29 30 26 C 0.000000 27 C 2.415623 0.000000 28 C 1.385775 2.790779 0.000000 29 C 2.788534 1.386860 2.426003 0.000000 30 C 2.407785 2.409206 1.399655 1.398779 0.000000 31 C 3.722426 3.724848 2.455822 2.456967 1.438554 32 H 6.808750 6.143253 8.076515 7.522008 8.388390 33 H 5.753647 4.906004 6.844773 6.147331 7.013896 34 H 6.961000 6.382950 8.188149 7.701649 8.514418 35 H 6.162708 4.636857 7.099946 5.818738 6.952847 36 H 7.643327 6.329200 8.696219 7.562037 8.661006 37 H 6.466156 5.533022 7.557898 6.773003 7.691925 38 H 6.936477 5.225019 7.791415 6.309743 7.519056 39 H 8.742640 6.937574 9.626315 8.015523 9.303642 40 H 11.143430 10.211468 12.377064 11.542270 12.560016 41 H 11.164435 9.422157 12.095252 10.501670 11.794349 42 H 9.246576 8.544754 10.394986 9.774552 10.634800 43 H 2.923438 4.302583 4.254472 5.302077 5.282314 44 H 9.914879 8.399343 10.676787 9.281337 10.386880 45 H 1.084862 3.402825 2.135126 3.873253 3.387052 46 H 3.392534 1.083839 3.874501 2.151564 3.397332 47 H 2.150556 3.874912 1.084182 3.406043 2.154479 48 H 3.872750 2.151085 3.405908 1.084255 2.153195 31 32 33 34 35 31 C 0.000000 32 H 9.797458 0.000000 33 H 8.337393 3.341442 0.000000 34 H 9.891544 2.574245 1.783482 0.000000 35 H 8.201241 3.061775 4.237246 4.687441 0.000000 36 H 9.943939 2.509352 4.736417 4.533059 1.778524 37 H 9.004451 2.491926 4.900509 4.835099 1.775144 38 H 8.696474 4.037937 2.547862 3.499351 3.433903 39 H 10.459870 4.276870 4.511539 4.671132 3.440837 40 H 13.924583 4.517283 6.127452 4.698353 6.489067 41 H 12.944758 5.762175 6.580513 6.223161 5.503408 42 H 11.939973 4.683233 3.643649 2.539412 6.702895 43 H 6.625448 5.171699 4.617017 5.171718 5.919841 44 H 11.410389 6.867372 4.774830 5.185080 7.118330 45 H 4.588809 6.832709 5.971841 6.973369 6.619736 46 H 4.605597 5.574465 4.393056 5.877248 3.793345 47 H 2.671204 8.955781 7.746067 9.033002 8.115632 48 H 2.672544 8.055963 6.627736 8.239089 6.047381 36 37 38 39 40 36 H 0.000000 37 H 1.775019 0.000000 38 H 3.946157 4.791261 0.000000 39 H 3.053162 4.606574 2.415908 0.000000 40 H 5.023398 6.229442 5.997670 4.954891 0.000000 41 H 4.445110 6.217228 4.752058 2.506505 4.295003 42 H 6.218353 6.997406 4.580934 5.352071 4.196609 43 H 6.845914 5.664663 6.588546 8.268424 9.341496 44 H 7.142064 8.295214 3.774602 4.628858 6.598653 45 H 7.947371 6.666408 7.464352 9.248209 11.184031 46 H 5.505789 4.937582 4.297015 5.912315 9.445397 47 H 9.679238 8.465234 8.828554 10.687227 13.287178 48 H 7.813774 7.195452 6.396677 7.992606 11.881962 41 42 43 44 45 41 H 0.000000 42 H 6.135258 0.000000 43 H 10.425526 7.478447 0.000000 44 H 5.537301 4.164823 9.323324 0.000000 45 H 11.602637 9.278433 2.277876 10.371214 0.000000 46 H 8.398029 7.962054 4.766622 7.603300 4.292333 47 H 13.149330 11.226748 4.714778 11.626707 2.464855 48 H 10.446310 10.189801 6.321496 9.262264 4.957432 46 47 48 46 H 0.000000 47 H 4.958657 0.000000 48 H 2.489825 4.297254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890690 0.0620510 0.0600066 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6627768832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000167 -0.000134 0.000511 Rot= 1.000000 0.000035 -0.000013 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 846. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3682 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193037 A.U. after 8 cycles NFock= 8 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 0.000003974 -0.000006528 -0.000008247 2 9 -0.000014571 0.000002105 0.000002781 3 9 0.000011535 0.000003363 0.000002552 4 8 0.000023874 0.000006017 0.000021197 5 7 -0.000000926 0.000003697 -0.000020841 6 7 -0.000014382 0.000006770 -0.000003199 7 7 0.000007234 -0.000004840 -0.000021314 8 7 0.000014385 -0.000012768 0.000015284 9 7 0.000005524 0.000003685 -0.000003247 10 6 -0.000025573 0.000017964 -0.000001044 11 6 0.000005661 -0.000029829 0.000008900 12 6 0.000010078 0.000021262 0.000013446 13 6 0.000009160 -0.000001942 -0.000034199 14 6 -0.000003292 -0.000003202 -0.000016451 15 6 -0.000012839 -0.000013046 0.000014770 16 6 -0.000031479 -0.000013477 0.000016378 17 6 -0.000007120 0.000006131 -0.000012179 18 6 0.000001447 -0.000013467 0.000009600 19 6 0.000027428 0.000000288 0.000023885 20 6 0.000003986 0.000003101 0.000000775 21 6 -0.000022639 -0.000022215 0.000029006 22 6 0.000008430 0.000009628 -0.000003443 23 6 -0.000017566 0.000001996 -0.000021943 24 6 0.000010470 -0.000008219 0.000016447 25 6 0.000005993 0.000002700 0.000001553 26 6 0.000022363 -0.000000700 0.000012731 27 6 0.000009407 0.000021374 -0.000052813 28 6 -0.000008194 -0.000013935 0.000032197 29 6 -0.000017879 -0.000000719 -0.000004099 30 6 0.000005288 0.000009121 -0.000023094 31 6 -0.000021423 -0.000002587 0.000015893 32 1 0.000018660 0.000008382 -0.000013309 33 1 0.000000676 0.000004437 0.000008154 34 1 -0.000001573 0.000001548 -0.000009860 35 1 0.000000171 -0.000001009 -0.000002648 36 1 0.000003498 0.000004080 -0.000001641 37 1 -0.000004258 0.000004973 -0.000002392 38 1 -0.000015902 0.000000439 0.000004540 39 1 -0.000001823 0.000003694 0.000001211 40 1 -0.000006814 -0.000003097 0.000000154 41 1 -0.000002522 0.000003041 -0.000006199 42 1 0.000000172 0.000002336 0.000005193 43 1 0.000006828 -0.000004737 0.000001867 44 1 0.000004105 -0.000001991 0.000001229 45 1 0.000000690 -0.000000144 -0.000000013 46 1 0.000012649 0.000003996 0.000001999 47 1 0.000001015 -0.000003036 0.000006722 48 1 -0.000003924 0.000005361 -0.000006288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052813 RMS 0.000012802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048411 RMS 0.000010147 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= -6.88D-07 DEPred=-8.47D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.02D-02 DXMaxT set to 1.62D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00345 0.00478 0.00669 0.00727 0.00912 Eigenvalues --- 0.00996 0.01099 0.01269 0.01494 0.01517 Eigenvalues --- 0.01576 0.01579 0.01701 0.01745 0.01786 Eigenvalues --- 0.01999 0.02092 0.02102 0.02149 0.02155 Eigenvalues --- 0.02178 0.02184 0.02186 0.02194 0.02205 Eigenvalues --- 0.02208 0.02215 0.02236 0.02239 0.02270 Eigenvalues --- 0.02275 0.02286 0.02361 0.02400 0.02493 Eigenvalues --- 0.02555 0.02578 0.02688 0.03970 0.04875 Eigenvalues --- 0.05072 0.05459 0.05648 0.05737 0.05805 Eigenvalues --- 0.06059 0.06548 0.07423 0.09181 0.12543 Eigenvalues --- 0.14158 0.15866 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16023 0.16053 0.16255 0.16780 Eigenvalues --- 0.17395 0.18896 0.19839 0.21814 0.22228 Eigenvalues --- 0.22474 0.22595 0.23228 0.23613 0.23834 Eigenvalues --- 0.24219 0.24424 0.24622 0.24906 0.24985 Eigenvalues --- 0.25000 0.25000 0.25174 0.25592 0.26801 Eigenvalues --- 0.27417 0.28104 0.28979 0.29299 0.29658 Eigenvalues --- 0.30269 0.31785 0.32806 0.33888 0.34389 Eigenvalues --- 0.34457 0.34568 0.34584 0.34827 0.35212 Eigenvalues --- 0.35356 0.35460 0.35481 0.35513 0.35545 Eigenvalues --- 0.35618 0.35704 0.35823 0.35981 0.36057 Eigenvalues --- 0.36558 0.38883 0.39785 0.41901 0.42459 Eigenvalues --- 0.42963 0.43672 0.44921 0.45701 0.46264 Eigenvalues --- 0.46638 0.47014 0.47252 0.47424 0.47619 Eigenvalues --- 0.48022 0.48121 0.48932 0.49370 0.52380 Eigenvalues --- 0.52833 0.53623 0.54844 0.56651 0.60342 Eigenvalues --- 0.62344 0.65660 1.29431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.71547993D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91264 0.17992 -0.04846 -0.04469 0.01242 RFO-DIIS coefs: -0.00037 -0.01146 Iteration 1 RMS(Cart)= 0.00129558 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00005 0.00005 0.00000 3.30088 R2 3.24427 0.00001 -0.00002 0.00007 0.00005 3.24432 R3 2.55688 -0.00000 -0.00003 0.00004 0.00001 2.55689 R4 2.52934 -0.00001 0.00005 -0.00009 -0.00005 2.52929 R5 2.65589 -0.00001 0.00003 -0.00006 -0.00002 2.65587 R6 1.83928 0.00000 0.00000 0.00001 0.00001 1.83929 R7 2.54853 0.00001 -0.00001 0.00004 0.00003 2.54856 R8 2.73957 -0.00003 0.00005 -0.00011 -0.00007 2.73950 R9 2.53767 0.00001 -0.00003 0.00004 0.00002 2.53768 R10 2.44624 0.00001 0.00003 -0.00004 -0.00001 2.44623 R11 2.60783 0.00002 -0.00001 0.00002 0.00002 2.60785 R12 2.49872 -0.00001 0.00001 -0.00002 -0.00001 2.49871 R13 2.49573 -0.00001 0.00004 -0.00006 -0.00003 2.49571 R14 2.56029 0.00002 -0.00000 0.00001 0.00001 2.56030 R15 2.18758 0.00001 0.00000 -0.00000 -0.00000 2.18758 R16 2.94045 0.00003 -0.00004 0.00017 0.00013 2.94058 R17 2.92452 0.00000 0.00001 -0.00001 0.00000 2.92452 R18 2.89456 0.00003 -0.00003 0.00012 0.00009 2.89465 R19 2.89256 0.00001 -0.00003 0.00008 0.00005 2.89260 R20 2.84762 0.00001 0.00000 0.00003 0.00004 2.84766 R21 2.07030 -0.00002 -0.00000 -0.00004 -0.00004 2.07026 R22 2.06538 0.00000 -0.00001 0.00002 0.00001 2.06539 R23 2.06001 -0.00001 0.00001 -0.00003 -0.00002 2.05999 R24 2.63241 0.00004 -0.00000 0.00008 0.00008 2.63249 R25 2.63682 0.00002 -0.00001 0.00004 0.00002 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06047 R27 2.06446 -0.00000 0.00001 -0.00002 -0.00001 2.06444 R28 2.06374 -0.00001 0.00000 -0.00001 -0.00001 2.06373 R29 2.61474 -0.00002 0.00001 -0.00004 -0.00003 2.61471 R30 2.62997 -0.00000 0.00002 -0.00002 -0.00000 2.62997 R31 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R32 2.58536 -0.00001 0.00001 -0.00002 -0.00001 2.58534 R33 2.78724 0.00002 -0.00001 0.00005 0.00005 2.78729 R34 2.62073 0.00002 -0.00001 0.00005 0.00004 2.62077 R35 2.04574 0.00001 -0.00000 0.00002 0.00001 2.04576 R36 2.61830 0.00000 -0.00001 0.00001 -0.00000 2.61830 R37 2.04686 0.00001 -0.00001 0.00002 0.00001 2.04687 R38 2.04315 0.00000 -0.00000 0.00001 0.00001 2.04316 R39 2.04035 0.00001 -0.00000 0.00002 0.00001 2.04037 R40 2.64662 0.00001 0.00001 0.00001 0.00002 2.64664 R41 2.64607 0.00005 -0.00002 0.00011 0.00009 2.64616 R42 2.04145 0.00000 -0.00000 0.00001 0.00001 2.04145 R43 2.61874 -0.00002 0.00001 -0.00006 -0.00005 2.61869 R44 2.05009 -0.00000 -0.00001 0.00002 0.00001 2.05010 R45 2.62079 -0.00002 0.00002 -0.00006 -0.00004 2.62075 R46 2.04816 -0.00001 0.00000 -0.00003 -0.00002 2.04814 R47 2.64497 0.00003 -0.00001 0.00007 0.00006 2.64503 R48 2.04881 0.00000 -0.00001 0.00002 0.00001 2.04882 R49 2.64331 0.00001 -0.00000 0.00002 0.00001 2.64332 R50 2.04895 0.00001 -0.00001 0.00003 0.00002 2.04897 R51 2.71847 -0.00002 0.00001 -0.00004 -0.00004 2.71844 A1 1.55918 0.00001 0.00001 0.00002 0.00003 1.55921 A2 1.87758 -0.00002 -0.00003 -0.00006 -0.00009 1.87749 A3 2.09666 -0.00001 0.00003 -0.00006 -0.00003 2.09663 A4 1.91193 0.00002 -0.00000 0.00008 0.00007 1.91201 A5 2.26586 -0.00001 -0.00003 -0.00002 -0.00005 2.26581 A6 1.95211 0.00001 -0.00003 0.00009 0.00006 1.95217 A7 1.79191 -0.00002 -0.00001 -0.00001 -0.00002 1.79189 A8 1.79064 0.00001 -0.00004 0.00016 0.00012 1.79076 A9 1.87123 -0.00001 -0.00004 0.00001 -0.00003 1.87120 A10 1.90154 -0.00002 0.00001 -0.00021 -0.00019 1.90135 A11 1.93037 0.00000 0.00004 -0.00009 -0.00006 1.93032 A12 1.92149 0.00002 0.00006 0.00003 0.00009 1.92159 A13 1.90906 -0.00000 -0.00003 0.00014 0.00011 1.90917 A14 1.92929 0.00000 -0.00004 0.00011 0.00008 1.92937 A15 1.93841 -0.00001 -0.00004 0.00001 -0.00003 1.93838 A16 1.94706 0.00001 0.00005 -0.00003 0.00002 1.94708 A17 1.85800 0.00000 0.00002 -0.00001 0.00001 1.85801 A18 1.91923 0.00000 0.00001 -0.00002 -0.00001 1.91922 A19 1.91575 0.00000 -0.00006 0.00009 0.00003 1.91577 A20 1.88354 -0.00000 0.00002 -0.00003 -0.00001 1.88353 A21 1.92889 -0.00004 0.00002 -0.00017 -0.00015 1.92874 A22 1.90045 0.00001 0.00001 0.00002 0.00003 1.90048 A23 1.87874 0.00001 -0.00005 0.00005 0.00000 1.87874 A24 1.89042 0.00001 0.00002 0.00001 0.00003 1.89045 A25 1.95258 0.00001 -0.00000 0.00006 0.00006 1.95264 A26 1.91225 -0.00001 -0.00000 0.00004 0.00004 1.91229 A27 2.13440 0.00002 -0.00006 0.00012 0.00006 2.13446 A28 2.11376 -0.00001 0.00005 -0.00009 -0.00004 2.11371 A29 2.03502 -0.00001 0.00001 -0.00003 -0.00001 2.03501 A30 1.91282 0.00001 0.00005 -0.00006 -0.00001 1.91280 A31 1.92927 -0.00000 -0.00003 0.00004 0.00001 1.92928 A32 1.91984 -0.00000 -0.00000 -0.00001 -0.00002 1.91982 A33 1.90471 -0.00000 -0.00002 0.00004 0.00002 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00001 1.89987 A35 1.89697 0.00000 0.00000 -0.00001 -0.00001 1.89697 A36 1.98872 -0.00001 0.00002 -0.00007 -0.00005 1.98866 A37 2.11501 0.00003 -0.00002 0.00013 0.00011 2.11513 A38 2.17945 -0.00001 0.00000 -0.00006 -0.00006 2.17939 A39 2.07466 0.00002 -0.00003 0.00009 0.00006 2.07472 A40 2.04817 -0.00002 0.00003 -0.00008 -0.00005 2.04812 A41 2.16033 -0.00000 -0.00000 -0.00001 -0.00001 2.16032 A42 2.12719 0.00000 -0.00001 0.00002 0.00001 2.12720 A43 2.05948 -0.00000 0.00005 -0.00009 -0.00004 2.05945 A44 2.09647 -0.00000 -0.00005 0.00007 0.00002 2.09649 A45 2.00282 -0.00000 0.00001 -0.00003 -0.00002 2.00280 A46 2.07362 0.00002 0.00001 0.00005 0.00006 2.07369 A47 2.20670 -0.00002 -0.00002 -0.00003 -0.00004 2.20666 A48 2.04308 0.00000 -0.00002 0.00004 0.00002 2.04310 A49 2.11548 0.00000 -0.00000 0.00003 0.00002 2.11550 A50 2.12462 -0.00001 0.00002 -0.00006 -0.00004 2.12458 A51 2.06835 0.00000 -0.00002 0.00002 0.00000 2.06835 A52 2.12596 0.00000 -0.00002 0.00004 0.00002 2.12598 A53 2.08888 -0.00000 0.00003 -0.00005 -0.00002 2.08886 A54 1.92699 -0.00002 0.00003 -0.00015 -0.00012 1.92687 A55 2.13873 0.00002 0.00000 0.00008 0.00008 2.13882 A56 2.21745 0.00001 -0.00003 0.00006 0.00003 2.21748 A57 1.92192 -0.00000 -0.00001 -0.00001 -0.00002 1.92189 A58 2.11151 0.00000 -0.00003 0.00007 0.00005 2.11155 A59 2.24971 -0.00000 0.00003 -0.00006 -0.00002 2.24969 A60 2.06751 -0.00000 -0.00001 0.00001 -0.00001 2.06750 A61 2.08329 -0.00000 -0.00001 0.00003 0.00001 2.08330 A62 2.13239 0.00000 0.00003 -0.00003 -0.00001 2.13238 A63 2.12023 -0.00003 -0.00000 -0.00007 -0.00007 2.12016 A64 2.08263 0.00002 0.00001 0.00003 0.00004 2.08268 A65 2.08032 0.00001 -0.00001 0.00004 0.00003 2.08035 A66 2.00308 0.00000 0.00003 -0.00008 -0.00006 2.00302 A67 2.12429 -0.00001 -0.00001 0.00000 -0.00001 2.12429 A68 2.15580 0.00001 -0.00002 0.00008 0.00007 2.15587 A69 2.10626 -0.00000 0.00001 -0.00002 -0.00002 2.10624 A70 2.09846 0.00000 0.00001 -0.00001 0.00000 2.09846 A71 2.07837 0.00000 -0.00002 0.00003 0.00002 2.07839 A72 2.10406 -0.00000 0.00002 -0.00004 -0.00002 2.10404 A73 2.07393 0.00001 0.00003 -0.00002 0.00001 2.07395 A74 2.10519 -0.00000 -0.00005 0.00006 0.00001 2.10520 A75 2.08798 -0.00000 -0.00001 0.00000 -0.00000 2.08798 A76 2.10466 -0.00000 -0.00001 0.00000 -0.00001 2.10465 A77 2.09052 0.00001 0.00002 -0.00001 0.00001 2.09054 A78 2.08976 -0.00001 -0.00002 0.00001 -0.00001 2.08975 A79 2.10381 -0.00000 -0.00001 0.00000 -0.00001 2.10381 A80 2.08961 0.00001 0.00002 -0.00001 0.00001 2.08963 A81 2.09796 0.00002 0.00001 0.00001 0.00003 2.09798 A82 2.09128 -0.00001 0.00000 -0.00002 -0.00002 2.09126 A83 2.09395 -0.00001 -0.00001 0.00000 -0.00001 2.09394 A84 3.14058 0.00000 0.00002 0.00018 0.00020 3.14078 A85 3.14123 0.00000 0.00001 0.00009 0.00010 3.14133 D1 0.00648 0.00000 -0.00006 0.00017 0.00011 0.00659 D2 -3.13246 0.00000 0.00001 -0.00001 0.00000 -3.13245 D3 -0.00676 -0.00000 0.00006 -0.00021 -0.00016 -0.00691 D4 3.12527 0.00000 0.00000 0.00004 0.00005 3.12531 D5 -2.87732 -0.00001 -0.00024 -0.00015 -0.00038 -2.87770 D6 -0.79827 -0.00000 -0.00018 -0.00022 -0.00039 -0.79866 D7 1.32571 -0.00001 -0.00020 -0.00027 -0.00046 1.32525 D8 3.02875 0.00000 -0.00010 0.00024 0.00015 3.02890 D9 0.01534 0.00000 -0.00010 0.00031 0.00020 0.01555 D10 -1.02346 0.00001 0.00003 0.00051 0.00054 -1.02292 D11 1.05099 0.00000 0.00007 0.00043 0.00050 1.05149 D12 3.12267 0.00001 0.00005 0.00051 0.00056 3.12324 D13 1.96062 0.00001 0.00004 0.00044 0.00048 1.96111 D14 -2.24811 0.00000 0.00008 0.00036 0.00044 -2.24767 D15 -0.17643 0.00001 0.00006 0.00044 0.00050 -0.17592 D16 -0.02134 -0.00001 0.00011 -0.00037 -0.00026 -0.02160 D17 3.12514 0.00000 0.00005 0.00000 0.00005 3.12518 D18 -3.01847 -0.00000 0.00010 -0.00030 -0.00019 -3.01867 D19 0.12801 0.00000 0.00003 0.00008 0.00011 0.12811 D20 -0.00422 0.00000 0.00004 -0.00007 -0.00003 -0.00425 D21 3.13461 0.00000 -0.00003 0.00011 0.00008 3.13469 D22 -0.00123 -0.00000 0.00000 -0.00010 -0.00010 -0.00133 D23 -3.13389 -0.00000 -0.00002 -0.00006 -0.00007 -3.13396 D24 -0.00489 -0.00000 0.00006 -0.00015 -0.00009 -0.00498 D25 3.13108 -0.00000 0.00003 -0.00006 -0.00003 3.13105 D26 0.01692 0.00000 -0.00007 0.00026 0.00018 0.01711 D27 -3.12983 -0.00000 0.00000 -0.00014 -0.00014 -3.12997 D28 -0.00736 -0.00000 0.00001 -0.00006 -0.00006 -0.00741 D29 3.13998 -0.00000 0.00004 -0.00016 -0.00012 3.13986 D30 -0.90566 -0.00001 -0.00098 -0.00005 -0.00103 -0.90669 D31 1.24218 -0.00001 -0.00096 -0.00010 -0.00106 1.24112 D32 -2.99037 -0.00001 -0.00090 -0.00016 -0.00105 -2.99142 D33 -2.97182 0.00000 -0.00101 0.00017 -0.00083 -2.97265 D34 -0.82398 0.00000 -0.00099 0.00013 -0.00086 -0.82484 D35 1.22666 0.00001 -0.00092 0.00007 -0.00085 1.22580 D36 1.18816 -0.00001 -0.00098 -0.00008 -0.00106 1.18710 D37 -2.94719 -0.00001 -0.00096 -0.00013 -0.00108 -2.94827 D38 -0.89655 -0.00001 -0.00089 -0.00018 -0.00108 -0.89763 D39 1.29195 -0.00000 0.00020 -0.00003 0.00017 1.29212 D40 -0.78858 0.00000 0.00016 0.00005 0.00021 -0.78837 D41 -2.89802 -0.00000 0.00015 -0.00004 0.00011 -2.89791 D42 -2.94381 -0.00001 0.00020 -0.00012 0.00007 -2.94374 D43 1.25884 -0.00000 0.00016 -0.00005 0.00011 1.25895 D44 -0.85060 -0.00001 0.00015 -0.00014 0.00001 -0.85059 D45 -0.83269 0.00001 0.00017 0.00015 0.00032 -0.83237 D46 -2.91322 0.00001 0.00013 0.00022 0.00036 -2.91286 D47 1.26053 0.00000 0.00013 0.00013 0.00026 1.26079 D48 -3.03485 0.00001 0.00031 0.00020 0.00051 -3.03435 D49 0.11071 0.00001 0.00031 -0.00000 0.00031 0.11102 D50 1.19119 0.00001 0.00035 0.00016 0.00051 1.19171 D51 -1.94643 0.00001 0.00035 -0.00004 0.00031 -1.94611 D52 -0.92731 -0.00001 0.00032 -0.00005 0.00028 -0.92703 D53 2.21826 -0.00001 0.00032 -0.00024 0.00008 2.21834 D54 1.11019 0.00000 0.00007 0.00016 0.00023 1.11043 D55 -0.98986 0.00000 0.00008 0.00013 0.00021 -0.98965 D56 -3.08481 0.00000 0.00010 0.00012 0.00022 -3.08459 D57 -1.05358 -0.00000 0.00003 0.00021 0.00024 -1.05334 D58 3.12955 -0.00000 0.00004 0.00018 0.00022 3.12978 D59 1.03460 0.00000 0.00006 0.00017 0.00023 1.03483 D60 -3.12315 0.00000 0.00004 0.00021 0.00024 -3.12291 D61 1.05998 -0.00000 0.00005 0.00017 0.00022 1.06021 D62 -1.03497 0.00000 0.00006 0.00017 0.00023 -1.03474 D63 1.86335 0.00001 0.00007 -0.00006 0.00002 1.86337 D64 -1.27529 0.00001 0.00015 -0.00025 -0.00010 -1.27539 D65 -2.26110 -0.00000 0.00007 -0.00009 -0.00002 -2.26112 D66 0.88345 -0.00000 0.00015 -0.00029 -0.00014 0.88331 D67 -0.17182 -0.00000 0.00001 -0.00001 0.00000 -0.17182 D68 2.97273 -0.00000 0.00009 -0.00021 -0.00012 2.97261 D69 0.00895 0.00000 -0.00000 0.00005 0.00004 0.00899 D70 -3.14058 -0.00000 -0.00002 -0.00008 -0.00010 -3.14068 D71 -3.13645 0.00001 -0.00001 0.00024 0.00023 -3.13622 D72 -0.00279 0.00000 -0.00002 0.00011 0.00009 -0.00270 D73 3.13808 0.00000 0.00003 0.00004 0.00006 3.13814 D74 0.00600 0.00000 0.00004 0.00001 0.00006 0.00605 D75 0.00024 -0.00000 0.00003 -0.00015 -0.00012 0.00012 D76 -3.13184 -0.00000 0.00005 -0.00017 -0.00013 -3.13197 D77 3.13688 -0.00000 -0.00001 -0.00014 -0.00015 3.13673 D78 -0.00260 -0.00000 -0.00001 -0.00009 -0.00011 -0.00271 D79 0.00312 -0.00000 -0.00000 -0.00001 -0.00001 0.00310 D80 -3.13637 0.00000 -0.00000 0.00003 0.00003 -3.13633 D81 0.00179 0.00000 -0.00002 0.00010 0.00008 0.00187 D82 -3.14017 0.00000 -0.00000 0.00003 0.00003 -3.14015 D83 3.13367 0.00000 -0.00004 0.00012 0.00009 3.13376 D84 -0.00829 0.00000 -0.00002 0.00005 0.00003 -0.00826 D85 0.00605 0.00000 -0.00005 0.00023 0.00018 0.00623 D86 -3.12500 -0.00000 0.00001 -0.00006 -0.00005 -3.12504 D87 3.13791 0.00000 -0.00003 0.00018 0.00015 3.13806 D88 0.00686 -0.00000 0.00003 -0.00011 -0.00008 0.00679 D89 -2.95186 -0.00000 0.00001 -0.00021 -0.00020 -2.95206 D90 0.19013 -0.00000 -0.00002 -0.00008 -0.00010 0.19002 D91 0.19982 -0.00000 -0.00001 -0.00016 -0.00017 0.19965 D92 -2.94138 -0.00000 -0.00004 -0.00003 -0.00007 -2.94145 D93 3.14045 0.00000 -0.00000 0.00004 0.00004 3.14049 D94 -0.00089 -0.00000 0.00001 -0.00005 -0.00004 -0.00093 D95 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D96 3.13858 -0.00000 0.00001 -0.00009 -0.00008 3.13850 D97 3.14040 -0.00000 0.00001 -0.00009 -0.00007 3.14032 D98 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D99 -0.00084 -0.00000 -0.00001 -0.00002 -0.00002 -0.00086 D100 3.14050 0.00000 -0.00002 0.00007 0.00005 3.14055 D101 -3.13218 0.00000 -0.00002 0.00007 0.00005 -3.13212 D102 0.02420 -0.00000 -0.00003 0.00006 0.00003 0.02422 D103 0.00902 -0.00000 0.00000 -0.00005 -0.00005 0.00898 D104 -3.11779 -0.00000 -0.00000 -0.00007 -0.00007 -3.11786 D105 3.13373 -0.00000 0.00002 -0.00008 -0.00005 3.13368 D106 -0.00579 -0.00000 0.00002 -0.00006 -0.00004 -0.00583 D107 -0.00748 0.00000 -0.00000 0.00005 0.00004 -0.00744 D108 3.13618 0.00000 -0.00000 0.00006 0.00005 3.13624 D109 -0.00451 0.00000 -0.00001 0.00004 0.00003 -0.00448 D110 -3.13899 -0.00000 -0.00000 -0.00001 -0.00001 -3.13900 D111 3.12247 0.00000 -0.00000 0.00005 0.00005 3.12253 D112 -0.01201 0.00000 0.00000 0.00001 0.00002 -0.01199 D113 0.00147 -0.00000 0.00000 -0.00003 -0.00003 0.00144 D114 -3.13882 0.00000 -0.00000 0.00001 0.00001 -3.13881 D115 3.14095 -0.00000 0.00000 -0.00004 -0.00004 3.14091 D116 0.00066 -0.00000 -0.00000 0.00000 0.00000 0.00066 D117 -0.00163 -0.00000 0.00001 -0.00002 -0.00001 -0.00164 D118 -3.13973 -0.00000 0.00001 -0.00006 -0.00005 -3.13979 D119 3.13291 0.00000 0.00000 0.00002 0.00003 3.13294 D120 -0.00519 -0.00000 0.00001 -0.00002 -0.00002 -0.00521 D121 0.00314 0.00000 -0.00000 0.00001 0.00001 0.00315 D122 3.14124 0.00000 -0.00001 0.00006 0.00005 3.14129 D123 -3.13974 -0.00000 0.00000 -0.00003 -0.00003 -3.13977 D124 -0.00164 0.00000 -0.00000 0.00002 0.00001 -0.00163 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005975 0.000006 NO RMS Displacement 0.001296 0.000004 NO Predicted change in Energy=-8.562596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742706 -1.576099 2.611321 2 9 0 -3.549279 -0.892868 1.752878 3 9 0 -6.948399 -0.976391 -1.461424 4 8 0 -0.786668 0.285065 -1.240271 5 7 0 -2.176271 2.001712 0.771737 6 7 0 1.562085 -1.048910 0.242202 7 7 0 -1.969135 2.735623 -0.340602 8 7 0 -3.793092 3.474715 0.760202 9 7 0 8.673916 0.823726 -1.718646 10 6 0 -1.503585 -0.190334 -0.128855 11 6 0 -0.871416 -1.552632 0.278484 12 6 0 -1.367048 0.826846 1.029481 13 6 0 -2.977617 -0.401016 -0.488306 14 6 0 -0.777974 -2.496768 -0.922732 15 6 0 0.491081 -1.368449 0.895309 16 6 0 -3.933738 -0.747351 0.463790 17 6 0 -3.427125 -0.257016 -1.801401 18 6 0 2.658377 -0.943060 1.073697 19 6 0 -5.271870 -0.946021 0.173265 20 6 0 -4.761674 -0.448547 -2.146618 21 6 0 -3.274148 2.445571 1.404974 22 6 0 2.401390 -1.189732 2.394614 23 6 0 -5.660462 -0.789540 -1.148803 24 6 0 3.961398 -0.575028 0.488696 25 6 0 -2.962072 3.607928 -0.301536 26 6 0 5.147387 -0.668507 1.227749 27 6 0 4.015383 -0.121291 -0.834942 28 6 0 6.361333 -0.307723 0.665190 29 6 0 5.225674 0.240416 -1.407384 30 6 0 6.402662 0.149680 -0.657005 31 6 0 7.660943 0.523166 -1.245751 32 1 0 -1.530190 -1.985301 1.039413 33 1 0 -0.318757 1.127849 1.100457 34 1 0 -1.690912 0.404818 1.980964 35 1 0 -0.106881 -2.072439 -1.670030 36 1 0 -1.763300 -2.646468 -1.370151 37 1 0 -0.386385 -3.465921 -0.606446 38 1 0 -1.006314 1.226816 -1.350713 39 1 0 -2.700538 0.003166 -2.562208 40 1 0 -5.980859 -1.209863 0.947653 41 1 0 -5.109133 -0.337754 -3.166535 42 1 0 -3.642041 1.995065 2.316389 43 1 0 3.078979 -1.157690 3.234633 44 1 0 -3.083170 4.364952 -1.062638 45 1 0 5.127939 -1.038752 2.247297 46 1 0 3.094660 -0.056047 -1.403001 47 1 0 7.278853 -0.382945 1.237875 48 1 0 5.266889 0.594162 -2.431493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429995 0.000000 3 F 8.723531 4.678967 0.000000 4 O 4.542871 4.240105 6.293418 0.000000 5 N 4.970434 3.350579 6.052216 2.987649 0.000000 6 N 2.561647 5.332216 8.679628 3.081210 4.854070 7 N 5.887179 4.477216 6.310972 2.865810 1.348640 8 N 7.036393 4.485603 5.891004 4.818127 2.187232 9 N 9.349432 12.822039 15.727788 9.487974 11.194472 10 C 3.804567 2.866938 5.660356 1.405426 2.463460 11 C 2.836912 3.127311 6.347366 2.385567 3.818285 12 C 3.567551 2.871037 6.372422 2.404609 1.449683 13 C 4.982901 2.364661 4.128575 2.415867 2.828951 14 C 3.955961 4.172711 6.377765 2.799911 5.006274 15 C 1.746749 4.157657 7.813691 2.987885 4.299770 16 C 5.212278 1.353046 3.584283 3.724749 3.277327 17 C 6.212856 3.612773 3.610049 2.753313 3.645206 18 C 2.536695 6.244901 9.935698 4.327941 5.668922 19 C 6.520447 2.337803 2.341769 4.861141 4.316252 20 C 7.362578 4.107724 2.351569 4.142502 4.604875 21 C 5.810698 3.367775 5.781539 4.225241 1.342883 22 C 1.716821 5.992530 10.115982 5.054812 5.811542 23 C 7.467112 3.589920 1.338442 4.991694 4.859953 24 C 3.983423 7.622955 11.089983 5.125740 6.662633 25 C 7.006015 4.982228 6.184830 4.081057 2.085505 26 C 4.705233 8.715394 12.394938 6.497187 7.808584 27 C 4.970273 8.032202 11.014908 4.836230 6.739817 28 C 6.079900 9.987277 13.495132 7.421328 8.845085 29 C 6.288618 9.395285 12.234852 6.014830 7.914513 30 C 6.759835 10.292501 13.422592 7.214222 8.892098 31 C 8.194262 11.690424 14.687684 8.450968 10.150228 32 H 2.793635 2.403989 6.052196 3.302174 4.047881 33 H 3.274255 3.865906 7.412370 2.531449 2.078954 34 H 3.200606 2.278056 6.434201 3.347888 2.061037 35 H 4.392963 4.995778 6.931898 2.490910 5.181052 36 H 4.824715 4.002267 5.448187 3.092663 5.134569 37 H 3.898756 4.710723 7.070274 3.825161 5.915918 38 H 5.158790 4.537842 6.338356 0.973312 2.544416 39 H 6.412129 4.488118 4.496174 2.343050 3.922274 40 H 6.936010 2.580979 2.606587 5.831075 4.981972 41 H 8.316317 5.190561 2.588080 4.773060 5.439188 42 H 5.662702 2.943859 5.833818 4.871046 2.129431 43 H 2.453927 6.797024 11.074030 6.086834 6.607975 44 H 7.964382 5.982396 6.605223 4.685184 3.126068 45 H 4.433004 8.692517 12.633149 6.992725 8.048178 46 H 4.894592 7.402821 10.085310 3.899685 6.061894 47 H 6.784629 10.852359 14.493209 8.464046 9.762338 48 H 7.113947 9.871425 12.353984 6.177386 8.224506 6 7 8 9 10 6 N 0.000000 7 N 5.208826 0.000000 8 N 7.029184 2.254960 0.000000 9 N 7.611165 10.900867 12.984557 0.000000 10 C 3.205178 2.970320 4.411899 10.350715 0.000000 11 C 2.485353 4.469607 5.834592 10.037379 1.556091 12 C 3.566243 2.425503 3.601307 10.410243 1.547592 13 C 4.643522 3.298083 4.152717 11.780151 1.531783 14 C 2.988183 5.397745 6.897957 10.049746 2.544875 15 C 1.294489 4.942019 6.467506 8.865505 2.532896 16 C 5.508549 4.078949 4.234795 12.891248 2.562643 17 C 5.449369 3.635321 4.541097 12.149488 2.549875 18 C 1.380016 6.078389 7.825373 6.863339 4.397119 19 C 6.835077 4.972587 4.698318 14.184368 3.855167 20 C 6.786518 4.604227 4.977925 13.502479 3.840988 21 C 6.078863 2.198687 1.320671 12.455666 3.526403 22 C 2.314550 6.480070 7.924644 7.766435 4.755578 23 C 7.359847 5.167771 5.031425 14.436126 4.321917 24 C 2.458053 6.842468 8.752500 5.388571 5.513202 25 C 6.515350 1.322258 1.354853 12.048079 4.072321 26 C 3.737700 8.043178 9.864941 4.831605 6.804738 27 C 2.835382 6.649871 8.743457 4.834865 5.564382 28 C 4.874532 8.925821 10.836430 3.508688 7.905772 29 C 4.219642 7.689561 9.823302 3.511056 6.863171 30 C 5.067187 8.767793 10.817474 2.596154 7.931160 31 C 6.471592 9.922332 11.997100 1.157618 9.259866 32 H 3.327843 4.938040 5.916964 10.937153 2.141837 33 H 3.002074 2.717598 4.206490 9.429104 2.156997 34 H 3.964670 3.301474 3.915826 11.013277 2.200144 35 H 2.736730 5.324738 7.089789 9.246217 2.805053 36 H 4.026172 5.483543 6.791711 11.004508 2.764211 37 H 3.218490 6.405850 7.851485 10.085986 3.493665 38 H 3.783250 2.055200 4.156338 9.695603 1.936112 39 H 5.209753 3.596777 4.927853 11.435171 2.718703 40 H 7.577569 5.772382 5.173658 15.033531 4.716385 41 H 7.525316 5.224092 5.629045 13.907475 4.716907 42 H 6.375810 3.225933 2.152650 13.012930 3.915122 43 H 3.356702 7.309149 8.649125 7.730738 5.766171 44 H 7.251958 2.101695 2.149246 12.296328 4.910974 45 H 4.090945 8.444619 10.107801 5.636620 7.095282 46 H 2.457897 5.879126 8.036595 5.657008 4.773399 47 H 5.840917 9.886472 11.734466 3.484720 8.890235 48 H 4.855297 7.830563 10.028348 3.488365 7.194227 11 12 13 14 15 11 C 0.000000 12 C 2.543927 0.000000 13 C 2.519974 2.530861 0.000000 14 C 1.530701 3.899302 3.069093 0.000000 15 C 1.506916 2.879230 3.857743 2.487746 0.000000 16 C 3.171850 3.063659 1.393055 3.865456 4.488986 17 C 3.540648 3.665048 1.395354 3.578624 4.884657 18 C 3.669248 4.397564 5.873507 4.267112 2.215840 19 C 4.443315 4.373077 2.449144 4.878640 5.823350 20 C 4.715319 4.820553 2.436210 4.643595 6.139298 21 C 4.798721 2.529485 3.431544 6.006315 5.383629 22 C 3.914200 4.486792 6.153618 4.777183 2.434981 23 C 5.055138 5.078487 2.790137 5.177299 6.508073 24 C 4.935178 5.536247 7.009617 5.305361 3.583008 25 C 5.598093 3.471329 4.013322 6.513331 6.174223 26 C 6.157010 6.686797 8.308555 6.563308 4.720341 27 C 5.212414 5.774565 7.007172 5.350409 4.119451 28 C 7.349286 7.819708 9.410380 7.634339 5.969753 29 C 6.575080 7.053098 8.279500 6.615954 5.505198 30 C 7.528959 7.979422 9.397944 7.657404 6.297713 31 C 8.912541 9.315231 10.705456 8.968816 7.718113 32 H 1.095537 2.816894 2.634185 2.162740 2.118210 33 H 2.857630 1.092957 3.454147 4.176365 2.632381 34 H 2.720593 1.090099 2.898667 4.205248 3.014004 35 H 2.156715 4.157071 3.525798 1.090356 2.726559 36 H 2.170237 4.240184 2.700791 1.092457 3.442074 37 H 2.163107 4.697426 4.015231 1.092079 2.724812 38 H 3.224563 2.440375 2.698076 3.755048 3.744624 39 H 3.719640 3.918785 2.131010 3.554406 4.901243 40 H 5.164463 5.044019 3.425737 5.676660 6.474094 41 H 5.594848 5.741607 3.423489 5.334316 6.994520 42 H 4.941212 2.862946 3.748196 6.234689 5.515015 43 H 4.949790 5.344927 7.149489 5.826912 3.494864 44 H 6.458193 4.454237 4.801609 7.239938 7.034253 45 H 6.335027 6.866468 8.578477 6.859643 4.841180 46 H 4.560363 5.157839 6.150464 4.602724 3.712580 47 H 8.289480 8.732618 10.400731 8.605169 6.867490 48 H 7.044962 7.486094 8.528671 6.954896 6.142296 16 17 18 19 20 16 C 0.000000 17 C 2.372378 0.000000 18 C 6.623162 6.765366 0.000000 19 C 1.383644 2.788749 7.981203 0.000000 20 C 2.754813 1.391718 8.103834 2.426858 0.000000 21 C 3.393470 4.196216 6.840132 4.124427 4.816894 22 C 6.637592 7.242105 1.368105 7.992040 8.513615 23 C 2.363009 2.386893 8.611977 1.386851 1.385543 24 C 7.897056 7.741831 1.474970 9.246100 9.113334 25 C 4.527507 4.171770 7.361535 5.128260 4.806026 26 C 9.113544 9.103150 2.508841 10.476157 10.470159 27 C 8.078811 7.506224 2.481869 9.378152 8.880559 28 C 10.306422 10.094581 3.779209 11.661082 11.473770 29 C 9.400628 8.676037 3.761302 10.681971 10.038339 30 C 10.435613 9.904533 4.267210 11.755195 11.279151 31 C 11.788697 11.129362 5.705728 13.093120 12.493087 32 H 2.764219 3.828258 4.316426 3.978754 4.791127 33 H 4.121870 4.472202 3.626666 5.449216 5.724338 34 H 2.942716 4.214113 4.642868 4.232706 5.214858 35 H 4.577541 3.786429 4.055883 5.598542 4.952905 36 H 3.417716 2.943428 5.331530 4.193294 3.797895 37 H 4.595622 4.579420 4.296310 5.552100 5.533519 38 H 3.969832 2.874927 4.900621 5.023813 4.188441 39 H 3.352719 1.083721 6.544701 3.872405 2.150591 40 H 2.153774 3.871275 8.644273 1.082568 3.411822 41 H 3.837784 2.167778 8.870184 3.398638 1.083159 42 H 3.322357 4.698325 7.062020 3.987393 5.209919 43 H 7.551435 8.276609 2.211927 8.896824 9.536069 44 H 5.402693 4.693257 8.105817 5.875738 5.211733 45 H 9.240120 9.496957 2.735915 10.605010 10.837864 46 H 7.304874 6.537032 2.666677 8.560110 7.901203 47 H 11.245186 11.129736 4.657197 12.608374 12.507334 48 H 9.738268 8.758276 4.631819 10.964596 10.086648 21 22 23 24 25 21 C 0.000000 22 C 6.812235 0.000000 23 C 4.762585 8.815294 0.000000 24 C 7.894093 2.538505 9.762561 0.000000 25 C 2.088215 7.684627 5.228469 8.127486 0.000000 26 C 8.980598 3.028820 11.066718 1.400539 9.294619 27 C 8.046320 3.765179 9.703971 1.400289 7.929469 28 C 10.048403 4.410215 12.167427 2.421218 10.158384 29 C 9.220577 4.947432 10.937807 2.420426 8.922008 30 C 10.156945 5.207359 12.109623 2.792419 9.989199 31 C 11.414824 6.621871 13.386278 4.230954 11.102061 32 H 4.775736 4.234008 4.824653 5.696464 5.927280 33 H 3.250147 3.800687 6.104864 4.646909 3.886321 34 H 2.646332 4.411421 5.194156 5.927527 4.133469 35 H 6.316617 4.857152 5.723615 4.842853 6.503189 36 H 5.992732 5.800015 4.322620 6.365402 6.457280 37 H 6.879733 4.686052 5.939112 5.334773 7.534353 38 H 3.771239 5.610671 5.076175 5.595375 3.255066 39 H 4.693922 7.212680 3.374499 7.350082 4.263021 40 H 4.571392 8.506244 2.162049 9.973069 5.821053 41 H 5.657983 9.384040 2.139934 9.782205 5.327898 42 H 1.081193 6.831699 4.882172 8.231532 3.149161 43 H 7.529500 1.079716 9.784063 2.942504 8.468171 44 H 3.132029 8.537418 5.763562 8.742767 1.080290 45 H 9.134828 2.734697 11.313054 2.160680 9.671425 46 H 7.396251 4.023400 8.789470 2.144550 7.163933 47 H 10.926767 5.077263 13.163868 3.406417 11.098351 48 H 9.544396 5.889370 11.089045 3.405704 9.018609 26 27 28 29 30 26 C 0.000000 27 C 2.415693 0.000000 28 C 1.385750 2.790813 0.000000 29 C 2.788583 1.386839 2.426055 0.000000 30 C 2.407788 2.409188 1.399688 1.398786 0.000000 31 C 3.722399 3.724808 2.455822 2.456951 1.438536 32 H 6.808778 6.143381 8.076538 7.522123 8.388452 33 H 5.755157 4.908247 6.846454 6.149594 7.015908 34 H 6.962880 6.384977 8.190094 7.703706 8.516450 35 H 6.162425 4.636531 7.099667 5.818455 6.952567 36 H 7.643233 6.328993 8.696092 7.561828 8.660829 37 H 6.466253 5.533021 7.557974 6.773008 7.691963 38 H 6.936048 5.225022 7.791079 6.309823 7.518935 39 H 8.740987 6.935599 9.624462 8.013410 9.301587 40 H 11.144926 10.212125 12.378342 11.542784 12.560847 41 H 11.163124 9.420190 12.093578 10.499387 11.792233 42 H 9.248449 8.546695 10.396961 9.776586 10.636850 43 H 2.923217 4.302606 4.254213 5.302011 5.282133 44 H 9.915828 8.400457 10.677917 9.282646 10.388169 45 H 1.084868 3.402898 2.135117 3.873308 3.387072 46 H 3.392587 1.083827 3.874521 2.151541 3.397310 47 H 2.150534 3.874954 1.084190 3.406100 2.154523 48 H 3.872811 2.151073 3.405974 1.084268 2.153220 31 32 33 34 35 31 C 0.000000 32 H 9.797516 0.000000 33 H 8.339421 3.341108 0.000000 34 H 9.893579 2.573912 1.783502 0.000000 35 H 8.200992 3.061779 4.238200 4.687827 0.000000 36 H 9.943763 2.509478 4.736674 4.532721 1.778528 37 H 9.004500 2.491862 4.901103 4.835194 1.775141 38 H 8.696407 4.037926 2.547698 3.499204 3.434535 39 H 10.457713 4.277311 4.511420 4.671304 3.439647 40 H 13.925271 4.518647 6.127613 4.698783 6.488445 41 H 12.942390 5.763093 6.580496 6.223536 5.501926 42 H 11.942060 4.683364 3.643456 2.539350 6.703244 43 H 6.625218 5.171883 4.617684 5.173489 5.919645 44 H 11.411784 6.867029 4.774913 5.185032 7.118091 45 H 4.588800 6.832688 5.972930 6.975067 6.619464 46 H 4.605558 5.574643 4.395489 5.879228 3.793020 47 H 2.671222 8.955790 7.747584 9.034901 8.115379 48 H 2.672550 8.056123 6.630153 8.241155 6.047147 36 37 38 39 40 36 H 0.000000 37 H 1.775005 0.000000 38 H 3.946610 4.791662 0.000000 39 H 3.052863 4.605960 2.415665 0.000000 40 H 5.022334 6.229218 5.997165 4.954903 0.000000 41 H 4.444294 6.216416 4.751654 2.506545 4.295000 42 H 6.218044 6.997473 4.580928 5.353018 4.197031 43 H 6.846033 5.664854 6.587936 8.267634 9.344178 44 H 7.141192 8.294777 3.774151 4.628206 6.596699 45 H 7.947318 6.666541 7.463748 9.246728 11.185872 46 H 5.505555 4.937551 4.297262 5.910295 9.445734 47 H 9.679146 8.465349 8.828143 10.685409 13.288641 48 H 7.813558 7.195455 6.396985 7.990385 11.882128 41 42 43 44 45 41 H 0.000000 42 H 6.136519 0.000000 43 H 10.425567 7.480318 0.000000 44 H 5.535915 4.164917 9.324066 0.000000 45 H 11.601665 9.280160 2.277546 10.371981 0.000000 46 H 8.395929 7.963922 4.766709 7.604384 4.292390 47 H 13.147740 11.228715 4.714468 11.627829 2.464842 48 H 10.443686 10.191857 6.321466 9.263697 4.957499 46 47 48 46 H 0.000000 47 H 4.958686 0.000000 48 H 2.489809 4.297325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890323 0.0620429 0.0600057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6168831064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000027 0.000015 -0.000171 Rot= 1.000000 -0.000007 0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2161 1044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193042 A.U. after 7 cycles NFock= 7 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 0.000002415 0.000008390 0.000004604 2 9 0.000005406 -0.000002598 -0.000012107 3 9 -0.000006676 -0.000002050 -0.000003089 4 8 0.000028695 -0.000015838 -0.000004025 5 7 -0.000007902 -0.000007615 -0.000021539 6 7 0.000010452 0.000007293 -0.000017506 7 7 0.000010112 0.000006935 0.000025493 8 7 -0.000036509 0.000014907 -0.000001131 9 7 0.000011685 0.000006418 0.000003193 10 6 -0.000002022 -0.000002345 -0.000002634 11 6 -0.000007868 0.000001572 -0.000009832 12 6 0.000008345 -0.000013303 0.000010746 13 6 -0.000000380 -0.000000907 0.000005241 14 6 -0.000000965 0.000005675 -0.000000903 15 6 -0.000004555 -0.000002682 0.000007709 16 6 -0.000000528 -0.000001275 0.000007523 17 6 0.000002620 -0.000003266 -0.000000920 18 6 -0.000006226 -0.000002849 -0.000003512 19 6 0.000003906 -0.000001951 0.000002870 20 6 -0.000002355 0.000004183 -0.000001971 21 6 0.000028088 0.000021064 0.000001287 22 6 -0.000002767 -0.000010832 -0.000002354 23 6 0.000007483 0.000005536 -0.000001533 24 6 -0.000006612 0.000005865 -0.000000706 25 6 -0.000005044 -0.000015956 0.000021572 26 6 -0.000000215 -0.000006162 0.000009631 27 6 0.000000184 -0.000002070 0.000000321 28 6 0.000010431 0.000000651 0.000003021 29 6 -0.000000751 0.000005914 -0.000010415 30 6 0.000002705 0.000001745 0.000008895 31 6 -0.000020169 -0.000004818 -0.000004581 32 1 -0.000005075 0.000001877 -0.000004155 33 1 -0.000001191 -0.000004344 0.000006853 34 1 -0.000002441 -0.000002791 0.000000296 35 1 0.000000969 0.000001714 -0.000006026 36 1 0.000003492 0.000001937 -0.000000705 37 1 0.000001200 0.000001527 -0.000003416 38 1 -0.000012803 0.000000398 -0.000003928 39 1 -0.000004435 0.000001723 -0.000001575 40 1 -0.000001583 -0.000001613 -0.000001360 41 1 0.000001093 0.000003421 -0.000001937 42 1 0.000001473 -0.000000474 -0.000002304 43 1 -0.000002567 -0.000005599 0.000001126 44 1 0.000000034 -0.000001759 0.000006727 45 1 0.000001311 0.000000196 -0.000005426 46 1 0.000002885 0.000003156 -0.000000231 47 1 -0.000001771 -0.000001522 0.000000825 48 1 -0.000001572 0.000002524 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036509 RMS 0.000008213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034988 RMS 0.000006707 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= -5.27D-08 DEPred=-8.56D-08 R= 6.15D-01 Trust test= 6.15D-01 RLast= 3.70D-03 DXMaxT set to 1.62D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00344 0.00464 0.00631 0.00755 0.00843 Eigenvalues --- 0.00966 0.01097 0.01268 0.01464 0.01511 Eigenvalues --- 0.01576 0.01630 0.01701 0.01736 0.01798 Eigenvalues --- 0.02018 0.02093 0.02103 0.02149 0.02155 Eigenvalues --- 0.02170 0.02184 0.02185 0.02193 0.02199 Eigenvalues --- 0.02209 0.02215 0.02236 0.02241 0.02272 Eigenvalues --- 0.02276 0.02287 0.02387 0.02410 0.02497 Eigenvalues --- 0.02559 0.02595 0.02852 0.03966 0.04873 Eigenvalues --- 0.05118 0.05467 0.05649 0.05744 0.05830 Eigenvalues --- 0.06355 0.06586 0.07653 0.09215 0.12527 Eigenvalues --- 0.14623 0.15806 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16017 0.16034 0.16193 0.16778 Eigenvalues --- 0.17475 0.19084 0.20308 0.21874 0.22205 Eigenvalues --- 0.22488 0.23001 0.23264 0.23606 0.23992 Eigenvalues --- 0.24216 0.24592 0.24643 0.24910 0.24985 Eigenvalues --- 0.25000 0.25002 0.25115 0.25366 0.26884 Eigenvalues --- 0.27847 0.28831 0.29205 0.29399 0.29904 Eigenvalues --- 0.31420 0.32596 0.33345 0.33766 0.34389 Eigenvalues --- 0.34474 0.34570 0.34573 0.34855 0.35221 Eigenvalues --- 0.35411 0.35445 0.35481 0.35503 0.35527 Eigenvalues --- 0.35608 0.35694 0.35893 0.36034 0.36136 Eigenvalues --- 0.36528 0.39602 0.40092 0.41887 0.42470 Eigenvalues --- 0.42965 0.43617 0.44903 0.45527 0.45771 Eigenvalues --- 0.46626 0.46890 0.47237 0.47402 0.47588 Eigenvalues --- 0.47912 0.48133 0.49283 0.49434 0.52672 Eigenvalues --- 0.52827 0.53700 0.54921 0.56637 0.60925 Eigenvalues --- 0.62303 0.65722 1.29526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.37074221D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02425 0.29294 -0.15554 -0.06046 -0.04740 RFO-DIIS coefs: -0.00633 -0.01715 -0.03032 Iteration 1 RMS(Cart)= 0.00041186 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 0.00000 -0.00007 0.00005 -0.00002 3.30085 R2 3.24432 -0.00001 0.00001 -0.00002 -0.00000 3.24432 R3 2.55689 -0.00001 -0.00002 0.00000 -0.00002 2.55687 R4 2.52929 0.00001 0.00002 -0.00002 0.00001 2.52930 R5 2.65587 0.00001 0.00007 -0.00005 0.00002 2.65589 R6 1.83929 0.00000 0.00001 -0.00000 0.00001 1.83930 R7 2.54856 -0.00002 0.00004 -0.00006 -0.00002 2.54854 R8 2.73950 0.00002 0.00004 -0.00001 0.00003 2.73954 R9 2.53768 0.00001 -0.00004 0.00004 0.00000 2.53768 R10 2.44623 0.00001 0.00001 0.00000 0.00002 2.44625 R11 2.60785 -0.00000 -0.00002 0.00002 -0.00001 2.60784 R12 2.49871 0.00001 0.00000 0.00001 0.00001 2.49871 R13 2.49571 0.00001 0.00004 -0.00003 0.00001 2.49572 R14 2.56030 -0.00001 -0.00002 0.00001 -0.00001 2.56029 R15 2.18758 0.00001 -0.00001 0.00001 0.00000 2.18759 R16 2.94058 -0.00003 -0.00000 -0.00004 -0.00004 2.94055 R17 2.92452 0.00002 0.00001 0.00005 0.00006 2.92458 R18 2.89465 -0.00000 -0.00007 0.00008 0.00001 2.89466 R19 2.89260 -0.00000 0.00001 -0.00001 0.00000 2.89261 R20 2.84766 -0.00000 0.00002 -0.00001 0.00001 2.84766 R21 2.07026 0.00000 0.00003 -0.00003 -0.00001 2.07026 R22 2.06539 -0.00000 -0.00000 0.00000 0.00000 2.06539 R23 2.05999 0.00000 0.00002 -0.00002 -0.00000 2.05999 R24 2.63249 -0.00001 -0.00002 0.00003 0.00002 2.63251 R25 2.63684 0.00000 -0.00004 0.00004 -0.00000 2.63683 R26 2.06047 0.00000 -0.00001 0.00001 0.00000 2.06048 R27 2.06444 -0.00000 0.00001 -0.00002 -0.00001 2.06443 R28 2.06373 -0.00000 0.00000 -0.00001 -0.00000 2.06373 R29 2.61471 -0.00000 -0.00000 -0.00001 -0.00002 2.61469 R30 2.62997 0.00000 0.00002 -0.00001 0.00001 2.62998 R31 2.04794 -0.00000 0.00001 -0.00001 -0.00000 2.04793 R32 2.58534 0.00000 0.00001 -0.00000 0.00001 2.58535 R33 2.78729 -0.00000 0.00000 0.00001 0.00001 2.78730 R34 2.62077 0.00000 0.00000 0.00002 0.00002 2.62079 R35 2.04576 0.00000 -0.00001 0.00001 0.00000 2.04576 R36 2.61830 0.00000 -0.00002 0.00001 -0.00001 2.61829 R37 2.04687 0.00000 -0.00001 0.00001 0.00000 2.04688 R38 2.04316 -0.00001 0.00001 -0.00001 -0.00001 2.04315 R39 2.04037 0.00000 -0.00000 0.00001 0.00000 2.04037 R40 2.64664 0.00001 -0.00001 0.00002 0.00001 2.64665 R41 2.64616 0.00000 -0.00003 0.00005 0.00002 2.64618 R42 2.04145 -0.00000 0.00001 -0.00002 -0.00000 2.04145 R43 2.61869 0.00000 -0.00000 -0.00001 -0.00001 2.61868 R44 2.05010 -0.00001 0.00001 -0.00001 -0.00001 2.05010 R45 2.62075 -0.00000 0.00002 -0.00003 -0.00001 2.62074 R46 2.04814 -0.00000 0.00001 -0.00002 -0.00001 2.04813 R47 2.64503 0.00000 -0.00001 0.00003 0.00002 2.64505 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64332 0.00000 -0.00002 0.00002 0.00000 2.64333 R50 2.04897 -0.00000 -0.00000 0.00001 0.00000 2.04897 R51 2.71844 -0.00001 0.00002 -0.00004 -0.00002 2.71842 A1 1.55921 -0.00000 0.00003 -0.00002 0.00000 1.55922 A2 1.87749 -0.00001 0.00002 -0.00010 -0.00008 1.87741 A3 2.09663 0.00002 0.00005 0.00001 0.00006 2.09669 A4 1.91201 -0.00001 -0.00002 0.00001 -0.00001 1.91200 A5 2.26581 -0.00000 -0.00004 0.00001 -0.00003 2.26578 A6 1.95217 -0.00001 0.00001 -0.00003 -0.00001 1.95216 A7 1.79189 0.00000 0.00008 -0.00010 -0.00001 1.79188 A8 1.79076 -0.00003 0.00010 -0.00014 -0.00004 1.79072 A9 1.87120 -0.00001 0.00009 -0.00016 -0.00006 1.87114 A10 1.90135 0.00001 0.00003 -0.00000 0.00003 1.90138 A11 1.93032 0.00000 0.00002 0.00005 0.00007 1.93039 A12 1.92159 -0.00001 -0.00002 -0.00003 -0.00005 1.92153 A13 1.90917 -0.00000 -0.00005 0.00002 -0.00003 1.90914 A14 1.92937 0.00000 -0.00007 0.00012 0.00004 1.92941 A15 1.93838 0.00001 0.00005 -0.00004 0.00001 1.93839 A16 1.94708 -0.00001 0.00002 -0.00006 -0.00003 1.94705 A17 1.85801 -0.00000 -0.00002 -0.00001 -0.00003 1.85798 A18 1.91922 0.00000 0.00002 -0.00001 0.00001 1.91923 A19 1.91577 0.00000 -0.00004 0.00007 0.00003 1.91580 A20 1.88353 0.00000 -0.00004 0.00005 0.00001 1.88354 A21 1.92874 0.00003 0.00002 0.00005 0.00007 1.92881 A22 1.90048 -0.00001 0.00005 -0.00002 0.00003 1.90052 A23 1.87874 -0.00001 -0.00006 -0.00001 -0.00007 1.87867 A24 1.89045 -0.00001 -0.00004 0.00003 -0.00001 1.89045 A25 1.95264 -0.00001 0.00001 -0.00003 -0.00001 1.95262 A26 1.91229 0.00000 0.00001 -0.00003 -0.00002 1.91227 A27 2.13446 -0.00002 -0.00012 0.00005 -0.00006 2.13439 A28 2.11371 0.00002 0.00007 -0.00002 0.00005 2.11377 A29 2.03501 0.00000 0.00004 -0.00003 0.00001 2.03502 A30 1.91280 0.00000 -0.00001 0.00003 0.00002 1.91282 A31 1.92928 -0.00000 0.00002 -0.00002 -0.00000 1.92928 A32 1.91982 -0.00000 0.00001 -0.00002 -0.00001 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90473 A34 1.89987 -0.00000 -0.00001 0.00001 -0.00000 1.89986 A35 1.89697 0.00000 -0.00001 0.00001 0.00000 1.89697 A36 1.98866 0.00001 -0.00001 0.00002 0.00001 1.98867 A37 2.11513 -0.00000 0.00002 0.00001 0.00002 2.11515 A38 2.17939 -0.00000 -0.00000 -0.00003 -0.00003 2.17936 A39 2.07472 -0.00001 -0.00006 0.00004 -0.00002 2.07470 A40 2.04812 0.00001 0.00008 -0.00005 0.00003 2.04814 A41 2.16032 0.00000 -0.00002 0.00001 -0.00000 2.16031 A42 2.12720 -0.00000 -0.00002 0.00002 -0.00001 2.12720 A43 2.05945 0.00001 0.00003 -0.00001 0.00003 2.05948 A44 2.09649 -0.00000 -0.00001 -0.00001 -0.00002 2.09647 A45 2.00280 0.00000 0.00001 0.00001 0.00001 2.00281 A46 2.07369 -0.00000 -0.00001 0.00002 0.00002 2.07370 A47 2.20666 -0.00000 0.00000 -0.00003 -0.00003 2.20663 A48 2.04310 -0.00000 -0.00001 0.00001 -0.00001 2.04310 A49 2.11550 0.00000 0.00000 0.00001 0.00002 2.11552 A50 2.12458 0.00000 0.00001 -0.00002 -0.00001 2.12456 A51 2.06835 -0.00000 -0.00001 0.00001 -0.00001 2.06834 A52 2.12598 -0.00000 -0.00001 0.00001 -0.00001 2.12597 A53 2.08886 0.00000 0.00002 -0.00001 0.00001 2.08887 A54 1.92687 0.00002 -0.00005 0.00008 0.00003 1.92690 A55 2.13882 -0.00001 0.00006 -0.00005 0.00001 2.13883 A56 2.21748 -0.00001 -0.00001 -0.00003 -0.00004 2.21744 A57 1.92189 0.00000 -0.00003 0.00002 -0.00001 1.92189 A58 2.11155 -0.00001 0.00000 -0.00001 -0.00001 2.11154 A59 2.24969 0.00000 0.00003 -0.00001 0.00002 2.24971 A60 2.06750 -0.00000 -0.00002 0.00001 -0.00001 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 0.00000 2.08330 A62 2.13238 0.00000 0.00002 -0.00001 0.00001 2.13239 A63 2.12016 -0.00000 0.00002 -0.00004 -0.00002 2.12014 A64 2.08268 -0.00000 -0.00001 0.00002 0.00001 2.08269 A65 2.08035 0.00000 -0.00001 0.00002 0.00001 2.08036 A66 2.00302 0.00002 -0.00011 0.00015 0.00004 2.00306 A67 2.12429 -0.00001 0.00006 -0.00009 -0.00003 2.12425 A68 2.15587 -0.00001 0.00006 -0.00006 -0.00001 2.15586 A69 2.10624 -0.00000 0.00001 -0.00001 -0.00001 2.10624 A70 2.09846 0.00000 -0.00000 0.00001 0.00001 2.09847 A71 2.07839 -0.00000 -0.00000 0.00000 -0.00000 2.07839 A72 2.10404 0.00000 0.00000 -0.00000 0.00000 2.10404 A73 2.07395 0.00000 0.00000 0.00001 0.00002 2.07396 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D62 -1.03474 -0.00000 -0.00006 -0.00000 -0.00006 -1.03480 D63 1.86337 -0.00001 -0.00024 -0.00009 -0.00034 1.86303 D64 -1.27539 -0.00000 -0.00029 0.00004 -0.00025 -1.27565 D65 -2.26112 -0.00000 -0.00015 -0.00019 -0.00034 -2.26146 D66 0.88331 -0.00000 -0.00020 -0.00006 -0.00026 0.88305 D67 -0.17182 0.00000 -0.00021 -0.00008 -0.00029 -0.17211 D68 2.97261 0.00000 -0.00026 0.00005 -0.00021 2.97240 D69 0.00899 -0.00000 -0.00001 -0.00000 -0.00001 0.00898 D70 -3.14068 0.00000 0.00003 -0.00001 0.00001 -3.14067 D71 -3.13622 -0.00000 -0.00005 -0.00000 -0.00005 -3.13627 D72 -0.00270 -0.00000 -0.00001 -0.00002 -0.00003 -0.00273 D73 3.13814 -0.00000 -0.00005 0.00005 -0.00000 3.13814 D74 0.00605 -0.00000 -0.00003 0.00002 -0.00002 0.00604 D75 0.00012 0.00000 -0.00001 0.00005 0.00004 0.00016 D76 -3.13197 0.00000 0.00001 0.00002 0.00003 -3.13195 D77 3.13673 0.00000 0.00005 -0.00003 0.00002 3.13675 D78 -0.00271 0.00000 0.00004 -0.00002 0.00002 -0.00269 D79 0.00310 -0.00000 0.00002 -0.00002 -0.00000 0.00310 D80 -3.13633 -0.00000 0.00000 -0.00001 -0.00000 -3.13634 D81 0.00187 -0.00000 0.00002 -0.00004 -0.00002 0.00184 D82 -3.14015 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D83 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13375 D84 -0.00826 0.00000 -0.00002 0.00003 0.00001 -0.00825 D85 0.00623 -0.00000 -0.00010 0.00000 -0.00010 0.00613 D86 -3.12504 -0.00000 -0.00005 0.00001 -0.00004 -3.12508 D87 3.13806 -0.00000 -0.00000 -0.00007 -0.00007 3.13800 D88 0.00679 0.00000 0.00005 -0.00006 -0.00000 0.00678 D89 -2.95206 -0.00000 -0.00002 -0.00008 -0.00011 -2.95216 D90 0.19002 -0.00000 0.00000 -0.00013 -0.00013 0.18990 D91 0.19965 -0.00000 -0.00013 -0.00001 -0.00014 0.19951 D92 -2.94145 -0.00000 -0.00010 -0.00006 -0.00016 -2.94161 D93 3.14049 -0.00000 0.00003 -0.00005 -0.00002 3.14047 D94 -0.00093 0.00000 -0.00001 0.00003 0.00002 -0.00091 D95 -0.00327 -0.00000 0.00005 -0.00006 -0.00002 -0.00329 D96 3.13850 0.00000 0.00001 0.00001 0.00002 3.13852 D97 3.14032 0.00000 -0.00005 0.00008 0.00003 3.14036 D98 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D99 -0.00086 0.00000 -0.00002 0.00004 0.00002 -0.00084 D100 3.14055 -0.00000 0.00001 -0.00004 -0.00003 3.14053 D101 -3.13212 -0.00000 0.00001 -0.00004 -0.00002 -3.13215 D102 0.02422 -0.00000 0.00001 -0.00005 -0.00004 0.02419 D103 0.00898 0.00000 -0.00001 0.00001 -0.00000 0.00897 D104 -3.11786 0.00000 -0.00001 -0.00000 -0.00002 -3.11787 D105 3.13368 0.00000 -0.00002 0.00004 0.00002 3.13370 D106 -0.00583 0.00000 -0.00001 0.00004 0.00003 -0.00580 D107 -0.00744 -0.00000 0.00001 -0.00000 0.00000 -0.00743 D108 3.13624 -0.00000 0.00001 -0.00000 0.00001 3.13625 D109 -0.00448 -0.00000 0.00001 -0.00001 0.00000 -0.00448 D110 -3.13900 0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12253 -0.00000 0.00001 0.00001 0.00001 3.12254 D112 -0.01199 0.00000 -0.00000 0.00001 0.00001 -0.01198 D113 0.00144 0.00000 -0.00000 0.00000 -0.00000 0.00144 D114 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D115 3.14091 0.00000 -0.00001 -0.00000 -0.00001 3.14090 D116 0.00066 -0.00000 -0.00000 -0.00001 -0.00001 0.00065 D117 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D118 -3.13979 0.00000 -0.00001 0.00001 0.00001 -3.13978 D119 3.13294 -0.00000 0.00001 -0.00001 0.00000 3.13294 D120 -0.00521 0.00000 0.00000 0.00001 0.00001 -0.00520 D121 0.00315 -0.00000 -0.00000 0.00000 -0.00000 0.00315 D122 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D123 -3.13977 0.00000 -0.00001 0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001488 0.000006 NO RMS Displacement 0.000412 0.000004 NO Predicted change in Energy=-3.667611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742488 -1.575441 2.611193 2 9 0 -3.549002 -0.892929 1.752778 3 9 0 -6.948512 -0.976775 -1.461110 4 8 0 -0.786712 0.285161 -1.240530 5 7 0 -2.176316 2.001791 0.771819 6 7 0 1.562092 -1.048763 0.242036 7 7 0 -1.969547 2.735760 -0.340540 8 7 0 -3.793178 3.474798 0.760896 9 7 0 8.674515 0.823042 -1.717874 10 6 0 -1.503633 -0.190234 -0.129099 11 6 0 -0.871398 -1.552497 0.278174 12 6 0 -1.367033 0.826892 1.029317 13 6 0 -2.977676 -0.401015 -0.488464 14 6 0 -0.777772 -2.496534 -0.923105 15 6 0 0.491034 -1.368204 0.895119 16 6 0 -3.933659 -0.747434 0.463756 17 6 0 -3.427338 -0.257094 -1.801514 18 6 0 2.658320 -0.942839 1.073598 19 6 0 -5.271799 -0.946225 0.173390 20 6 0 -4.761918 -0.448733 -2.146573 21 6 0 -3.273865 2.445760 1.405551 22 6 0 2.401236 -1.189322 2.394534 23 6 0 -5.660554 -0.789781 -1.148645 24 6 0 3.961422 -0.574970 0.488660 25 6 0 -2.962550 3.607983 -0.301144 26 6 0 5.147313 -0.668292 1.227908 27 6 0 4.015597 -0.121582 -0.835101 28 6 0 6.361341 -0.307699 0.665418 29 6 0 5.225970 0.239931 -1.407479 30 6 0 6.402849 0.149351 -0.656906 31 6 0 7.661210 0.522631 -1.245591 32 1 0 -1.530204 -1.985246 1.039025 33 1 0 -0.318734 1.127876 1.100262 34 1 0 -1.690831 0.404783 1.980784 35 1 0 -0.106691 -2.072082 -1.670347 36 1 0 -1.763054 -2.646327 -1.370579 37 1 0 -0.386082 -3.465656 -0.606857 38 1 0 -1.006883 1.226757 -1.351291 39 1 0 -2.700875 0.003125 -2.562425 40 1 0 -5.980688 -1.210132 0.947849 41 1 0 -5.109497 -0.337997 -3.166457 42 1 0 -3.641367 1.995336 2.317159 43 1 0 3.078763 -1.157222 3.234604 44 1 0 -3.083957 4.364959 -1.062242 45 1 0 5.127718 -1.038250 2.247554 46 1 0 3.094961 -0.056446 -1.403306 47 1 0 7.278778 -0.382799 1.238253 48 1 0 5.267323 0.593404 -2.431680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429400 0.000000 3 F 8.723161 4.678972 0.000000 4 O 4.542693 4.240051 6.293562 0.000000 5 N 4.969840 3.350515 6.052411 2.987869 0.000000 6 N 2.561649 5.331971 8.679647 3.081272 4.854096 7 N 5.886792 4.477057 6.310998 2.866097 1.348631 8 N 7.035679 4.485587 5.891514 4.818539 2.187261 9 N 9.349363 12.822026 15.728454 9.488519 11.195023 10 C 3.804348 2.866841 5.660354 1.405437 2.463560 11 C 2.836923 3.127147 6.347274 2.385502 3.818306 12 C 3.567018 2.870918 6.372468 2.404672 1.449701 13 C 4.982647 2.364648 4.128569 2.415939 2.829128 14 C 3.956118 4.172723 6.377864 2.799762 5.006359 15 C 1.746735 4.157325 7.813570 2.987850 4.299631 16 C 5.211855 1.353037 3.584278 3.724797 3.277407 17 C 6.212686 3.612767 3.610054 2.753479 3.645498 18 C 2.536690 6.244567 9.935649 4.327981 5.668829 19 C 6.520003 2.337806 2.341771 4.861222 4.316356 20 C 7.362357 4.107727 2.351570 4.142677 4.605152 21 C 5.809881 3.367953 5.782259 4.225619 1.342884 22 C 1.716820 5.992080 10.115777 5.054780 5.811230 23 C 7.466766 3.589924 1.338446 4.991821 4.860141 24 C 3.983419 7.622701 11.090073 5.125886 6.662711 25 C 7.005491 4.982041 6.184935 4.081404 2.085489 26 C 4.705196 8.715035 12.394957 6.497300 7.808514 27 C 4.970300 8.032138 11.015213 4.836526 6.740229 28 C 6.079861 9.986978 13.495257 7.421508 8.845148 29 C 6.288633 9.395250 12.235247 6.015170 7.915006 30 C 6.759813 10.292340 13.422882 7.214490 8.892405 31 C 8.194230 11.690290 14.688044 8.451261 10.150605 32 H 2.793704 2.403777 6.051921 3.302106 4.047879 33 H 3.273687 3.865755 7.412431 2.531497 2.078993 34 H 3.199960 2.277903 6.434170 3.347925 2.061002 35 H 4.393101 4.995767 6.932099 2.490736 5.181115 36 H 4.824836 4.002422 5.448355 3.092536 5.134750 37 H 3.899029 4.710718 7.070344 3.825007 5.915967 38 H 5.158865 4.537695 6.338026 0.973316 2.544768 39 H 6.412094 4.488119 4.496167 2.343282 3.922628 40 H 6.935507 2.581013 2.606573 5.831148 4.982036 41 H 8.316144 5.190566 2.588093 4.773258 5.439502 42 H 5.661722 2.944339 5.834892 4.871437 2.129435 43 H 2.453921 6.796537 11.073777 6.086805 6.607611 44 H 7.963929 5.982140 6.605150 4.685496 3.126044 45 H 4.432950 8.692030 12.633024 6.992756 8.047891 46 H 4.894657 7.402892 10.085717 3.900074 6.062497 47 H 6.784574 10.851995 14.493280 8.464199 9.762307 48 H 7.113971 9.871497 12.354517 6.177799 8.225188 6 7 8 9 10 6 N 0.000000 7 N 5.209077 0.000000 8 N 7.029277 2.254987 0.000000 9 N 7.611272 10.901908 12.985357 0.000000 10 C 3.205228 2.970391 4.412093 10.351118 0.000000 11 C 2.485342 4.469663 5.834681 10.037522 1.556070 12 C 3.566184 2.425553 3.601338 10.410560 1.547621 13 C 4.643566 3.298115 4.153054 11.780634 1.531788 14 C 2.988070 5.397834 6.898213 10.049725 2.544866 15 C 1.294499 4.942048 6.467392 8.865588 2.532852 16 C 5.508470 4.078881 4.235005 12.891546 2.562611 17 C 5.449518 3.635488 4.541674 12.150248 2.549917 18 C 1.380012 6.078572 7.825288 6.863327 4.397130 19 C 6.835005 4.972525 4.698608 14.184740 3.855138 20 C 6.786648 4.604356 4.978547 13.503293 3.841021 21 C 6.078810 2.198676 1.320676 12.456034 3.526660 22 C 2.314556 6.480019 7.924238 7.766308 4.755514 23 C 7.359870 5.167785 5.031905 14.436739 4.321911 24 C 2.458066 6.842873 8.752632 5.388550 5.513301 25 C 6.515575 1.322263 1.354847 12.049245 4.072405 26 C 3.737714 8.043463 9.864871 4.831445 6.804784 27 C 2.835414 6.650635 8.744033 4.834989 5.564625 28 C 4.874548 8.926270 10.836543 3.508480 7.905876 29 C 4.219672 7.690448 9.824014 3.511243 6.863444 30 C 5.067199 8.768502 10.817936 2.596146 7.931354 31 C 6.471596 9.923132 11.997679 1.157620 9.260080 32 H 3.327836 4.938028 5.916966 10.937243 2.141796 33 H 3.001969 2.717790 4.206539 9.429387 2.157018 34 H 3.964537 3.301467 3.915735 11.013420 2.200158 35 H 2.736645 5.324844 7.090063 9.246274 2.805039 36 H 4.026082 5.483656 6.792110 11.004544 2.764230 37 H 3.218288 6.405923 7.851684 10.085718 3.493647 38 H 3.783690 2.055585 4.156737 9.696744 1.936072 39 H 5.210025 3.597070 4.928499 11.436129 2.718796 40 H 7.577450 5.772284 5.173849 15.033790 4.716358 41 H 7.525498 5.224278 5.629760 13.908465 4.716952 42 H 6.375630 3.225922 2.152628 13.012944 3.915456 43 H 3.356713 7.309063 8.648608 7.730519 5.766101 44 H 7.252262 2.101679 2.149236 12.297833 4.911004 45 H 4.090954 8.444676 10.107430 5.636382 7.095240 46 H 2.457952 5.880062 8.037407 5.657197 4.773737 47 H 5.840929 9.886835 11.734443 3.484367 8.890303 48 H 4.855327 7.831657 10.029340 3.488726 7.194568 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519931 2.530925 0.000000 14 C 1.530701 3.899275 3.069152 0.000000 15 C 1.506919 2.879040 3.857682 2.487758 0.000000 16 C 3.171752 3.063647 1.393065 3.865534 4.488801 17 C 3.540621 3.665172 1.395353 3.578671 4.884673 18 C 3.669236 4.397429 5.873506 4.267028 2.215834 19 C 4.443205 4.373071 2.449143 4.878733 5.823161 20 C 4.715278 4.820658 2.436211 4.643682 6.139285 21 C 4.798841 2.529484 3.432075 6.006612 5.383431 22 C 3.914206 4.486512 6.153519 4.777199 2.434978 23 C 5.055054 5.078530 2.790127 5.177396 6.507963 24 C 4.935181 5.536241 7.009716 5.305229 3.583019 25 C 5.598131 3.471349 4.013399 6.513464 6.174198 26 C 6.157003 6.686682 8.308599 6.563228 4.720334 27 C 5.212448 5.774804 7.007432 5.350190 4.119499 28 C 7.349285 7.819685 9.410494 7.634222 5.969752 29 C 6.575113 7.053381 8.279808 6.615722 5.505241 30 C 7.528966 7.979567 9.398167 7.657212 6.297723 31 C 8.912542 9.315415 10.705712 8.968600 7.718117 32 H 1.095533 2.816885 2.634044 2.162759 2.118219 33 H 2.857562 1.092957 3.454204 4.176252 2.632152 34 H 2.720532 1.090097 2.898700 4.205222 3.013750 35 H 2.156728 4.157005 3.525885 1.090357 2.726597 36 H 2.170231 4.240234 2.700901 1.092452 3.442078 37 H 2.163097 4.697371 4.015272 1.092077 2.724806 38 H 3.224556 2.440674 2.697802 3.754828 3.744855 39 H 3.719671 3.918971 2.131024 3.554433 4.901371 40 H 5.164351 5.043998 3.425748 5.676763 6.473867 41 H 5.594818 5.741735 3.423490 5.334394 6.994547 42 H 4.941387 2.862934 3.748933 6.235093 5.514738 43 H 4.949797 5.344633 7.149373 5.826935 3.494860 44 H 6.458205 4.454252 4.801564 7.240023 7.034272 45 H 6.335005 6.866196 8.578419 6.859627 4.841155 46 H 4.560432 5.158229 6.150820 4.602465 3.712668 47 H 8.289470 8.732529 10.400805 8.605077 6.867477 48 H 7.045005 7.486501 8.529066 6.954617 6.142348 16 17 18 19 20 16 C 0.000000 17 C 2.372392 0.000000 18 C 6.623011 6.765482 0.000000 19 C 1.383636 2.788760 7.981051 0.000000 20 C 2.754824 1.391724 8.103924 2.426872 0.000000 21 C 3.393935 4.196932 6.839855 4.124987 4.817673 22 C 6.637323 7.242109 1.368108 7.991748 8.513572 23 C 2.363006 2.386891 8.611937 1.386861 1.385540 24 C 7.897004 7.742074 1.474976 9.246058 9.113565 25 C 4.527448 4.172044 7.361663 5.128218 4.806275 26 C 9.113409 9.103357 2.508839 10.476027 10.470348 27 C 8.078947 7.506636 2.481893 9.378315 8.880977 28 C 10.306360 10.094877 3.779203 11.661035 11.474061 29 C 9.400809 8.676522 3.761318 10.682194 10.038846 30 C 10.435684 9.904943 4.267203 11.755300 11.279576 31 C 11.788805 11.129821 5.705712 13.093271 12.493575 32 H 2.764002 3.828092 4.316427 3.978494 4.790917 33 H 4.121845 4.472344 3.626489 5.449205 5.724467 34 H 2.942661 4.214180 4.642649 4.232638 5.214896 35 H 4.577637 3.786565 4.055824 5.598683 4.953099 36 H 3.417909 2.943464 5.331456 4.193504 3.797996 37 H 4.595676 4.579444 4.296152 5.552166 5.533578 38 H 3.969615 2.874563 4.901117 5.023545 4.188081 39 H 3.352740 1.083719 6.544959 3.872415 2.150583 40 H 2.153779 3.871289 8.644057 1.082570 3.411830 41 H 3.837797 2.167782 8.870338 3.398656 1.083161 42 H 3.323150 4.699225 7.061542 3.988337 5.210951 43 H 7.551131 8.276597 2.211940 8.896484 9.536000 44 H 5.402521 4.693379 8.106065 5.875552 5.211810 45 H 9.239862 9.497059 2.735909 10.604743 10.837933 46 H 7.305127 6.537523 2.666721 8.560394 7.901701 47 H 11.245068 11.130000 4.657187 12.608265 12.507588 48 H 9.738555 8.758857 4.631837 10.964941 10.087270 21 22 23 24 25 21 C 0.000000 22 C 6.811657 0.000000 23 C 4.763289 8.815112 0.000000 24 C 7.893978 2.538497 9.762650 0.000000 25 C 2.088178 7.684466 5.228557 8.127871 0.000000 26 C 8.980262 3.028767 11.066740 1.400547 9.294859 27 C 8.046615 3.765206 9.704261 1.400300 7.930277 28 C 10.048210 4.410163 12.167546 2.421216 10.158826 29 C 9.220955 4.947443 10.938176 2.420432 8.922982 30 C 10.157068 5.207326 12.109892 2.792406 9.989966 31 C 11.415027 6.621830 13.386606 4.230932 11.102957 32 H 4.775825 4.234043 4.824399 5.696468 5.927215 33 H 3.250049 3.800366 6.104918 4.646879 3.886468 34 H 2.646219 4.411051 5.194132 5.927421 4.133395 35 H 6.316884 4.857182 5.723798 4.842747 6.503366 36 H 5.993229 5.800022 4.322792 6.365290 6.457467 37 H 6.879964 4.686063 5.939183 5.334512 7.534455 38 H 3.771651 5.611053 5.075839 5.596043 3.255408 39 H 4.694637 7.212830 3.374488 7.350478 4.263433 40 H 4.571863 8.505879 2.162053 9.972956 5.820943 41 H 5.658808 9.384055 2.139939 9.782517 5.328241 42 H 1.081188 6.830892 4.883215 8.231178 3.149116 43 H 7.528797 1.079718 9.783841 2.942501 8.467949 44 H 3.131995 8.537370 5.763476 8.743316 1.080288 45 H 9.134215 2.734617 11.312944 2.160690 9.671390 46 H 7.396800 4.023463 8.789862 2.144565 7.164931 47 H 10.926436 5.077193 13.163937 3.406416 11.098688 48 H 9.545022 5.889390 11.089539 3.405710 9.019849 26 27 28 29 30 26 C 0.000000 27 C 2.415715 0.000000 28 C 1.385744 2.790826 0.000000 29 C 2.788606 1.386835 2.426081 0.000000 30 C 2.407787 2.409177 1.399699 1.398789 0.000000 31 C 3.722389 3.724783 2.455823 2.456933 1.438527 32 H 6.808765 6.143411 8.076524 7.522147 8.388446 33 H 5.755014 4.908483 6.846413 6.149875 7.016042 34 H 6.962652 6.385107 8.189951 7.703872 8.516474 35 H 6.162391 4.636307 7.099597 5.818228 6.952406 36 H 7.643162 6.328813 8.695991 7.561634 8.660665 37 H 6.466070 5.532604 7.557718 6.772555 7.691578 38 H 6.936685 5.225875 7.791816 6.310740 7.519781 39 H 8.741366 6.936151 9.624933 8.014041 9.302160 40 H 11.144704 10.212226 12.378200 11.542939 12.560869 41 H 11.163409 9.420690 12.093979 10.499995 11.792773 42 H 9.247825 8.546764 10.396460 9.776709 10.636682 43 H 2.923146 4.302640 4.254142 5.302026 5.282096 44 H 9.916260 8.401447 10.678586 9.283853 10.389184 45 H 1.084865 3.402919 2.135108 3.873328 3.387071 46 H 3.392608 1.083822 3.874530 2.151524 3.397292 47 H 2.150525 3.874969 1.084191 3.406128 2.154544 48 H 3.872837 2.151067 3.406006 1.084270 2.153236 31 32 33 34 35 31 C 0.000000 32 H 9.797501 0.000000 33 H 8.339596 3.341099 0.000000 34 H 9.893638 2.573898 1.783489 0.000000 35 H 8.200807 3.061801 4.238038 4.687762 0.000000 36 H 9.943574 2.509470 4.736637 4.532783 1.778526 37 H 9.004073 2.491898 4.900952 4.835137 1.775140 38 H 8.697287 4.037876 2.548223 3.499450 3.434308 39 H 10.458334 4.277211 4.511645 4.671431 3.439779 40 H 13.925338 4.518398 6.127580 4.698699 6.488586 41 H 12.943005 5.762886 6.580660 6.223592 5.502133 42 H 11.941955 4.683553 3.643242 2.539212 6.703582 43 H 6.625170 5.171921 4.617367 5.173099 5.919681 44 H 11.412963 6.866919 4.775101 5.184959 7.118244 45 H 4.588791 6.832662 5.972623 6.974677 6.619501 46 H 4.605522 5.574711 4.395883 5.879507 3.792713 47 H 2.671243 8.955764 7.747475 9.034685 8.115342 48 H 2.672548 8.056154 6.630559 8.241440 6.046856 36 37 38 39 40 36 H 0.000000 37 H 1.774999 0.000000 38 H 3.946257 4.791483 0.000000 39 H 3.052802 4.605970 2.415311 0.000000 40 H 5.022570 6.229295 5.996933 4.954916 0.000000 41 H 4.444351 6.216467 4.751287 2.506527 4.295010 42 H 6.218722 6.997798 4.581347 5.353855 4.197911 43 H 6.846046 5.664878 6.588345 8.267779 9.343752 44 H 7.141288 8.294844 3.774401 4.628488 6.596451 45 H 7.947297 6.666480 7.464266 9.247012 11.185502 46 H 5.505349 4.937075 4.298190 5.910907 9.445969 47 H 9.679065 8.465136 8.828850 10.685858 13.288426 48 H 7.813321 7.194925 6.397972 7.991102 11.882412 41 42 43 44 45 41 H 0.000000 42 H 6.137580 0.000000 43 H 10.425561 7.479336 0.000000 44 H 5.536093 4.164873 9.323974 0.000000 45 H 11.601830 9.279242 2.277419 10.372127 0.000000 46 H 8.396494 7.964281 4.766779 7.605536 4.292414 47 H 13.148112 11.228051 4.714370 11.628403 2.464826 48 H 10.444415 10.192234 6.321492 9.265196 4.957522 46 47 48 46 H 0.000000 47 H 4.958696 0.000000 48 H 2.489782 4.297363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890519 0.0620391 0.0600053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6058823905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000006 0.000021 0.000049 Rot= 1.000000 0.000007 0.000002 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3684 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3137 2897. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193045 A.U. after 6 cycles NFock= 6 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 0.000006435 -0.000009154 0.000005610 2 9 0.000000676 -0.000004348 -0.000006039 3 9 -0.000003779 0.000000187 -0.000002951 4 8 -0.000001208 0.000004199 0.000001151 5 7 0.000006294 0.000001558 -0.000002130 6 7 0.000005957 -0.000004602 -0.000011742 7 7 -0.000010282 -0.000014661 0.000003691 8 7 -0.000011675 0.000015181 0.000009355 9 7 -0.000000720 0.000004035 -0.000014733 10 6 -0.000000641 0.000001907 -0.000000748 11 6 -0.000002168 0.000000145 -0.000003307 12 6 0.000004951 -0.000001964 0.000002925 13 6 0.000002715 0.000005132 0.000009678 14 6 0.000002063 0.000005801 0.000002415 15 6 0.000000209 0.000004373 -0.000003280 16 6 0.000005401 0.000004357 -0.000000710 17 6 0.000001769 -0.000000541 0.000003008 18 6 0.000002463 -0.000002080 -0.000001929 19 6 -0.000002242 -0.000001461 -0.000003560 20 6 0.000001220 0.000003840 -0.000002231 21 6 0.000001832 -0.000003022 -0.000008979 22 6 -0.000007066 -0.000000219 -0.000002155 23 6 0.000004451 0.000000648 0.000003498 24 6 -0.000006845 0.000004075 -0.000005003 25 6 0.000004863 -0.000001876 0.000009700 26 6 -0.000007154 -0.000003591 0.000002070 27 6 -0.000002682 -0.000005054 0.000012151 28 6 0.000014673 0.000003862 -0.000006288 29 6 0.000000967 0.000003708 -0.000002391 30 6 -0.000009378 -0.000000281 -0.000009047 31 6 0.000008433 -0.000000590 0.000033348 32 1 -0.000001710 -0.000003119 -0.000003217 33 1 -0.000002496 -0.000002283 0.000002272 34 1 -0.000000034 -0.000004996 0.000000398 35 1 -0.000000356 0.000001102 -0.000003013 36 1 0.000000065 0.000002206 -0.000002111 37 1 0.000001059 -0.000000047 -0.000003307 38 1 -0.000001104 0.000000130 0.000000208 39 1 -0.000001291 0.000001566 -0.000002432 40 1 0.000000319 -0.000001205 -0.000002211 41 1 0.000001005 0.000003199 -0.000000086 42 1 0.000000410 -0.000006097 -0.000001210 43 1 -0.000003499 -0.000003585 -0.000000287 44 1 -0.000000359 0.000000842 0.000006080 45 1 0.000001000 -0.000000453 -0.000004412 46 1 -0.000001287 0.000001912 0.000000134 47 1 -0.000001385 -0.000000618 -0.000001912 48 1 0.000000132 0.000001884 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033348 RMS 0.000005561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031914 RMS 0.000003657 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= -2.70D-08 DEPred=-3.67D-08 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.95D-03 DXMaxT set to 1.62D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00307 0.00352 0.00543 0.00726 0.00805 Eigenvalues --- 0.00965 0.01096 0.01271 0.01378 0.01506 Eigenvalues --- 0.01578 0.01689 0.01701 0.01793 0.01987 Eigenvalues --- 0.02093 0.02103 0.02137 0.02149 0.02155 Eigenvalues --- 0.02183 0.02184 0.02189 0.02194 0.02209 Eigenvalues --- 0.02215 0.02225 0.02236 0.02245 0.02272 Eigenvalues --- 0.02277 0.02288 0.02395 0.02494 0.02517 Eigenvalues --- 0.02559 0.02759 0.03908 0.04247 0.04877 Eigenvalues --- 0.05118 0.05471 0.05649 0.05744 0.05863 Eigenvalues --- 0.06373 0.06988 0.07834 0.09246 0.12536 Eigenvalues --- 0.14665 0.15850 0.15982 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16027 0.16090 0.16202 0.16850 Eigenvalues --- 0.17520 0.19070 0.20245 0.21891 0.22299 Eigenvalues --- 0.22590 0.23163 0.23485 0.23661 0.23949 Eigenvalues --- 0.24225 0.24586 0.24679 0.24904 0.24966 Eigenvalues --- 0.24999 0.25034 0.25236 0.25893 0.26786 Eigenvalues --- 0.28383 0.28888 0.29338 0.29644 0.30410 Eigenvalues --- 0.31249 0.32409 0.33289 0.33792 0.34385 Eigenvalues --- 0.34479 0.34563 0.34578 0.34846 0.35274 Eigenvalues --- 0.35410 0.35479 0.35495 0.35508 0.35588 Eigenvalues --- 0.35614 0.35699 0.35888 0.36029 0.36158 Eigenvalues --- 0.36512 0.39613 0.39957 0.41897 0.42499 Eigenvalues --- 0.42969 0.43636 0.45065 0.45721 0.46271 Eigenvalues --- 0.46618 0.46919 0.47303 0.47447 0.47609 Eigenvalues --- 0.47949 0.48189 0.49320 0.49793 0.52713 Eigenvalues --- 0.52893 0.53680 0.54961 0.56575 0.60843 Eigenvalues --- 0.62098 0.65647 1.29504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.55494604D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.34074 0.15241 -0.35852 -0.13111 -0.00887 RFO-DIIS coefs: 0.00534 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037688 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30085 0.00001 0.00001 -0.00003 -0.00001 3.30084 R2 3.24432 -0.00001 0.00005 -0.00006 -0.00000 3.24432 R3 2.55687 -0.00000 0.00001 -0.00003 -0.00001 2.55686 R4 2.52930 0.00000 -0.00005 0.00006 0.00000 2.52930 R5 2.65589 -0.00000 -0.00001 0.00002 0.00001 2.65591 R6 1.83930 -0.00000 0.00001 -0.00000 0.00001 1.83931 R7 2.54854 -0.00001 0.00004 -0.00005 -0.00001 2.54853 R8 2.73954 0.00000 -0.00004 0.00006 0.00002 2.73955 R9 2.53768 0.00000 0.00002 -0.00002 0.00000 2.53768 R10 2.44625 0.00000 -0.00002 0.00003 0.00001 2.44626 R11 2.60784 -0.00000 0.00000 -0.00001 -0.00001 2.60784 R12 2.49871 0.00000 -0.00001 0.00001 0.00001 2.49872 R13 2.49572 0.00001 -0.00002 0.00003 0.00001 2.49573 R14 2.56029 0.00000 -0.00001 -0.00000 -0.00001 2.56028 R15 2.18759 0.00001 -0.00000 0.00001 0.00000 2.18759 R16 2.94055 0.00000 0.00010 -0.00010 -0.00000 2.94054 R17 2.92458 -0.00001 0.00002 -0.00000 0.00002 2.92460 R18 2.89466 -0.00001 0.00004 -0.00005 -0.00001 2.89465 R19 2.89261 -0.00001 0.00005 -0.00005 -0.00001 2.89260 R20 2.84766 -0.00000 0.00003 -0.00002 0.00001 2.84767 R21 2.07026 0.00000 -0.00001 0.00001 -0.00000 2.07025 R22 2.06539 -0.00000 0.00001 -0.00001 -0.00000 2.06539 R23 2.05999 0.00000 -0.00001 0.00001 -0.00000 2.05998 R24 2.63251 -0.00001 0.00003 -0.00002 0.00001 2.63252 R25 2.63683 -0.00000 0.00001 -0.00001 -0.00001 2.63683 R26 2.06048 -0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00001 0.00001 -0.00001 2.06443 R28 2.06373 0.00000 -0.00001 0.00001 -0.00000 2.06372 R29 2.61469 0.00000 -0.00003 0.00002 -0.00001 2.61468 R30 2.62998 -0.00000 -0.00000 0.00001 0.00001 2.62998 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00001 0.00002 0.00000 2.58535 R33 2.78730 -0.00001 0.00003 -0.00003 0.00000 2.78731 R34 2.62079 -0.00000 0.00004 -0.00002 0.00001 2.62080 R35 2.04576 -0.00000 0.00001 -0.00001 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00001 -0.00001 2.61829 R37 2.04688 -0.00000 0.00001 -0.00001 0.00000 2.04688 R38 2.04315 -0.00000 0.00001 -0.00001 -0.00001 2.04314 R39 2.04037 -0.00000 0.00001 -0.00001 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00001 0.00001 2.64666 R41 2.64618 -0.00001 0.00006 -0.00005 0.00001 2.64619 R42 2.04145 -0.00000 0.00001 -0.00001 -0.00000 2.04145 R43 2.61868 0.00001 -0.00004 0.00003 -0.00000 2.61867 R44 2.05010 -0.00000 0.00001 -0.00002 -0.00001 2.05009 R45 2.62074 0.00000 -0.00003 0.00003 -0.00000 2.62074 R46 2.04813 0.00000 -0.00001 0.00001 -0.00001 2.04812 R47 2.64505 -0.00001 0.00004 -0.00003 0.00001 2.64506 R48 2.04882 -0.00000 0.00001 -0.00001 0.00000 2.04882 R49 2.64333 0.00000 0.00001 -0.00000 0.00000 2.64333 R50 2.04897 -0.00000 0.00002 -0.00002 0.00000 2.04897 R51 2.71842 -0.00000 -0.00002 0.00001 -0.00001 2.71841 A1 1.55922 -0.00000 0.00002 -0.00002 0.00000 1.55922 A2 1.87741 0.00000 -0.00002 -0.00003 -0.00006 1.87735 A3 2.09669 0.00000 0.00001 0.00003 0.00004 2.09672 A4 1.91200 -0.00000 0.00002 -0.00003 -0.00001 1.91199 A5 2.26578 0.00000 -0.00002 0.00000 -0.00002 2.26576 A6 1.95216 -0.00001 0.00006 -0.00007 -0.00001 1.95215 A7 1.79188 0.00000 0.00003 -0.00004 -0.00000 1.79188 A8 1.79072 -0.00001 0.00012 -0.00015 -0.00003 1.79069 A9 1.87114 0.00000 0.00003 -0.00004 -0.00001 1.87113 A10 1.90138 0.00000 -0.00005 0.00005 -0.00000 1.90138 A11 1.93039 0.00000 -0.00001 0.00004 0.00003 1.93042 A12 1.92153 0.00000 -0.00002 0.00001 -0.00000 1.92153 A13 1.90914 -0.00000 0.00002 -0.00004 -0.00002 1.90912 A14 1.92941 -0.00000 0.00002 -0.00002 0.00001 1.92942 A15 1.93839 0.00000 0.00001 -0.00001 0.00001 1.93839 A16 1.94705 0.00000 -0.00001 0.00002 0.00000 1.94705 A17 1.85798 -0.00000 -0.00003 0.00001 -0.00002 1.85796 A18 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91580 0.00000 0.00005 -0.00004 0.00001 1.91581 A20 1.88354 0.00000 -0.00002 0.00003 0.00001 1.88355 A21 1.92881 -0.00001 -0.00004 0.00004 -0.00000 1.92881 A22 1.90052 0.00000 0.00005 -0.00001 0.00004 1.90055 A23 1.87867 0.00000 -0.00002 -0.00001 -0.00003 1.87864 A24 1.89045 0.00000 -0.00001 0.00001 -0.00001 1.89044 A25 1.95262 0.00000 0.00001 -0.00001 0.00000 1.95263 A26 1.91227 -0.00000 0.00002 -0.00002 -0.00000 1.91227 A27 2.13439 -0.00000 -0.00000 -0.00004 -0.00004 2.13435 A28 2.11377 -0.00000 -0.00000 0.00003 0.00003 2.11380 A29 2.03502 0.00000 0.00000 0.00000 0.00001 2.03503 A30 1.91282 0.00000 -0.00005 0.00006 0.00001 1.91283 A31 1.92928 -0.00000 0.00003 -0.00003 -0.00001 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00001 1.91980 A33 1.90473 -0.00000 0.00003 -0.00002 0.00000 1.90473 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98867 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0.00002 1.92692 A55 2.13883 -0.00001 0.00006 -0.00006 0.00000 2.13883 A56 2.21744 -0.00000 0.00003 -0.00005 -0.00003 2.21742 A57 1.92189 0.00000 -0.00002 0.00001 -0.00000 1.92188 A58 2.11154 -0.00000 0.00004 -0.00006 -0.00001 2.11153 A59 2.24971 0.00000 -0.00003 0.00004 0.00002 2.24973 A60 2.06749 0.00000 -0.00000 -0.00001 -0.00001 2.06748 A61 2.08330 -0.00000 0.00002 -0.00002 0.00000 2.08330 A62 2.13239 -0.00000 -0.00002 0.00002 0.00001 2.13240 A63 2.12014 0.00001 -0.00004 0.00003 -0.00001 2.12013 A64 2.08269 -0.00000 0.00001 -0.00001 0.00000 2.08269 A65 2.08036 -0.00000 0.00002 -0.00002 0.00000 2.08036 A66 2.00306 0.00001 -0.00009 0.00011 0.00002 2.00308 A67 2.12425 -0.00000 0.00002 -0.00004 -0.00002 2.12423 A68 2.15586 -0.00000 0.00007 -0.00007 0.00000 2.15586 A69 2.10624 0.00000 -0.00001 0.00001 0.00000 2.10624 A70 2.09847 0.00000 -0.00001 0.00001 0.00001 2.09848 A71 2.07839 -0.00000 0.00002 -0.00003 -0.00001 2.07838 A72 2.10404 0.00000 -0.00003 0.00002 -0.00000 2.10404 A73 2.07396 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Maximum Force 0.000032 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001883 0.000006 NO RMS Displacement 0.000377 0.000004 NO Predicted change in Energy=-2.205155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742437 -1.575011 2.611192 2 9 0 -3.548935 -0.892920 1.752638 3 9 0 -6.948375 -0.977040 -1.461322 4 8 0 -0.786642 0.285478 -1.240474 5 7 0 -2.176604 2.001817 0.772010 6 7 0 1.562181 -1.048714 0.241993 7 7 0 -1.970244 2.735732 -0.340451 8 7 0 -3.793560 3.474754 0.761544 9 7 0 8.674408 0.822406 -1.718659 10 6 0 -1.503622 -0.190043 -0.129126 11 6 0 -0.871332 -1.552299 0.278074 12 6 0 -1.367146 0.827001 1.029389 13 6 0 -2.977625 -0.400911 -0.488575 14 6 0 -0.777609 -2.496251 -0.923262 15 6 0 0.491070 -1.367984 0.895088 16 6 0 -3.933603 -0.747412 0.463628 17 6 0 -3.427252 -0.257062 -1.801642 18 6 0 2.658366 -0.942714 1.073597 19 6 0 -5.271710 -0.946323 0.173227 20 6 0 -4.761811 -0.448808 -2.146737 21 6 0 -3.273973 2.445766 1.406068 22 6 0 2.401205 -1.188972 2.394563 23 6 0 -5.660442 -0.789915 -1.148828 24 6 0 3.961525 -0.575001 0.488681 25 6 0 -2.963271 3.607919 -0.300760 26 6 0 5.147346 -0.668129 1.228073 27 6 0 4.015829 -0.121991 -0.835208 28 6 0 6.361433 -0.307717 0.665599 29 6 0 5.226261 0.239341 -1.407574 30 6 0 6.403066 0.148956 -0.656857 31 6 0 7.661490 0.522047 -1.245510 32 1 0 -1.530156 -1.985120 1.038867 33 1 0 -0.318880 1.128090 1.100366 34 1 0 -1.690902 0.404774 1.980817 35 1 0 -0.106533 -2.071715 -1.670461 36 1 0 -1.762868 -2.646078 -1.370765 37 1 0 -0.385867 -3.465365 -0.607056 38 1 0 -1.007288 1.226940 -1.351447 39 1 0 -2.700799 0.003190 -2.562552 40 1 0 -5.980610 -1.210298 0.947655 41 1 0 -5.109366 -0.338123 -3.166636 42 1 0 -3.641150 1.995394 2.317828 43 1 0 3.078683 -1.156789 3.234670 44 1 0 -3.084953 4.364841 -1.061866 45 1 0 5.127651 -1.037784 2.247824 46 1 0 3.095252 -0.056996 -1.403519 47 1 0 7.278814 -0.382666 1.238543 48 1 0 5.267710 0.592521 -2.431872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429248 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542558 4.240001 6.293623 0.000000 5 N 4.969617 3.350287 6.052368 2.987960 0.000000 6 N 2.561655 5.331963 8.679631 3.081355 4.854397 7 N 5.886709 4.476650 6.310532 2.866129 1.348623 8 N 7.035382 4.485386 5.891729 4.818829 2.187281 9 N 9.349406 12.821949 15.728179 9.488331 11.195486 10 C 3.804243 2.866771 5.660340 1.405445 2.463574 11 C 2.836936 3.127088 6.347195 2.385495 3.818305 12 C 3.566806 2.870788 6.372467 2.404685 1.449709 13 C 4.982563 2.364637 4.128561 2.415966 2.829101 14 C 3.956209 4.172692 6.377764 2.799772 5.006371 15 C 1.746729 4.157249 7.813504 2.987827 4.299673 16 C 5.211746 1.353029 3.584273 3.724808 3.277256 17 C 6.212600 3.612760 3.610055 2.753558 3.645591 18 C 2.536687 6.244530 9.935616 4.327986 5.669052 19 C 6.519885 2.337809 2.341772 4.861247 4.316220 20 C 7.362267 4.107728 2.351571 4.142760 4.605208 21 C 5.809520 3.367869 5.782626 4.225854 1.342885 22 C 1.716818 5.991984 10.115701 5.054687 5.811209 23 C 7.466658 3.589927 1.338447 4.991873 4.860094 24 C 3.983415 7.622707 11.090088 5.125962 6.663099 25 C 7.005320 4.981666 6.184644 4.081592 2.085484 26 C 4.705175 8.714987 12.394949 6.497331 7.808768 27 C 4.970316 8.032243 11.015303 4.836734 6.740915 28 C 6.079842 9.986967 13.495287 7.421588 8.845527 29 C 6.288643 9.395372 12.235368 6.015401 7.915763 30 C 6.759802 10.292399 13.422966 7.214648 8.893002 31 C 8.194211 11.690366 14.688159 8.451445 10.151266 32 H 2.793757 2.403713 6.051798 3.302094 4.047811 33 H 3.273491 3.865643 7.412424 2.531468 2.079027 34 H 3.199698 2.277797 6.434186 3.347930 2.060986 35 H 4.393179 4.995728 6.932017 2.490742 5.181169 36 H 4.824907 4.002405 5.448245 3.092574 5.134743 37 H 3.899183 4.710693 7.070222 3.825005 5.915964 38 H 5.158971 4.537524 6.337675 0.973319 2.544956 39 H 6.412037 4.488119 4.496161 2.343411 3.922830 40 H 6.935397 2.581041 2.606559 5.831172 4.981867 41 H 8.316056 5.190569 2.588101 4.773356 5.439609 42 H 5.661244 2.944537 5.835673 4.871708 2.129434 43 H 2.453911 6.796423 11.073687 6.086689 6.607536 44 H 7.963801 5.981703 6.604642 4.685652 3.126033 45 H 4.432916 8.691912 12.632967 6.992718 8.047940 46 H 4.894692 7.403061 10.085845 3.900381 6.063341 47 H 6.784547 10.851949 14.493291 8.464250 9.762599 48 H 7.113986 9.871671 12.354685 6.178097 8.226104 6 7 8 9 10 6 N 0.000000 7 N 5.209539 0.000000 8 N 7.029627 2.255001 0.000000 9 N 7.611112 10.902701 12.986015 0.000000 10 C 3.205339 2.970278 4.412238 10.351037 0.000000 11 C 2.485334 4.469608 5.834760 10.037297 1.556068 12 C 3.566407 2.425580 3.601364 10.410792 1.547631 13 C 4.643622 3.297770 4.153231 11.780471 1.531781 14 C 2.987943 5.397748 6.898365 10.049218 2.544866 15 C 1.294506 4.942176 6.467457 8.865467 2.532856 16 C 5.508498 4.078433 4.234980 12.891418 2.562582 17 C 5.449550 3.635211 4.542087 12.149992 2.549931 18 C 1.380008 6.079023 7.825519 6.863317 4.397181 19 C 6.835005 4.972029 4.698614 14.184564 3.855109 20 C 6.786664 4.603999 4.978951 13.503009 3.841030 21 C 6.079050 2.198663 1.320681 12.456445 3.526819 22 C 2.314561 6.480213 7.924153 7.766423 4.755475 23 C 7.359867 5.167322 5.032114 14.436489 4.321896 24 C 2.458070 6.843558 8.753074 5.388541 5.513412 25 C 6.516021 1.322267 1.354844 12.050108 4.072413 26 C 3.737727 8.044043 9.865137 4.831676 6.804847 27 C 2.835412 6.651649 8.744869 4.834742 5.564847 28 C 4.874560 8.927013 10.836982 3.508806 7.905981 29 C 4.219672 7.691579 9.824975 3.510906 6.863681 30 C 5.067199 8.769483 10.818686 2.596143 7.931528 31 C 6.471594 9.924204 11.998538 1.157622 9.260274 32 H 3.327825 4.937878 5.916936 10.937061 2.141779 33 H 3.002278 2.717990 4.206546 9.429718 2.157021 34 H 3.964680 3.301466 3.915683 11.013637 2.200169 35 H 2.736534 5.324837 7.090284 9.245712 2.805042 36 H 4.025980 5.483468 6.792278 11.004006 2.764233 37 H 3.218071 6.405851 7.851795 10.085100 3.493641 38 H 3.784155 2.055687 4.157007 9.697100 1.936042 39 H 5.210084 3.596975 4.929047 11.435848 2.718847 40 H 7.577451 5.771777 5.173736 15.033652 4.716333 41 H 7.525506 5.223982 5.630273 13.908124 4.716967 42 H 6.375762 3.225907 2.152616 13.013151 3.915705 43 H 3.356720 7.309232 8.648426 7.730771 5.766042 44 H 7.252757 2.101670 2.149233 12.298895 4.910965 45 H 4.090972 8.445040 10.107424 5.636735 7.095234 46 H 2.457950 5.881215 8.038438 5.656823 4.774036 47 H 5.840944 9.887503 11.734764 3.484957 8.890378 48 H 4.855322 7.832967 10.030543 3.488139 7.194859 11 12 13 14 15 11 C 0.000000 12 C 2.543890 0.000000 13 C 2.519905 2.530934 0.000000 14 C 1.530698 3.899283 3.069116 0.000000 15 C 1.506923 2.879056 3.857668 2.487755 0.000000 16 C 3.171715 3.063587 1.393071 3.865514 4.488763 17 C 3.540563 3.665237 1.395350 3.578565 4.884644 18 C 3.669225 4.397566 5.873528 4.266948 2.215827 19 C 4.443145 4.373022 2.449139 4.878679 5.823102 20 C 4.715213 4.820707 2.436209 4.643574 6.139246 21 C 4.798915 2.529481 3.432356 6.006758 5.383432 22 C 3.914209 4.486459 6.153482 4.777217 2.434972 23 C 5.054983 5.078527 2.790119 5.177308 6.507907 24 C 4.935176 5.536488 7.009789 5.305108 3.583021 25 C 5.598135 3.471371 4.013253 6.513488 6.174313 26 C 6.157007 6.686815 8.308637 6.563182 4.720337 27 C 5.212439 5.775268 7.007593 5.349945 4.119508 28 C 7.349289 7.819901 9.410569 7.634139 5.969757 29 C 6.575106 7.053874 8.279990 6.615472 5.505250 30 C 7.528959 7.979934 9.398300 7.657035 6.297724 31 C 8.912534 9.315816 10.705867 8.968409 7.718115 32 H 1.095532 2.816858 2.634002 2.162760 2.118227 33 H 2.857596 1.092956 3.454201 4.176285 2.632213 34 H 2.720509 1.090096 2.898738 4.205202 3.013716 35 H 2.156733 4.157029 3.525849 1.090358 2.726611 36 H 2.170221 4.240238 2.700865 1.092448 3.442071 37 H 2.163088 4.697368 4.015237 1.092076 2.724786 38 H 3.224593 2.440866 2.697532 3.754764 3.745081 39 H 3.719631 3.919099 2.131035 3.554312 4.901369 40 H 5.164303 5.043939 3.425753 5.676727 6.473814 41 H 5.594746 5.741807 3.423488 5.334263 6.994505 42 H 4.941520 2.862920 3.749459 6.235335 5.514685 43 H 4.949798 5.344538 7.149320 5.826967 3.494852 44 H 6.458182 4.454270 4.801310 7.240003 7.034408 45 H 6.335016 6.866177 8.578403 6.859665 4.841158 46 H 4.560424 5.158825 6.151035 4.602136 3.712687 47 H 8.289477 8.732678 10.400857 8.605033 6.867480 48 H 7.044991 7.487097 8.529295 6.954301 6.142356 16 17 18 19 20 16 C 0.000000 17 C 2.372401 0.000000 18 C 6.623009 6.765490 0.000000 19 C 1.383630 2.788766 7.981027 0.000000 20 C 2.754832 1.391728 8.103920 2.426880 0.000000 21 C 3.394067 4.197401 6.839954 4.125181 4.818158 22 C 6.637264 7.242065 1.368110 7.991673 8.513522 23 C 2.363006 2.386889 8.611915 1.386868 1.385537 24 C 7.897049 7.742137 1.474979 9.246081 9.113613 25 C 4.527112 4.172050 7.362060 5.127833 4.806185 26 C 9.113413 9.103399 2.508841 10.476012 10.470380 27 C 8.079084 7.506776 2.481901 9.378425 8.881097 28 C 10.306400 10.094959 3.779205 11.661058 11.474132 29 C 9.400967 8.676692 3.761323 10.682328 10.038999 30 C 10.435788 9.905076 4.267200 11.755385 11.279696 31 C 11.788930 11.129982 5.705702 13.093380 12.493726 32 H 2.763942 3.828008 4.316426 3.978399 4.790816 33 H 4.121791 4.472390 3.626699 5.449156 5.724502 34 H 2.942635 4.214253 4.642726 4.232615 5.214958 35 H 4.577617 3.786469 4.055757 5.598638 4.953007 36 H 3.417897 2.943336 5.331385 4.193454 3.797866 37 H 4.595656 4.579330 4.296012 5.552106 5.533454 38 H 3.969368 2.874223 4.901557 5.023246 4.187728 39 H 3.352756 1.083719 6.544995 3.872421 2.150576 40 H 2.153784 3.871296 8.644036 1.082572 3.411832 41 H 3.837806 2.167784 8.870331 3.398668 1.083162 42 H 3.323639 4.699930 7.061479 3.988952 5.211751 43 H 7.551053 8.276541 2.211951 8.896392 9.535939 44 H 5.402081 4.693232 8.106545 5.875017 5.211528 45 H 9.239804 9.497055 2.735912 10.604670 10.837921 46 H 7.305320 6.537704 2.666734 8.560554 7.901856 47 H 11.245080 11.130065 4.657189 12.608262 12.507644 48 H 9.738763 8.759072 4.631840 10.965125 10.087466 21 22 23 24 25 21 C 0.000000 22 C 6.811467 0.000000 23 C 4.763650 8.815045 0.000000 24 C 7.894242 2.538493 9.762677 0.000000 25 C 2.088156 7.684564 5.228279 8.128520 0.000000 26 C 8.980347 3.028740 11.066742 1.400552 9.295377 27 C 8.047229 3.765220 9.704365 1.400303 7.931311 28 C 10.048433 4.410140 12.167585 2.421219 10.159535 29 C 9.221652 4.947450 10.938309 2.420432 8.924168 30 C 10.157562 5.207313 12.109985 2.792399 9.990971 31 C 11.415599 6.621807 13.386727 4.230919 11.104085 32 H 4.775823 4.234072 4.824291 5.696464 5.927099 33 H 3.249968 3.800340 6.104908 4.647209 3.886580 34 H 2.646147 4.410958 5.194151 5.927593 4.133358 35 H 6.317067 4.857202 5.723724 4.842638 6.503482 36 H 5.993423 5.800031 4.322693 6.365184 6.457427 37 H 6.880065 4.686092 5.939081 5.334291 7.534466 38 H 3.771907 5.611333 5.075490 5.596621 3.255591 39 H 4.695173 7.212814 3.374480 7.350570 4.263645 40 H 4.571962 8.505811 2.162053 9.972978 5.820489 41 H 5.659358 9.384005 2.139941 9.782561 5.328248 42 H 1.081185 6.830529 4.883973 8.231244 3.149089 43 H 7.528507 1.079718 9.783760 2.942506 8.467994 44 H 3.131977 8.537545 5.763004 8.744089 1.080287 45 H 9.134055 2.734574 11.312897 2.160695 9.671652 46 H 7.397609 4.023493 8.790006 2.144569 7.166127 47 H 10.926546 5.077163 13.163956 3.406420 11.099303 48 H 9.545923 5.889402 11.089718 3.405710 9.021271 26 27 28 29 30 26 C 0.000000 27 C 2.415725 0.000000 28 C 1.385742 2.790837 0.000000 29 C 2.788614 1.386834 2.426094 0.000000 30 C 2.407783 2.409174 1.399704 1.398791 0.000000 31 C 3.722372 3.724779 2.455808 2.456935 1.438521 32 H 6.808767 6.143400 8.076521 7.522132 8.388431 33 H 5.755202 4.909059 6.846689 6.150466 7.016487 34 H 6.962714 6.385473 8.190088 7.704265 8.516753 35 H 6.162370 4.636048 7.099539 5.817971 6.952241 36 H 7.643121 6.328600 8.695917 7.561410 8.660505 37 H 6.465963 5.532191 7.557543 6.772123 7.691255 38 H 6.937200 5.226646 7.792413 6.311548 7.520496 39 H 8.741447 6.936316 9.625054 8.014239 9.302326 40 H 11.144684 10.212336 12.378216 11.543072 12.560949 41 H 11.163446 9.420799 12.094055 10.500140 11.792893 42 H 9.247680 8.547180 10.396434 9.777183 10.636933 43 H 2.923112 4.302669 4.254116 5.302046 5.282090 44 H 9.916923 8.402627 10.679473 9.285233 10.390391 45 H 1.084861 3.402927 2.135100 3.873333 3.387065 46 H 3.392617 1.083819 3.874538 2.151518 3.397286 47 H 2.150525 3.874980 1.084191 3.406142 2.154552 48 H 3.872845 2.151063 3.406022 1.084270 2.153244 31 32 33 34 35 31 C 0.000000 32 H 9.797481 0.000000 33 H 8.340068 3.341115 0.000000 34 H 9.893947 2.573850 1.783486 0.000000 35 H 8.200633 3.061806 4.238081 4.687756 0.000000 36 H 9.943402 2.509452 4.736659 4.532768 1.778526 37 H 9.003724 2.491904 4.900980 4.835099 1.775139 38 H 8.698035 4.037862 2.548542 3.499610 3.434277 39 H 10.458530 4.277148 4.511752 4.671548 3.439661 40 H 13.925440 4.518319 6.127525 4.698667 6.488555 41 H 12.943160 5.762777 6.580718 6.223669 5.502019 42 H 11.942270 4.683645 3.643062 2.539116 6.703830 43 H 6.625151 5.171951 4.617289 5.172965 5.919713 44 H 11.414326 6.866767 4.775245 5.184923 7.118331 45 H 4.588769 6.832673 5.972635 6.974592 6.619566 46 H 4.605518 5.574703 4.396609 5.879986 3.792331 47 H 2.671229 8.955763 7.747673 9.034758 8.115328 48 H 2.672565 8.056132 6.631255 8.241927 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.774997 0.000000 38 H 3.946080 4.791452 0.000000 39 H 3.052653 4.605838 2.415020 0.000000 40 H 5.022538 6.229253 5.996660 4.954923 0.000000 41 H 4.444193 6.216312 4.750934 2.506513 4.295014 42 H 6.219078 6.997978 4.581630 5.354554 4.198442 43 H 6.846067 5.664935 6.588611 8.267753 9.343665 44 H 7.141171 8.294821 3.774516 4.628568 6.595846 45 H 7.947330 6.666511 7.464664 9.247052 11.185422 46 H 5.505065 4.936549 4.299074 5.911107 9.446131 47 H 9.679026 8.465023 8.829404 10.685967 13.288413 48 H 7.813034 7.194396 6.398860 7.991341 11.882595 41 42 43 44 45 41 H 0.000000 42 H 6.138429 0.000000 43 H 10.425501 7.478837 0.000000 44 H 5.535899 4.164849 9.324110 0.000000 45 H 11.601828 9.278843 2.277344 10.372525 0.000000 46 H 8.396628 7.964913 4.766824 7.606859 4.292423 47 H 13.148179 11.227896 4.714329 11.629204 2.464819 48 H 10.444601 10.192914 6.321521 9.266839 4.957527 46 47 48 46 H 0.000000 47 H 4.958704 0.000000 48 H 2.489771 4.297380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890547 0.0620358 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5997062303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000012 -0.000004 -0.000013 Rot= 1.000000 0.000004 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2822 2551. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2276 86. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193045 A.U. after 6 cycles NFock= 6 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 0.000004928 -0.000006353 0.000006558 2 9 -0.000002707 -0.000004190 -0.000000628 3 9 -0.000002965 0.000001333 -0.000003092 4 8 -0.000013915 0.000006729 0.000003374 5 7 0.000000345 -0.000001127 0.000001662 6 7 -0.000000487 -0.000003200 -0.000004564 7 7 -0.000008415 -0.000008538 0.000002866 8 7 -0.000002190 0.000006872 0.000010110 9 7 0.000010526 0.000000273 0.000017521 10 6 0.000003881 0.000002231 -0.000001117 11 6 0.000001115 0.000001216 -0.000000548 12 6 0.000001463 -0.000000406 -0.000003407 13 6 0.000000867 0.000003468 0.000012880 14 6 0.000002816 0.000005325 0.000003235 15 6 0.000002965 0.000000687 -0.000013584 16 6 0.000009878 0.000004487 -0.000008664 17 6 -0.000000114 0.000001411 0.000003145 18 6 0.000007892 0.000001368 0.000000699 19 6 -0.000008068 -0.000000868 -0.000008203 20 6 0.000003524 0.000003346 -0.000002543 21 6 -0.000001134 -0.000001430 -0.000002176 22 6 -0.000007346 -0.000003006 -0.000003542 23 6 0.000003545 -0.000001638 0.000007974 24 6 -0.000004822 0.000001868 -0.000004639 25 6 0.000006949 -0.000000884 -0.000001212 26 6 -0.000010754 -0.000003502 0.000000038 27 6 0.000000041 -0.000006161 0.000018246 28 6 0.000005538 0.000005222 -0.000012103 29 6 0.000005628 0.000006030 -0.000005755 30 6 0.000008118 -0.000006535 0.000030553 31 6 -0.000016635 0.000008501 -0.000035796 32 1 -0.000000728 -0.000004654 -0.000002365 33 1 -0.000002285 -0.000000288 0.000000494 34 1 0.000001764 -0.000004898 0.000000512 35 1 -0.000000677 0.000001063 -0.000002261 36 1 -0.000001371 0.000001589 -0.000003405 37 1 0.000001256 -0.000000709 -0.000003713 38 1 0.000005564 0.000000065 0.000003065 39 1 0.000000142 0.000001797 -0.000002030 40 1 0.000001589 -0.000001057 -0.000002304 41 1 0.000000876 0.000003074 0.000000914 42 1 -0.000000133 -0.000008823 0.000000110 43 1 -0.000002976 -0.000003370 -0.000001291 44 1 -0.000000973 0.000001898 0.000005728 45 1 -0.000000126 -0.000001578 -0.000002561 46 1 -0.000002654 0.000001638 -0.000000517 47 1 -0.000001667 -0.000000384 -0.000002023 48 1 0.000001929 0.000002109 0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035796 RMS 0.000006534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041725 RMS 0.000004139 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= 2.03D-09 DEPred=-2.21D-08 R=-9.19D-02 Trust test=-9.19D-02 RLast= 1.77D-03 DXMaxT set to 8.12D-02 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00351 0.00540 0.00737 0.00796 Eigenvalues --- 0.00963 0.01095 0.01273 0.01411 0.01506 Eigenvalues --- 0.01589 0.01688 0.01754 0.01793 0.02022 Eigenvalues --- 0.02093 0.02103 0.02149 0.02155 0.02177 Eigenvalues --- 0.02184 0.02185 0.02193 0.02202 0.02209 Eigenvalues --- 0.02215 0.02236 0.02242 0.02271 0.02275 Eigenvalues --- 0.02287 0.02395 0.02476 0.02497 0.02557 Eigenvalues --- 0.02745 0.03138 0.03998 0.04874 0.05121 Eigenvalues --- 0.05464 0.05649 0.05744 0.05855 0.06375 Eigenvalues --- 0.06919 0.07547 0.07883 0.09242 0.12563 Eigenvalues --- 0.14726 0.15870 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16029 0.16095 0.16243 0.16855 Eigenvalues --- 0.17524 0.19062 0.20344 0.21945 0.22309 Eigenvalues --- 0.22614 0.23172 0.23465 0.23692 0.24067 Eigenvalues --- 0.24220 0.24610 0.24690 0.24917 0.24990 Eigenvalues --- 0.25008 0.25161 0.25762 0.25926 0.26770 Eigenvalues --- 0.28173 0.28898 0.29337 0.29761 0.30518 Eigenvalues --- 0.31494 0.32434 0.33168 0.33923 0.34381 Eigenvalues --- 0.34479 0.34566 0.34583 0.34850 0.35268 Eigenvalues --- 0.35398 0.35478 0.35494 0.35503 0.35593 Eigenvalues --- 0.35651 0.35737 0.35881 0.36063 0.36097 Eigenvalues --- 0.36546 0.39608 0.40091 0.41897 0.42514 Eigenvalues --- 0.42969 0.43729 0.45117 0.45763 0.46502 Eigenvalues --- 0.46631 0.47111 0.47398 0.47555 0.47746 Eigenvalues --- 0.48053 0.48473 0.49349 0.50015 0.52640 Eigenvalues --- 0.52989 0.53722 0.54946 0.56511 0.60441 Eigenvalues --- 0.62072 0.65661 1.29493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.31552544D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56354 0.48605 0.02950 -0.04043 -0.02975 RFO-DIIS coefs: -0.00890 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010927 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30084 0.00001 0.00001 0.00001 0.00002 3.30085 R2 3.24432 -0.00001 0.00001 -0.00003 -0.00001 3.24430 R3 2.55686 -0.00000 0.00001 -0.00001 0.00000 2.55686 R4 2.52930 0.00000 -0.00002 0.00002 0.00000 2.52930 R5 2.65591 -0.00001 -0.00001 -0.00000 -0.00001 2.65590 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54853 -0.00000 0.00001 -0.00002 -0.00001 2.54852 R8 2.73955 -0.00000 -0.00002 0.00001 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00001 -0.00000 2.53768 R10 2.44626 -0.00000 -0.00001 0.00001 -0.00000 2.44626 R11 2.60784 0.00000 0.00000 0.00000 0.00000 2.60784 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00001 0.00001 0.00000 2.49573 R14 2.56028 0.00000 -0.00000 0.00001 0.00001 2.56029 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00002 -0.00002 -0.00000 2.94054 R17 2.92460 -0.00001 -0.00000 -0.00002 -0.00003 2.92457 R18 2.89465 -0.00001 0.00001 -0.00002 -0.00002 2.89463 R19 2.89260 -0.00001 0.00001 -0.00002 -0.00001 2.89259 R20 2.84767 -0.00000 0.00000 -0.00001 -0.00001 2.84766 R21 2.07025 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06539 -0.00000 0.00000 -0.00001 -0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63252 -0.00001 -0.00000 -0.00001 -0.00001 2.63251 R25 2.63683 -0.00000 0.00000 -0.00000 -0.00000 2.63683 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61468 0.00001 -0.00000 0.00001 0.00001 2.61469 R30 2.62998 -0.00000 -0.00000 -0.00000 -0.00001 2.62998 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78731 -0.00001 0.00000 -0.00002 -0.00001 2.78729 R34 2.62080 -0.00001 0.00000 -0.00001 -0.00001 2.62079 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 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 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64666 -0.00000 -0.00001 0.00000 -0.00000 2.64666 R41 2.64619 -0.00001 0.00001 -0.00003 -0.00002 2.64617 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61867 0.00001 -0.00001 0.00002 0.00001 2.61869 R44 2.05009 -0.00000 0.00001 -0.00001 -0.00000 2.05009 R45 2.62074 0.00001 -0.00000 0.00001 0.00001 2.62074 R46 2.04812 0.00000 0.00000 0.00000 0.00001 2.04813 R47 2.64506 -0.00001 0.00000 -0.00002 -0.00002 2.64504 R48 2.04882 -0.00000 0.00000 -0.00001 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04897 -0.00000 0.00000 -0.00001 -0.00001 2.04897 R51 2.71841 0.00000 0.00000 0.00000 0.00001 2.71842 A1 1.55922 -0.00000 0.00000 -0.00001 -0.00001 1.55921 A2 1.87735 0.00000 0.00003 -0.00000 0.00003 1.87738 A3 2.09672 -0.00000 -0.00001 -0.00000 -0.00002 2.09671 A4 1.91199 -0.00000 0.00000 -0.00001 -0.00001 1.91198 A5 2.26576 0.00000 0.00001 0.00001 0.00002 2.26578 A6 1.95215 -0.00000 0.00002 -0.00003 -0.00001 1.95214 A7 1.79188 0.00000 0.00001 -0.00001 0.00000 1.79188 A8 1.79069 -0.00000 0.00004 -0.00006 -0.00002 1.79068 A9 1.87113 0.00000 0.00002 0.00000 0.00002 1.87115 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.93042 -0.00000 -0.00001 -0.00001 -0.00002 1.93040 A12 1.92153 0.00000 -0.00000 0.00002 0.00002 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 0.00000 1.90912 A14 1.92942 -0.00000 -0.00001 -0.00002 -0.00002 1.92940 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.94705 0.00000 -0.00000 0.00002 0.00002 1.94707 A17 1.85796 0.00000 0.00000 0.00001 0.00001 1.85797 A18 1.91922 -0.00000 0.00000 -0.00001 -0.00001 1.91922 A19 1.91581 -0.00000 0.00001 -0.00002 -0.00002 1.91579 A20 1.88355 0.00000 -0.00001 0.00001 0.00000 1.88355 A21 1.92881 -0.00001 -0.00000 -0.00002 -0.00002 1.92879 A22 1.90055 0.00000 -0.00000 -0.00001 -0.00001 1.90054 A23 1.87864 0.00001 0.00001 0.00002 0.00003 1.87867 A24 1.89044 0.00000 -0.00000 0.00001 0.00000 1.89044 A25 1.95263 0.00000 -0.00000 0.00000 0.00000 1.95263 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13435 0.00001 0.00001 0.00001 0.00002 2.13438 A28 2.11380 -0.00001 -0.00001 -0.00001 -0.00002 2.11378 A29 2.03503 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91283 0.00000 -0.00002 0.00003 0.00001 1.91283 A31 1.92927 -0.00000 0.00001 -0.00001 -0.00001 1.92927 A32 1.91980 0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90473 -0.00000 0.00001 -0.00001 -0.00000 1.90473 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 -0.00001 0.00002 0.00001 1.98869 A37 2.11517 -0.00001 0.00001 -0.00003 -0.00002 2.11515 A38 2.17933 0.00000 0.00000 0.00001 0.00002 2.17935 A39 2.07469 0.00000 0.00001 -0.00000 0.00000 2.07469 A40 2.04816 -0.00000 -0.00001 -0.00000 -0.00001 2.04815 A41 2.16031 0.00000 -0.00000 0.00000 0.00000 2.16031 A42 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00002 0.00002 0.00000 2.05950 A44 2.09646 -0.00000 0.00002 -0.00003 -0.00000 2.09645 A45 2.00282 -0.00000 -0.00001 0.00001 0.00000 2.00282 A46 2.07371 -0.00000 -0.00000 -0.00001 -0.00001 2.07370 A47 2.20662 0.00000 0.00001 0.00000 0.00001 2.20663 A48 2.04310 0.00000 0.00001 -0.00001 0.00000 2.04310 A49 2.11554 -0.00000 -0.00000 -0.00000 -0.00001 2.11553 A50 2.12455 0.00000 -0.00000 0.00001 0.00001 2.12456 A51 2.06834 0.00000 0.00001 -0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00001 -0.00001 -0.00000 2.12597 A53 2.08888 0.00000 -0.00001 0.00001 0.00000 2.08888 A54 1.92692 0.00000 -0.00003 0.00004 0.00001 1.92694 A55 2.13883 -0.00001 0.00001 -0.00003 -0.00002 2.13881 A56 2.21742 0.00000 0.00002 -0.00000 0.00001 2.21743 A57 1.92188 0.00000 -0.00000 0.00001 0.00001 1.92189 A58 2.11153 -0.00000 0.00002 -0.00003 -0.00001 2.11152 A59 2.24973 0.00000 -0.00001 0.00002 0.00000 2.24973 A60 2.06748 0.00000 0.00000 0.00000 0.00001 2.06749 A61 2.08330 -0.00000 0.00000 -0.00001 -0.00000 2.08330 A62 2.13240 -0.00000 -0.00001 0.00000 -0.00000 2.13240 A63 2.12013 0.00001 0.00000 0.00002 0.00002 2.12015 A64 2.08269 -0.00000 -0.00000 -0.00001 -0.00001 2.08268 A65 2.08036 -0.00000 0.00000 -0.00001 -0.00001 2.08035 A66 2.00308 -0.00000 -0.00003 0.00004 0.00001 2.00308 A67 2.12423 0.00000 0.00002 -0.00001 0.00000 2.12424 A68 2.15586 -0.00000 0.00002 -0.00003 -0.00001 2.15585 A69 2.10624 0.00000 -0.00000 0.00001 0.00000 2.10624 A70 2.09848 -0.00000 -0.00001 0.00000 -0.00000 2.09848 A71 2.07838 -0.00000 0.00001 -0.00001 -0.00000 2.07838 A72 2.10404 0.00000 -0.00001 0.00001 0.00001 2.10405 A73 2.07397 -0.00000 -0.00001 0.00000 -0.00001 2.07396 A74 2.10518 -0.00000 0.00002 -0.00002 -0.00000 2.10518 A75 2.08796 0.00000 0.00001 -0.00001 0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00001 0.00001 -0.00000 2.09055 A78 2.08973 0.00000 0.00001 -0.00001 0.00000 2.08973 A79 2.10380 0.00000 0.00000 0.00000 0.00001 2.10380 A80 2.08966 -0.00000 -0.00001 0.00001 -0.00001 2.08965 A81 2.09801 -0.00000 -0.00001 0.00001 -0.00000 2.09801 A82 2.09124 0.00001 0.00001 -0.00000 0.00001 2.09125 A83 2.09393 -0.00001 0.00000 -0.00000 -0.00000 2.09393 A84 3.14111 -0.00004 -0.00039 -0.00013 -0.00052 3.14060 A85 3.14131 -0.00000 -0.00007 0.00008 0.00001 3.14132 D1 0.00648 0.00000 -0.00002 0.00009 0.00007 0.00655 D2 -3.13254 0.00000 -0.00001 0.00005 0.00004 -3.13250 D3 -0.00681 -0.00000 0.00002 -0.00007 -0.00005 -0.00686 D4 3.12540 -0.00000 0.00001 -0.00005 -0.00004 3.12536 D5 -2.87893 0.00000 0.00018 0.00001 0.00020 -2.87873 D6 -0.79998 0.00001 0.00019 0.00004 0.00023 -0.79975 D7 1.32407 0.00000 0.00017 0.00002 0.00019 1.32427 D8 3.02889 0.00000 -0.00002 0.00009 0.00007 3.02896 D9 0.01531 0.00000 -0.00001 0.00011 0.00010 0.01541 D10 -1.02240 0.00000 -0.00009 0.00004 -0.00005 -1.02245 D11 1.05208 -0.00000 -0.00010 0.00003 -0.00007 1.05201 D12 3.12379 0.00000 -0.00009 0.00003 -0.00006 3.12373 D13 1.96193 0.00000 -0.00011 0.00001 -0.00010 1.96183 D14 -2.24678 -0.00000 -0.00012 0.00000 -0.00011 -2.24690 D15 -0.17507 0.00000 -0.00011 0.00000 -0.00010 -0.17517 D16 -0.02130 -0.00001 0.00000 -0.00012 -0.00012 -0.02142 D17 3.12536 -0.00000 0.00000 -0.00009 -0.00009 3.12528 D18 -3.01866 -0.00000 0.00002 -0.00010 -0.00008 -3.01873 D19 0.12801 -0.00000 0.00002 -0.00006 -0.00004 0.12797 D20 -0.00416 -0.00000 0.00001 -0.00008 -0.00006 -0.00422 D21 3.13475 -0.00000 0.00000 -0.00004 -0.00004 3.13471 D22 -0.00134 0.00000 0.00000 0.00002 0.00002 -0.00132 D23 -3.13400 0.00000 -0.00001 0.00005 0.00004 -3.13396 D24 -0.00486 -0.00000 0.00001 -0.00007 -0.00006 -0.00492 D25 3.13116 -0.00000 0.00000 -0.00005 -0.00005 3.13111 D26 0.01690 0.00000 0.00000 0.00007 0.00008 0.01698 D27 -3.13005 0.00000 0.00000 0.00004 0.00004 -3.13001 D28 -0.00736 -0.00000 -0.00001 -0.00000 -0.00001 -0.00737 D29 3.13992 -0.00000 0.00000 -0.00003 -0.00002 3.13989 D30 -0.90659 0.00000 0.00002 0.00002 0.00003 -0.90656 D31 1.24122 -0.00000 0.00002 0.00002 0.00003 1.24125 D32 -2.99135 0.00000 0.00001 0.00004 0.00005 -2.99130 D33 -2.97252 0.00000 0.00001 -0.00000 0.00001 -2.97251 D34 -0.82471 -0.00000 0.00001 -0.00000 0.00001 -0.82470 D35 1.22591 0.00000 -0.00000 0.00002 0.00002 1.22594 D36 1.18725 0.00000 0.00002 0.00001 0.00002 1.18727 D37 -2.94813 -0.00000 0.00002 0.00001 0.00002 -2.94811 D38 -0.89751 0.00000 0.00001 0.00003 0.00004 -0.89747 D39 1.29238 -0.00000 -0.00002 -0.00000 -0.00002 1.29236 D40 -0.78823 -0.00000 -0.00001 0.00001 0.00000 -0.78823 D41 -2.89773 -0.00000 -0.00001 0.00001 0.00000 -2.89773 D42 -2.94359 0.00000 0.00000 0.00001 0.00002 -2.94357 D43 1.25899 0.00000 0.00001 0.00003 0.00004 1.25903 D44 -0.85052 0.00000 0.00001 0.00003 0.00004 -0.85048 D45 -0.83229 0.00000 0.00000 0.00001 0.00002 -0.83227 D46 -2.91290 0.00000 0.00001 0.00003 0.00004 -2.91286 D47 1.26078 0.00000 0.00001 0.00003 0.00004 1.26082 D48 -3.03436 0.00000 0.00000 0.00001 0.00002 -3.03435 D49 0.11110 0.00000 -0.00002 0.00006 0.00004 0.11114 D50 1.19175 0.00000 -0.00001 0.00001 0.00000 1.19175 D51 -1.94597 0.00000 -0.00004 0.00007 0.00002 -1.94595 D52 -0.92691 -0.00000 -0.00001 -0.00000 -0.00001 -0.92692 D53 2.21855 -0.00000 -0.00004 0.00005 0.00001 2.21857 D54 1.11036 0.00000 0.00003 -0.00005 -0.00002 1.11034 D55 -0.98973 0.00000 0.00003 -0.00005 -0.00001 -0.98974 D56 -3.08466 0.00000 0.00003 -0.00004 -0.00001 -3.08467 D57 -1.05338 -0.00000 0.00004 -0.00007 -0.00003 -1.05341 D58 3.12972 -0.00000 0.00004 -0.00006 -0.00003 3.12969 D59 1.03479 -0.00000 0.00003 -0.00005 -0.00003 1.03476 D60 -3.12300 0.00000 0.00004 -0.00006 -0.00002 -3.12302 D61 1.06010 0.00000 0.00004 -0.00006 -0.00001 1.06008 D62 -1.03483 0.00000 0.00003 -0.00005 -0.00001 -1.03485 D63 1.86281 0.00000 0.00005 0.00003 0.00008 1.86290 D64 -1.27591 0.00000 0.00007 -0.00001 0.00006 -1.27586 D65 -2.26168 0.00000 0.00005 0.00004 0.00009 -2.26159 D66 0.88279 0.00000 0.00007 -0.00000 0.00006 0.88285 D67 -0.17231 -0.00000 0.00006 0.00001 0.00007 -0.17224 D68 2.97215 -0.00000 0.00007 -0.00003 0.00004 2.97219 D69 0.00895 -0.00000 0.00002 -0.00002 -0.00001 0.00894 D70 -3.14064 0.00000 -0.00001 0.00003 0.00002 -3.14063 D71 -3.13634 -0.00000 0.00004 -0.00008 -0.00003 -3.13638 D72 -0.00275 -0.00000 0.00002 -0.00002 -0.00001 -0.00276 D73 3.13813 -0.00000 -0.00000 -0.00001 -0.00001 3.13812 D74 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00602 D75 0.00019 0.00000 -0.00003 0.00004 0.00001 0.00020 D76 -3.13192 0.00000 -0.00003 0.00005 0.00002 -3.13189 D77 3.13680 0.00000 -0.00002 0.00005 0.00003 3.13683 D78 -0.00264 0.00000 -0.00002 0.00004 0.00002 -0.00263 D79 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00310 D80 -3.13635 -0.00000 0.00001 -0.00001 -0.00001 -3.13635 D81 0.00182 -0.00000 0.00002 -0.00003 -0.00001 0.00181 D82 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13373 -0.00000 0.00002 -0.00004 -0.00002 3.13371 D84 -0.00825 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D85 0.00616 0.00000 -0.00002 0.00005 0.00003 0.00619 D86 -3.12510 0.00000 -0.00001 0.00003 0.00002 -3.12508 D87 3.13802 0.00000 -0.00000 0.00001 0.00001 3.13803 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95229 -0.00000 0.00003 -0.00001 0.00002 -2.95227 D90 0.18975 -0.00000 0.00006 -0.00006 0.00000 0.18975 D91 0.19939 0.00000 0.00002 0.00002 0.00004 0.19943 D92 -2.94176 -0.00000 0.00005 -0.00002 0.00002 -2.94173 D93 3.14046 0.00000 0.00001 -0.00001 -0.00000 3.14045 D94 -0.00089 -0.00000 -0.00001 0.00001 0.00000 -0.00089 D95 -0.00329 0.00000 0.00001 -0.00000 0.00001 -0.00329 D96 3.13855 0.00000 -0.00002 0.00002 0.00001 3.13855 D97 3.14038 -0.00000 -0.00002 0.00003 0.00001 3.14038 D98 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D99 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D100 3.14050 -0.00000 0.00002 -0.00002 -0.00001 3.14050 D101 -3.13217 -0.00000 0.00002 -0.00003 -0.00001 -3.13218 D102 0.02415 -0.00000 0.00003 -0.00003 -0.00001 0.02414 D103 0.00897 0.00000 -0.00000 0.00001 0.00001 0.00898 D104 -3.11789 0.00000 0.00000 0.00001 0.00001 -3.11788 D105 3.13372 0.00000 -0.00002 0.00003 0.00001 3.13373 D106 -0.00577 0.00000 -0.00002 0.00003 0.00001 -0.00576 D107 -0.00743 -0.00000 0.00000 -0.00001 -0.00001 -0.00744 D108 3.13626 -0.00000 0.00000 -0.00001 -0.00001 3.13625 D109 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12255 -0.00000 -0.00000 -0.00001 -0.00001 3.12254 D112 -0.01197 0.00000 -0.00000 0.00000 -0.00000 -0.01198 D113 0.00144 0.00000 -0.00000 0.00001 0.00001 0.00145 D114 -3.13881 -0.00000 0.00000 -0.00001 -0.00000 -3.13882 D115 3.14090 0.00000 -0.00000 0.00001 0.00001 3.14090 D116 0.00064 -0.00000 0.00000 -0.00001 -0.00000 0.00064 D117 -0.00164 0.00000 -0.00000 0.00001 0.00000 -0.00164 D118 -3.13978 0.00000 -0.00001 0.00002 0.00001 -3.13977 D119 3.13294 -0.00000 0.00000 -0.00001 -0.00000 3.13294 D120 -0.00520 0.00000 -0.00000 0.00001 0.00000 -0.00520 D121 0.00315 -0.00000 0.00000 -0.00001 -0.00000 0.00315 D122 3.14129 -0.00000 0.00001 -0.00002 -0.00001 3.14128 D123 -3.13977 0.00000 -0.00000 0.00001 0.00001 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000849 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.643300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742454 -1.575225 2.611147 2 9 0 -3.548908 -0.892870 1.752703 3 9 0 -6.948401 -0.976978 -1.461204 4 8 0 -0.786689 0.285436 -1.240525 5 7 0 -2.176568 2.001799 0.771928 6 7 0 1.562187 -1.048769 0.241966 7 7 0 -1.970185 2.735687 -0.340542 8 7 0 -3.793504 3.474774 0.761418 9 7 0 8.674590 0.822468 -1.718210 10 6 0 -1.503608 -0.190064 -0.129135 11 6 0 -0.871337 -1.552330 0.278065 12 6 0 -1.367095 0.827002 1.029339 13 6 0 -2.977623 -0.400898 -0.488521 14 6 0 -0.777658 -2.496289 -0.923260 15 6 0 0.491078 -1.368060 0.895052 16 6 0 -3.933590 -0.747356 0.463697 17 6 0 -3.427266 -0.257082 -1.801585 18 6 0 2.658364 -0.942782 1.073585 19 6 0 -5.271711 -0.946249 0.173321 20 6 0 -4.761832 -0.448806 -2.146656 21 6 0 -3.273985 2.445731 1.405914 22 6 0 2.401196 -1.189099 2.394539 23 6 0 -5.660458 -0.789869 -1.148726 24 6 0 3.961503 -0.575002 0.488683 25 6 0 -2.963170 3.607922 -0.300856 26 6 0 5.147345 -0.668149 1.228035 27 6 0 4.015771 -0.121922 -0.835173 28 6 0 6.361417 -0.307676 0.665549 29 6 0 5.226182 0.239471 -1.407552 30 6 0 6.403009 0.149068 -0.656874 31 6 0 7.661411 0.522212 -1.245552 32 1 0 -1.530161 -1.985146 1.038864 33 1 0 -0.318834 1.128113 1.100261 34 1 0 -1.690802 0.404794 1.980794 35 1 0 -0.106603 -2.071769 -1.670486 36 1 0 -1.762935 -2.646106 -1.370731 37 1 0 -0.385917 -3.465406 -0.607058 38 1 0 -1.007173 1.226945 -1.351403 39 1 0 -2.700818 0.003116 -2.562518 40 1 0 -5.980596 -1.210196 0.947770 41 1 0 -5.109395 -0.338145 -3.166553 42 1 0 -3.641219 1.995310 2.317627 43 1 0 3.078661 -1.156925 3.234654 44 1 0 -3.084803 4.364866 -1.061949 45 1 0 5.127685 -1.037868 2.247762 46 1 0 3.095175 -0.056923 -1.403459 47 1 0 7.278814 -0.382641 1.238461 48 1 0 5.267603 0.592702 -2.431830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429257 0.000000 3 F 8.723026 4.678977 0.000000 4 O 4.542655 4.240009 6.293575 0.000000 5 N 4.969760 3.350275 6.052304 2.987915 0.000000 6 N 2.561668 5.331972 8.679634 3.081412 4.854391 7 N 5.886836 4.476658 6.310499 2.866071 1.348620 8 N 7.035545 4.485396 5.891648 4.818774 2.187292 9 N 9.349388 12.821993 15.728378 9.488539 11.195501 10 C 3.804288 2.866793 5.660336 1.405441 2.463545 11 C 2.836920 3.127113 6.347188 2.385512 3.818293 12 C 3.566933 2.870805 6.372450 2.404672 1.449708 13 C 4.982565 2.364633 4.128566 2.415938 2.829023 14 C 3.956151 4.172716 6.377755 2.799774 5.006337 15 C 1.746737 4.157266 7.813497 2.987881 4.299703 16 C 5.211746 1.353030 3.584279 3.724784 3.277191 17 C 6.212589 3.612754 3.610055 2.753500 3.645512 18 C 2.536689 6.244511 9.935605 4.328050 5.669049 19 C 6.519876 2.337809 2.341774 4.861217 4.316159 20 C 7.362246 4.107722 2.351572 4.142698 4.605126 21 C 5.809686 3.367804 5.782442 4.225773 1.342884 22 C 1.716811 5.991948 10.115666 5.054756 5.811250 23 C 7.466640 3.589923 1.338450 4.991827 4.860022 24 C 3.983413 7.622667 11.090069 5.125996 6.663035 25 C 7.005457 4.981699 6.184641 4.081539 2.085483 26 C 4.705194 8.714963 12.394936 6.497374 7.808736 27 C 4.970293 8.032174 11.015266 4.836721 6.740773 28 C 6.079867 9.986936 13.495269 7.421612 8.845461 29 C 6.288632 9.395297 12.235322 6.015366 7.915595 30 C 6.759811 10.292344 13.422931 7.214638 8.892875 31 C 8.194226 11.690306 14.688114 8.451419 10.151120 32 H 2.793722 2.403742 6.051782 3.302107 4.047818 33 H 3.273705 3.865673 7.412399 2.531456 2.079016 34 H 3.199774 2.277831 6.434204 3.347919 2.061007 35 H 4.393158 4.995747 6.931995 2.490743 5.181129 36 H 4.824843 4.002422 5.448232 3.092564 5.134696 37 H 3.899084 4.710725 7.070221 3.825012 5.915942 38 H 5.158988 4.537566 6.337785 0.973317 2.544881 39 H 6.412027 4.488116 4.496158 2.343344 3.922767 40 H 6.935378 2.581031 2.606567 5.831142 4.981813 41 H 8.316028 5.190561 2.588100 4.773283 5.439527 42 H 5.661400 2.944357 5.835367 4.871597 2.129420 43 H 2.453895 6.796365 11.073637 6.086753 6.607570 44 H 7.963931 5.981759 6.604702 4.685612 3.126033 45 H 4.432951 8.691914 12.632972 6.992789 8.047967 46 H 4.894650 7.402973 10.085795 3.900337 6.063161 47 H 6.784581 10.851928 14.493277 8.464281 9.762554 48 H 7.113966 9.871581 12.354625 6.178032 8.225893 6 7 8 9 10 6 N 0.000000 7 N 5.209517 0.000000 8 N 7.029630 2.255007 0.000000 9 N 7.611181 10.902734 12.986017 0.000000 10 C 3.205338 2.970254 4.412226 10.351140 0.000000 11 C 2.485340 4.469590 5.834763 10.037405 1.556068 12 C 3.566394 2.425566 3.601380 10.410786 1.547618 13 C 4.643621 3.297726 4.153172 11.780612 1.531773 14 C 2.987966 5.397708 6.898337 10.049432 2.544860 15 C 1.294505 4.942191 6.467499 8.865518 2.532866 16 C 5.508501 4.078400 4.234931 12.891519 2.562583 17 C 5.449542 3.635162 4.542011 12.150197 2.549910 18 C 1.380010 6.079009 7.825525 6.863323 4.397173 19 C 6.835012 4.972000 4.698552 14.184694 3.855112 20 C 6.786655 4.603948 4.978858 13.503227 3.841010 21 C 6.079051 2.198653 1.320683 12.456467 3.526758 22 C 2.314562 6.480246 7.924210 7.766374 4.755470 23 C 7.359868 5.167284 5.032032 14.436674 4.321890 24 C 2.458056 6.843478 8.753010 5.388552 5.513376 25 C 6.516002 1.322266 1.354847 12.050108 4.072408 26 C 3.737721 8.043989 9.865106 4.831538 6.804826 27 C 2.835373 6.651485 8.744718 4.834896 5.564771 28 C 4.874551 8.926918 10.836906 3.508604 7.905946 29 C 4.219636 7.691378 9.824782 3.511112 6.863595 30 C 5.067177 8.769324 10.818537 2.596147 7.931464 31 C 6.471570 9.924019 11.998360 1.157623 9.260200 32 H 3.327832 4.937879 5.916961 10.937142 2.141786 33 H 3.002286 2.717934 4.206538 9.429680 2.157010 34 H 3.964631 3.301472 3.915739 11.013556 2.200158 35 H 2.736579 5.324784 7.090242 9.245985 2.805031 36 H 4.026005 5.483425 6.792234 11.004257 2.764228 37 H 3.218088 6.405818 7.851782 10.085302 3.493639 38 H 3.784086 2.055611 4.156968 9.697148 1.936054 39 H 5.210068 3.596936 4.928988 11.436087 2.718820 40 H 7.577453 5.771754 5.173688 15.033750 4.716334 41 H 7.525490 5.223929 5.630176 13.908377 4.716942 42 H 6.375752 3.225891 2.152624 13.013173 3.915594 43 H 3.356720 7.309261 8.648478 7.730671 5.766028 44 H 7.252734 2.101672 2.149230 12.298885 4.910978 45 H 4.090979 8.445045 10.107461 5.636516 7.095242 46 H 2.457892 5.881015 8.038251 5.657054 4.773933 47 H 5.840938 9.887427 11.734712 3.484591 8.890352 48 H 4.855278 7.832716 10.030296 3.488496 7.194751 11 12 13 14 15 11 C 0.000000 12 C 2.543897 0.000000 13 C 2.519898 2.530896 0.000000 14 C 1.530691 3.899274 3.069121 0.000000 15 C 1.506919 2.879087 3.857663 2.487740 0.000000 16 C 3.171725 3.063568 1.393063 3.865530 4.488767 17 C 3.540534 3.665197 1.395349 3.578537 4.884623 18 C 3.669222 4.397546 5.873513 4.266968 2.215821 19 C 4.443152 4.373009 2.449139 4.878691 5.823106 20 C 4.715187 4.820671 2.436208 4.643547 6.139225 21 C 4.798881 2.529490 3.432202 6.006685 5.383464 22 C 3.914188 4.486474 6.153453 4.777200 2.434961 23 C 5.054974 5.078504 2.790121 5.177301 6.507898 24 C 4.935167 5.536414 7.009757 5.305146 3.583005 25 C 5.598135 3.471367 4.013236 6.513466 6.174336 26 C 6.157008 6.686769 8.308615 6.563217 4.720336 27 C 5.212407 5.775128 7.007535 5.349984 4.119465 28 C 7.349288 7.819830 9.410538 7.634182 5.969754 29 C 6.575074 7.053718 8.279922 6.615513 5.505211 30 C 7.528943 7.979814 9.398248 7.657079 6.297704 31 C 8.912515 9.315683 10.705805 8.968451 7.718095 32 H 1.095534 2.816888 2.633988 2.162743 2.118227 33 H 2.857628 1.092954 3.454165 4.176295 2.632290 34 H 2.720504 1.090097 2.898717 4.205192 3.013710 35 H 2.156730 4.157015 3.525848 1.090357 2.726613 36 H 2.170212 4.240225 2.700874 1.092450 3.442056 37 H 2.163085 4.697369 4.015246 1.092077 2.724760 38 H 3.224591 2.440785 2.697612 3.754791 3.745046 39 H 3.719587 3.919061 2.131036 3.554256 4.901338 40 H 5.164309 5.043929 3.425747 5.676738 6.473814 41 H 5.594709 5.741767 3.423485 5.334219 6.994474 42 H 4.941438 2.862912 3.749218 6.235205 5.514695 43 H 4.949773 5.344542 7.149278 5.826949 3.494839 44 H 6.458194 4.454266 4.801335 7.240000 7.034431 45 H 6.335033 6.866183 8.578402 6.859697 4.841175 46 H 4.560371 5.158651 6.150960 4.602166 3.712621 47 H 8.289481 8.732624 10.400832 8.605073 6.867484 48 H 7.044947 7.486909 8.529211 6.954339 6.142306 16 17 18 19 20 16 C 0.000000 17 C 2.372391 0.000000 18 C 6.622991 6.765477 0.000000 19 C 1.383635 2.788760 7.981013 0.000000 20 C 2.754825 1.391725 8.103905 2.426874 0.000000 21 C 3.393915 4.197231 6.839973 4.125012 4.817965 22 C 6.637228 7.242035 1.368110 7.991638 8.513486 23 C 2.363005 2.386888 8.611902 1.386862 1.385538 24 C 7.897013 7.742112 1.474973 9.246054 9.113589 25 C 4.527107 4.172029 7.362040 5.127834 4.806163 26 C 9.113389 9.103380 2.508845 10.475995 10.470360 27 C 8.079020 7.506731 2.481878 9.378373 8.881056 28 C 10.306368 10.094931 3.779214 11.661035 11.474105 29 C 9.400895 8.676635 3.761310 10.682268 10.038946 30 C 10.435734 9.905031 4.267200 11.755341 11.279654 31 C 11.788867 11.129925 5.705707 13.093327 12.493672 32 H 2.763949 3.827972 4.316418 3.978401 4.790781 33 H 4.121778 4.472340 3.626710 5.449145 5.724454 34 H 2.942640 4.214235 4.642653 4.232633 5.214949 35 H 4.577624 3.786433 4.055808 5.598639 4.952969 36 H 3.417912 2.943309 5.331405 4.193461 3.797838 37 H 4.595683 4.579306 4.296026 5.552128 5.533432 38 H 3.969429 2.874343 4.901474 5.023329 4.187843 39 H 3.352747 1.083720 6.544983 3.872415 2.150571 40 H 2.153783 3.871288 8.644013 1.082570 3.411828 41 H 3.837797 2.167780 8.870312 3.398660 1.083160 42 H 3.323364 4.699676 7.061499 3.988649 5.211458 43 H 7.551001 8.276503 2.211950 8.896339 9.535893 44 H 5.402115 4.693266 8.106516 5.875066 5.211569 45 H 9.239805 9.497053 2.735924 10.604675 10.837917 46 H 7.305239 6.537645 2.666702 8.560486 7.901802 47 H 11.245056 11.130040 4.657200 12.608246 12.507620 48 H 9.738675 8.759001 4.631823 10.965050 10.087400 21 22 23 24 25 21 C 0.000000 22 C 6.811538 0.000000 23 C 4.763460 8.815009 0.000000 24 C 7.894201 2.538495 9.762654 0.000000 25 C 2.088147 7.684594 5.228271 8.128426 0.000000 26 C 8.980350 3.028771 11.066726 1.400550 9.295307 27 C 8.047102 3.765203 9.704323 1.400293 7.931131 28 C 10.048401 4.410177 12.167563 2.421226 10.159418 29 C 9.221497 4.947449 10.938257 2.420431 8.923941 30 C 10.157459 5.207333 12.109945 2.792406 9.990782 31 C 11.415476 6.621836 13.386678 4.230930 11.103863 32 H 4.775806 4.234042 4.824272 5.696453 5.927122 33 H 3.249994 3.800420 6.104879 4.647140 3.886527 34 H 2.646201 4.410910 5.194159 5.927473 4.133386 35 H 6.316989 4.857221 5.723706 4.842707 6.503441 36 H 5.993316 5.800010 4.322683 6.365225 6.457404 37 H 6.880010 4.686060 5.939082 5.334337 7.534452 38 H 3.771826 5.611268 5.075596 5.596487 3.255553 39 H 4.695034 7.212790 3.374478 7.350549 4.263633 40 H 4.571810 8.505764 2.162050 9.972941 5.820498 41 H 5.659165 9.383967 2.139942 9.782538 5.328222 42 H 1.081185 6.830604 4.883662 8.231215 3.149083 43 H 7.528581 1.079716 9.783709 2.942515 8.468017 44 H 3.131966 8.537565 5.763057 8.743979 1.080287 45 H 9.134125 2.734622 11.312899 2.160691 9.671647 46 H 7.397435 4.023458 8.789950 2.144558 7.165917 47 H 10.926541 5.077209 13.163938 3.406424 11.099204 48 H 9.545718 5.889393 11.089652 3.405706 9.020988 26 27 28 29 30 26 C 0.000000 27 C 2.415709 0.000000 28 C 1.385750 2.790829 0.000000 29 C 2.788603 1.386838 2.426082 0.000000 30 C 2.407783 2.409177 1.399696 1.398789 0.000000 31 C 3.722381 3.724784 2.455810 2.456934 1.438525 32 H 6.808770 6.143368 8.076526 7.522104 8.388420 33 H 5.755171 4.908899 6.846621 6.150286 7.016354 34 H 6.962622 6.385301 8.189976 7.704082 8.516599 35 H 6.162430 4.636121 7.099604 5.818038 6.952308 36 H 7.643158 6.328647 8.695964 7.561460 8.660557 37 H 6.466004 5.532249 7.557599 6.772191 7.691322 38 H 6.937073 5.226462 7.792258 6.311337 7.520306 39 H 8.741427 6.936276 9.625025 8.014184 9.302282 40 H 11.144659 10.212275 12.378185 11.543005 12.560898 41 H 11.163424 9.420761 12.094026 10.500090 11.792851 42 H 9.247706 8.547064 10.396433 9.777051 10.636859 43 H 2.923161 4.302661 4.254175 5.302060 5.282130 44 H 9.916830 8.402430 10.679324 9.284977 10.390169 45 H 1.084860 3.402909 2.135104 3.873321 3.387060 46 H 3.392603 1.083822 3.874533 2.151524 3.397291 47 H 2.150532 3.874969 1.084189 3.406128 2.154540 48 H 3.872832 2.151067 3.406005 1.084267 2.153237 31 32 33 34 35 31 C 0.000000 32 H 9.797469 0.000000 33 H 8.339920 3.341177 0.000000 34 H 9.893785 2.573878 1.783486 0.000000 35 H 8.200692 3.061797 4.238081 4.687739 0.000000 36 H 9.943451 2.509423 4.736661 4.532760 1.778525 37 H 9.003792 2.491892 4.901006 4.835096 1.775140 38 H 8.697828 4.037874 2.548379 3.499545 3.434291 39 H 10.458473 4.277100 4.511698 4.671526 3.439596 40 H 13.925382 4.518320 6.127519 4.698688 6.488556 41 H 12.943105 5.762731 6.580660 6.223658 5.501963 42 H 11.942182 4.683570 3.643110 2.539158 6.703707 43 H 6.625205 5.171913 4.617359 5.172901 5.919734 44 H 11.414062 6.866803 4.775176 5.184949 7.118305 45 H 4.588775 6.832692 5.972671 6.974547 6.619622 46 H 4.605523 5.574650 4.396405 5.879789 3.792400 47 H 2.671228 8.955775 7.747628 9.034663 8.115388 48 H 2.672554 8.056092 6.631034 8.241721 6.046582 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946147 4.791469 0.000000 39 H 3.052599 4.605783 2.415158 0.000000 40 H 5.022544 6.229277 5.996731 4.954916 0.000000 41 H 4.444149 6.216271 4.751053 2.506504 4.295011 42 H 6.218897 6.997871 4.581524 5.354344 4.198150 43 H 6.846041 5.664904 6.588535 8.267725 9.343597 44 H 7.141177 8.294822 3.774503 4.628608 6.595901 45 H 7.947362 6.666540 7.464573 9.247048 11.185418 46 H 5.505105 4.936600 4.298871 5.911054 9.446054 47 H 9.679070 8.465075 8.829256 10.685940 13.288390 48 H 7.813084 7.194466 6.398625 7.991272 11.882514 41 42 43 44 45 41 H 0.000000 42 H 6.138142 0.000000 43 H 10.425455 7.478924 0.000000 44 H 5.535942 4.164844 9.324122 0.000000 45 H 11.601820 9.278940 2.277417 10.372496 0.000000 46 H 8.396581 7.964744 4.766798 7.606640 4.292407 47 H 13.148151 11.227928 4.714402 11.629070 2.464826 48 H 10.444539 10.192731 6.321527 9.266525 4.957511 46 47 48 46 H 0.000000 47 H 4.958696 0.000000 48 H 2.489780 4.297360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890592 0.0620365 0.0600051 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6061950213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000006 -0.000011 0.000011 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 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 0.000001610 0.000000136 0.000002124 2 9 -0.000001784 -0.000002377 -0.000000043 3 9 -0.000001080 0.000001569 -0.000002112 4 8 -0.000003220 0.000001916 0.000002678 5 7 -0.000008235 -0.000005453 -0.000002270 6 7 -0.000003682 0.000001033 -0.000000274 7 7 -0.000000607 0.000004031 0.000006981 8 7 0.000000236 -0.000003069 0.000004258 9 7 -0.000000669 0.000004730 0.000000806 10 6 0.000002144 0.000001659 -0.000001536 11 6 0.000001033 -0.000000534 -0.000001189 12 6 0.000001136 -0.000001716 -0.000000935 13 6 -0.000000865 -0.000000382 0.000006207 14 6 0.000000807 0.000002512 -0.000000912 15 6 0.000000215 -0.000003134 -0.000009171 16 6 0.000004389 -0.000000059 -0.000005624 17 6 -0.000001103 0.000002033 -0.000000151 18 6 0.000005419 0.000001241 0.000002149 19 6 -0.000003962 -0.000000352 -0.000004529 20 6 0.000002141 0.000002441 -0.000001873 21 6 0.000003869 0.000003023 0.000010465 22 6 -0.000002292 -0.000005453 -0.000003494 23 6 0.000001111 -0.000000602 0.000003603 24 6 -0.000001404 -0.000000469 -0.000001711 25 6 0.000003082 -0.000000167 -0.000003566 26 6 -0.000004250 -0.000001506 -0.000001050 27 6 0.000000483 -0.000000999 0.000005503 28 6 0.000003684 0.000001827 -0.000003969 29 6 0.000000744 0.000002881 -0.000000664 30 6 -0.000002662 0.000001585 0.000003399 31 6 0.000003490 -0.000001770 0.000001756 32 1 -0.000000122 -0.000002354 -0.000002369 33 1 -0.000000611 -0.000000274 0.000002089 34 1 0.000000383 -0.000003001 0.000000048 35 1 -0.000000151 0.000001312 -0.000002496 36 1 -0.000000275 0.000001051 -0.000003522 37 1 0.000000696 0.000000206 -0.000004015 38 1 0.000001341 0.000000674 0.000001781 39 1 -0.000000037 0.000002683 -0.000000735 40 1 0.000000683 -0.000001355 -0.000001738 41 1 0.000000441 0.000003145 -0.000000067 42 1 -0.000000319 -0.000006138 0.000001672 43 1 -0.000000734 -0.000003989 -0.000001101 44 1 -0.000000594 0.000001301 0.000004845 45 1 0.000000211 -0.000001890 -0.000000940 46 1 -0.000000754 0.000001930 -0.000000045 47 1 -0.000000575 -0.000000707 -0.000000492 48 1 0.000000640 0.000002832 0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010465 RMS 0.000002809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006756 RMS 0.000001291 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= -1.58D-08 DEPred=-1.64D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 7.70D-04 DXMaxT set to 8.12D-02 ITU= 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00324 0.00369 0.00527 0.00744 0.00822 Eigenvalues --- 0.00967 0.01094 0.01283 0.01480 0.01530 Eigenvalues --- 0.01625 0.01656 0.01770 0.01808 0.02029 Eigenvalues --- 0.02091 0.02102 0.02149 0.02155 0.02177 Eigenvalues --- 0.02184 0.02186 0.02193 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02278 Eigenvalues --- 0.02289 0.02394 0.02483 0.02500 0.02544 Eigenvalues --- 0.02752 0.03759 0.04130 0.04876 0.05131 Eigenvalues --- 0.05478 0.05649 0.05744 0.05848 0.06401 Eigenvalues --- 0.07074 0.07877 0.08350 0.09267 0.12543 Eigenvalues --- 0.14692 0.15815 0.15909 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16030 0.16050 0.16216 0.16912 Eigenvalues --- 0.17554 0.19085 0.20331 0.21946 0.22312 Eigenvalues --- 0.22620 0.23134 0.23592 0.23955 0.24057 Eigenvalues --- 0.24224 0.24601 0.24661 0.24938 0.24993 Eigenvalues --- 0.25003 0.25175 0.25641 0.25919 0.27036 Eigenvalues --- 0.28060 0.29022 0.29262 0.29664 0.30663 Eigenvalues --- 0.31478 0.32778 0.33113 0.33925 0.34392 Eigenvalues --- 0.34485 0.34567 0.34578 0.34865 0.35235 Eigenvalues --- 0.35373 0.35453 0.35481 0.35512 0.35551 Eigenvalues --- 0.35613 0.35700 0.35897 0.36047 0.36198 Eigenvalues --- 0.36673 0.39637 0.40119 0.41898 0.42480 Eigenvalues --- 0.42979 0.43737 0.45215 0.45667 0.45980 Eigenvalues --- 0.46640 0.46966 0.47336 0.47448 0.47604 Eigenvalues --- 0.47938 0.48158 0.49372 0.49857 0.52429 Eigenvalues --- 0.52833 0.53786 0.54996 0.56589 0.61148 Eigenvalues --- 0.62442 0.65759 1.29468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.81373776D-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: 0.87031 0.12969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30085 0.00000 -0.00000 0.00001 0.00001 3.30087 R2 3.24430 -0.00000 0.00000 -0.00001 -0.00001 3.24429 R3 2.55686 0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52930 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65590 -0.00000 0.00000 -0.00001 -0.00001 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44626 -0.00000 0.00000 -0.00000 -0.00000 2.44626 R11 2.60784 0.00000 -0.00000 0.00001 0.00001 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56029 0.00000 -0.00000 0.00001 0.00001 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94055 R17 2.92457 -0.00000 0.00000 -0.00002 -0.00001 2.92456 R18 2.89463 0.00000 0.00000 -0.00001 -0.00000 2.89463 R19 2.89259 -0.00000 0.00000 -0.00001 -0.00001 2.89258 R20 2.84766 -0.00000 0.00000 -0.00001 -0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05998 R24 2.63251 -0.00000 0.00000 -0.00001 -0.00001 2.63250 R25 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61469 0.00000 -0.00000 0.00001 0.00001 2.61470 R30 2.62998 -0.00000 0.00000 -0.00000 -0.00000 2.62998 R31 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04794 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00001 -0.00001 2.78729 R34 2.62079 -0.00000 0.00000 -0.00001 -0.00001 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64666 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64617 -0.00000 0.00000 -0.00001 -0.00001 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00001 0.00001 2.61870 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R45 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64504 -0.00000 0.00000 -0.00001 -0.00001 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04897 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 0.00000 -0.00000 0.00001 0.00000 1.87738 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91198 0.00000 0.00000 0.00000 0.00000 1.91198 A5 2.26578 0.00000 -0.00000 0.00001 0.00001 2.26578 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95213 A7 1.79188 0.00000 -0.00000 0.00001 0.00001 1.79189 A8 1.79068 0.00000 0.00000 0.00000 0.00001 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90138 -0.00000 -0.00000 -0.00001 -0.00001 1.90137 A11 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93039 A12 1.92155 -0.00000 -0.00000 0.00001 0.00001 1.92156 A13 1.90912 0.00000 -0.00000 0.00001 0.00001 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93839 0.00000 0.00000 0.00001 0.00001 1.93840 A16 1.94707 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00001 0.00001 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91921 A19 1.91579 -0.00000 0.00000 -0.00001 -0.00001 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00001 -0.00000 1.92878 A22 1.90054 -0.00000 0.00000 -0.00001 -0.00001 1.90053 A23 1.87867 0.00000 -0.00000 0.00002 0.00001 1.87868 A24 1.89044 0.00000 -0.00000 0.00000 0.00000 1.89044 A25 1.95263 -0.00000 -0.00000 0.00000 0.00000 1.95263 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13438 0.00001 -0.00000 0.00003 0.00003 2.13440 A28 2.11378 -0.00000 0.00000 -0.00002 -0.00002 2.11376 A29 2.03502 -0.00000 0.00000 -0.00001 -0.00001 2.03502 A30 1.91283 0.00000 -0.00000 0.00001 0.00001 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90473 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98869 -0.00000 -0.00000 0.00000 -0.00000 1.98869 A37 2.11515 -0.00000 0.00000 -0.00001 -0.00001 2.11514 A38 2.17935 0.00000 -0.00000 0.00001 0.00001 2.17936 A39 2.07469 0.00000 -0.00000 0.00001 0.00001 2.07470 A40 2.04815 -0.00000 0.00000 -0.00001 -0.00001 2.04814 A41 2.16031 0.00000 -0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 -0.00000 0.00001 0.00001 2.12720 A43 2.05950 -0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09645 -0.00000 0.00000 -0.00001 -0.00001 2.09644 A45 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A46 2.07370 -0.00000 0.00000 -0.00001 -0.00000 2.07369 A47 2.20663 0.00000 -0.00000 0.00001 0.00001 2.20664 A48 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 A49 2.11553 -0.00000 0.00000 -0.00000 -0.00000 2.11553 A50 2.12456 0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92694 -0.00000 -0.00000 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3.14038 -0.00000 -0.00000 -0.00001 -0.00001 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00084 -0.00000 0.00000 -0.00001 -0.00001 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13218 0.00000 0.00000 -0.00001 -0.00001 -3.13219 D102 0.02414 -0.00000 0.00000 -0.00001 -0.00001 0.02413 D103 0.00898 -0.00000 -0.00000 -0.00000 -0.00000 0.00898 D104 -3.11788 -0.00000 -0.00000 -0.00001 -0.00001 -3.11788 D105 3.13373 -0.00000 -0.00000 0.00001 0.00001 3.13374 D106 -0.00576 0.00000 -0.00000 0.00001 0.00001 -0.00575 D107 -0.00744 0.00000 0.00000 -0.00000 0.00000 -0.00744 D108 3.13625 0.00000 0.00000 0.00000 0.00000 3.13625 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12254 0.00000 0.00000 0.00000 0.00000 3.12254 D112 -0.01198 0.00000 0.00000 0.00001 0.00001 -0.01197 D113 0.00145 0.00000 -0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14091 D116 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00064 D117 -0.00164 0.00000 -0.00000 0.00001 0.00001 -0.00163 D118 -3.13977 0.00000 -0.00000 0.00001 0.00001 -3.13976 D119 3.13294 0.00000 0.00000 0.00000 0.00000 3.13294 D120 -0.00520 0.00000 -0.00000 0.00001 0.00001 -0.00519 D121 0.00315 -0.00000 0.00000 -0.00001 -0.00001 0.00314 D122 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00001 -0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.874249D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742437 -1.575195 2.611147 2 9 0 -3.549005 -0.892766 1.752715 3 9 0 -6.948387 -0.976958 -1.461302 4 8 0 -0.786705 0.285442 -1.240506 5 7 0 -2.176577 2.001775 0.771951 6 7 0 1.562188 -1.048777 0.241958 7 7 0 -1.970239 2.735643 -0.340539 8 7 0 -3.793438 3.474828 0.761545 9 7 0 8.674541 0.822590 -1.718237 10 6 0 -1.503614 -0.190074 -0.129120 11 6 0 -0.871338 -1.552347 0.278057 12 6 0 -1.367091 0.826984 1.029350 13 6 0 -2.977627 -0.400896 -0.488509 14 6 0 -0.777659 -2.496292 -0.923274 15 6 0 0.491079 -1.368081 0.895037 16 6 0 -3.933631 -0.747297 0.463688 17 6 0 -3.427228 -0.257142 -1.801595 18 6 0 2.658361 -0.942788 1.073587 19 6 0 -5.271749 -0.946181 0.173276 20 6 0 -4.761783 -0.448864 -2.146703 21 6 0 -3.273904 2.445786 1.406034 22 6 0 2.401186 -1.189125 2.394534 23 6 0 -5.660450 -0.789863 -1.148788 24 6 0 3.961498 -0.575004 0.488689 25 6 0 -2.963191 3.607911 -0.300812 26 6 0 5.147339 -0.668101 1.228046 27 6 0 4.015767 -0.121974 -0.835178 28 6 0 6.361413 -0.307629 0.665549 29 6 0 5.226175 0.239419 -1.407570 30 6 0 6.403002 0.149060 -0.656888 31 6 0 7.661404 0.522189 -1.245580 32 1 0 -1.530157 -1.985182 1.038851 33 1 0 -0.318835 1.128111 1.100253 34 1 0 -1.690770 0.404766 1.980810 35 1 0 -0.106634 -2.071753 -1.670517 36 1 0 -1.762943 -2.646134 -1.370724 37 1 0 -0.385884 -3.465401 -0.607088 38 1 0 -1.007194 1.226949 -1.351375 39 1 0 -2.700755 0.002999 -2.562524 40 1 0 -5.980662 -1.210078 0.947715 41 1 0 -5.109307 -0.338252 -3.166618 42 1 0 -3.641087 1.995371 2.317771 43 1 0 3.078643 -1.156964 3.234654 44 1 0 -3.084853 4.364842 -1.061912 45 1 0 5.127685 -1.037776 2.247787 46 1 0 3.095171 -0.057009 -1.403468 47 1 0 7.278809 -0.382556 1.238465 48 1 0 5.267597 0.592609 -2.431860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678974 0.000000 4 O 4.542629 4.240030 6.293546 0.000000 5 N 4.969708 3.350198 6.052309 2.987897 0.000000 6 N 2.561673 5.332075 8.679639 3.081418 4.854393 7 N 5.886798 4.476558 6.310425 2.866039 1.348618 8 N 7.035476 4.485315 5.891787 4.818800 2.187289 9 N 9.349397 12.822053 15.728327 9.488516 11.195458 10 C 3.804257 2.866829 5.660340 1.405437 2.463536 11 C 2.836918 3.127230 6.347202 2.385511 3.818293 12 C 3.566883 2.870810 6.372474 2.404655 1.449709 13 C 4.982542 2.364635 4.128573 2.415925 2.829005 14 C 3.956166 4.172838 6.377754 2.799778 5.006333 15 C 1.746744 4.157381 7.813512 2.987878 4.299706 16 C 5.211776 1.353030 3.584283 3.724778 3.277142 17 C 6.212541 3.612751 3.610055 2.753467 3.645542 18 C 2.536691 6.244607 9.935615 4.328055 5.669045 19 C 6.519916 2.337804 2.341775 4.861202 4.316126 20 C 7.362214 4.107718 2.351573 4.142661 4.605156 21 C 5.809611 3.367759 5.782613 4.225804 1.342882 22 C 1.716806 5.992039 10.115681 5.054752 5.811242 23 C 7.466647 3.589918 1.338451 4.991802 4.860026 24 C 3.983412 7.622755 11.090069 5.126004 6.663032 25 C 7.005410 4.981590 6.184622 4.081533 2.085486 26 C 4.705205 8.715054 12.394942 6.497375 7.808714 27 C 4.970282 8.032254 11.015249 4.836737 6.740794 28 C 6.079882 9.987027 13.495269 7.421615 8.845447 29 C 6.288627 9.395374 12.235295 6.015377 7.915615 30 C 6.759816 10.292427 13.422914 7.214646 8.892880 31 C 8.194235 11.690387 14.688090 8.451428 10.151132 32 H 2.793723 2.403898 6.051818 3.302108 4.047829 33 H 3.273677 3.865702 7.412412 2.531433 2.079009 34 H 3.199698 2.277863 6.434271 3.347902 2.061016 35 H 4.393192 4.995843 6.931950 2.490737 5.181114 36 H 4.824846 4.002524 5.448228 3.092593 5.134706 37 H 3.899106 4.710888 7.070254 3.825010 5.915940 38 H 5.158954 4.537552 6.337750 0.973316 2.544862 39 H 6.411953 4.488120 4.496153 2.343307 3.922829 40 H 6.935443 2.581021 2.606569 5.831130 4.981762 41 H 8.315979 5.190556 2.588101 4.773236 5.439573 42 H 5.661298 2.944334 5.835612 4.871621 2.129411 43 H 2.453883 6.796445 11.073651 6.086749 6.607562 44 H 7.963890 5.981639 6.604638 4.685604 3.126036 45 H 4.432973 8.692012 12.632995 6.992790 8.047932 46 H 4.894629 7.403044 10.085768 3.900358 6.063198 47 H 6.784601 10.852020 14.493280 8.464280 9.762530 48 H 7.113957 9.871651 12.354587 6.178047 8.225928 6 7 8 9 10 6 N 0.000000 7 N 5.209528 0.000000 8 N 7.029630 2.255003 0.000000 9 N 7.611172 10.902714 12.985922 0.000000 10 C 3.205341 2.970229 4.412266 10.351117 0.000000 11 C 2.485344 4.469575 5.834802 10.037396 1.556070 12 C 3.566391 2.425564 3.601382 10.410746 1.547611 13 C 4.643624 3.297666 4.153243 11.780584 1.531770 14 C 2.987967 5.397682 6.898392 10.049429 2.544864 15 C 1.294505 4.942194 6.467509 8.865512 2.532863 16 C 5.508546 4.078303 4.234940 12.891522 2.562597 17 C 5.449501 3.635143 4.542180 12.150127 2.549895 18 C 1.380014 6.079025 7.825498 6.863327 4.397172 19 C 6.835052 4.971900 4.698594 14.184688 3.855124 20 C 6.786619 4.603914 4.979053 13.503147 3.840999 21 C 6.079048 2.198653 1.320685 12.456370 3.526809 22 C 2.314563 6.480261 7.924170 7.766393 4.755459 23 C 7.359872 5.167216 5.032167 14.436629 4.321893 24 C 2.458053 6.843501 8.752977 5.388559 5.513375 25 C 6.516011 1.322264 1.354851 12.050058 4.072411 26 C 3.737726 8.043995 9.865038 4.831552 6.804821 27 C 2.835355 6.651535 8.744724 4.834891 5.564776 28 C 4.874555 8.926933 10.836843 3.508617 7.905945 29 C 4.219620 7.691429 9.824782 3.511101 6.863597 30 C 5.067171 8.769359 10.818506 2.596149 7.931465 31 C 6.471564 9.924063 11.998334 1.157623 9.260203 32 H 3.327836 4.937871 5.917014 10.937138 2.141792 33 H 3.002293 2.717937 4.206503 9.429636 2.157006 34 H 3.964610 3.301477 3.915750 11.013500 2.200152 35 H 2.736604 5.324746 7.090276 9.246001 2.805026 36 H 4.026014 5.483409 6.792324 11.004266 2.764247 37 H 3.218064 6.405793 7.851839 10.085277 3.493643 38 H 3.784093 2.055578 4.156988 9.697117 1.936052 39 H 5.209993 3.596972 4.929198 11.435991 2.718801 40 H 7.577513 5.771638 5.173679 15.033763 4.716348 41 H 7.525429 5.223916 5.630414 13.908264 4.716924 42 H 6.375729 3.225887 2.152637 13.013050 3.915641 43 H 3.356721 7.309282 8.648425 7.730707 5.766016 44 H 7.252747 2.101674 2.149235 12.298848 4.910976 45 H 4.090995 8.445037 10.107370 5.636532 7.095239 46 H 2.457858 5.881080 8.038289 5.657044 4.773939 47 H 5.840945 9.887432 11.734629 3.484613 8.890348 48 H 4.855256 7.832784 10.030323 3.488469 7.194756 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.519904 2.530892 0.000000 14 C 1.530688 3.899274 3.069131 0.000000 15 C 1.506916 2.879088 3.857663 2.487732 0.000000 16 C 3.171782 3.063570 1.393060 3.865593 4.488818 17 C 3.540492 3.665208 1.395350 3.578471 4.884581 18 C 3.669225 4.397536 5.873513 4.266974 2.215823 19 C 4.443200 4.373023 2.449140 4.878740 5.823153 20 C 4.715156 4.820688 2.436210 4.643488 6.139193 21 C 4.798929 2.529495 3.432298 6.006750 5.383474 22 C 3.914182 4.486461 6.153444 4.777195 2.434959 23 C 5.054984 5.078525 2.790127 5.177297 6.507908 24 C 4.935167 5.536402 7.009756 5.305148 3.583002 25 C 5.598142 3.471371 4.013225 6.513470 6.174344 26 C 6.157016 6.686746 8.308612 6.563235 4.720342 27 C 5.212395 5.775132 7.007534 5.349961 4.119448 28 C 7.349296 7.819813 9.410537 7.634196 5.969761 29 C 6.575062 7.053721 8.279918 6.615488 5.505197 30 C 7.528940 7.979808 9.398245 7.657072 6.297700 31 C 8.912511 9.315682 10.705803 8.968438 7.718091 32 H 1.095535 2.816906 2.634000 2.162735 2.118228 33 H 2.857643 1.092953 3.454158 4.176300 2.632309 34 H 2.720502 1.090097 2.898729 4.205189 3.013694 35 H 2.156732 4.157008 3.525834 1.090357 2.726624 36 H 2.170209 4.240237 2.700899 1.092451 3.442050 37 H 2.163082 4.697369 4.015269 1.092078 2.724738 38 H 3.224592 2.440769 2.697596 3.754794 3.745046 39 H 3.719512 3.919078 2.131039 3.554137 4.901264 40 H 5.164376 5.043939 3.425746 5.676812 6.473884 41 H 5.594657 5.741786 3.423486 5.334126 6.994420 42 H 4.941483 2.862903 3.749332 6.235274 5.514688 43 H 4.949763 5.344527 7.149265 5.826941 3.494835 44 H 6.458196 4.454270 4.801307 7.239995 7.034440 45 H 6.335053 6.866151 8.578404 6.859736 4.841193 46 H 4.560346 5.158666 6.150958 4.602119 3.712591 47 H 8.289493 8.732600 10.400829 8.605095 6.867495 48 H 7.044928 7.486922 8.529208 6.954298 6.142286 16 17 18 19 20 16 C 0.000000 17 C 2.372384 0.000000 18 C 6.623033 6.765440 0.000000 19 C 1.383637 2.788753 7.981054 0.000000 20 C 2.754821 1.391723 8.103874 2.426869 0.000000 21 C 3.393970 4.197405 6.839936 4.125108 4.818166 22 C 6.637265 7.241996 1.368109 7.991679 8.513456 23 C 2.363006 2.386887 8.611908 1.386859 1.385539 24 C 7.897048 7.742074 1.474969 9.246086 9.113552 25 C 4.527035 4.172088 7.362043 5.127762 4.806212 26 C 9.113426 9.103341 2.508848 10.476033 10.470325 27 C 8.079048 7.506691 2.481868 9.378393 8.881010 28 C 10.306405 10.094892 3.779221 11.661069 11.474066 29 C 9.400919 8.676591 3.761306 10.682281 10.038892 30 C 10.435763 9.904988 4.267202 11.755362 11.279605 31 C 11.788895 11.129882 5.705710 13.093346 12.493620 32 H 2.764030 3.827941 4.316420 3.978473 4.790765 33 H 4.121787 4.472333 3.626711 5.449159 5.724454 34 H 2.942675 4.214262 4.642618 4.232688 5.214995 35 H 4.577654 3.786336 4.055844 5.598650 4.952871 36 H 3.417973 2.943260 5.331414 4.193506 3.797786 37 H 4.595777 4.579252 4.296007 5.552217 5.533390 38 H 3.969400 2.874334 4.901479 5.023294 4.187820 39 H 3.352744 1.083721 6.544917 3.872409 2.150564 40 H 2.153784 3.871281 8.644074 1.082569 3.411823 41 H 3.837793 2.167777 8.870258 3.398655 1.083160 42 H 3.323467 4.699866 7.061432 3.988816 5.211697 43 H 7.551031 8.276464 2.211950 8.896376 9.535864 44 H 5.402022 4.693303 8.106528 5.874961 5.211587 45 H 9.239850 9.497022 2.735933 10.604725 10.837893 46 H 7.305260 6.537603 2.666685 8.560496 7.901751 47 H 11.245094 11.130001 4.657207 12.608283 12.507582 48 H 9.738694 8.758956 4.631815 10.965055 10.087341 21 22 23 24 25 21 C 0.000000 22 C 6.811487 0.000000 23 C 4.763627 8.815017 0.000000 24 C 7.894158 2.538496 9.762652 0.000000 25 C 2.088156 7.684593 5.228259 8.128431 0.000000 26 C 8.980273 3.028781 11.066729 1.400548 9.295288 27 C 8.047094 3.765199 9.704309 1.400287 7.931169 28 C 10.048330 4.410195 12.167562 2.421231 10.159406 29 C 9.221484 4.947453 10.938236 2.420432 8.923977 30 C 10.157416 5.207346 12.109931 2.792411 9.990796 31 C 11.415439 6.621852 13.386660 4.230937 11.103886 32 H 4.775872 4.234034 4.824300 5.696451 5.927138 33 H 3.249954 3.800428 6.104889 4.647134 3.886516 34 H 2.646213 4.410868 5.194217 5.927437 4.133399 35 H 6.317034 4.857245 5.723663 4.842740 6.503429 36 H 5.993416 5.800001 4.322680 6.365235 6.457429 37 H 6.880077 4.686035 5.939107 5.334309 7.534458 38 H 3.771848 5.611265 5.075566 5.596496 3.255547 39 H 4.695227 7.212724 3.374475 7.350483 4.263755 40 H 4.571864 8.505828 2.162045 9.972992 5.820392 41 H 5.659392 9.383917 2.139942 9.782475 5.328308 42 H 1.081186 6.830518 4.883891 8.231140 3.149096 43 H 7.528513 1.079715 9.783715 2.942522 8.468017 44 H 3.131976 8.537575 5.763006 8.743998 1.080287 45 H 9.134027 2.734637 11.312915 2.160689 9.671609 46 H 7.397459 4.023446 8.789929 2.144551 7.165978 47 H 10.926452 5.077229 13.163940 3.406428 11.099178 48 H 9.545729 5.889395 11.089623 3.405705 9.021047 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385755 2.790825 0.000000 29 C 2.788598 1.386840 2.426077 0.000000 30 C 2.407783 2.409178 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455808 2.456937 1.438527 32 H 6.808778 6.143354 8.076535 7.522091 8.388417 33 H 5.755151 4.908908 6.846606 6.150292 7.016351 34 H 6.962574 6.385281 8.189936 7.704063 8.516571 35 H 6.162479 4.636122 7.099646 5.818034 6.952325 36 H 7.643181 6.328640 8.695986 7.561452 8.660562 37 H 6.466000 5.532184 7.557588 6.772125 7.691280 38 H 6.937068 5.226489 7.792257 6.311360 7.520317 39 H 8.741360 6.936210 9.624958 8.014115 9.302214 40 H 11.144718 10.212310 12.378241 11.543033 12.560938 41 H 11.163362 9.420688 12.093959 10.500007 11.792773 42 H 9.247596 8.547026 10.396328 9.777008 10.636785 43 H 2.923178 4.302666 4.254203 5.302077 5.282155 44 H 9.916825 8.402484 10.679327 9.285030 10.390200 45 H 1.084858 3.402899 2.135105 3.873314 3.387056 46 H 3.392594 1.083823 3.874529 2.151527 3.397293 47 H 2.150537 3.874963 1.084187 3.406120 2.154533 48 H 3.872824 2.151070 3.405996 1.084265 2.153232 31 32 33 34 35 31 C 0.000000 32 H 9.797465 0.000000 33 H 8.339921 3.341207 0.000000 34 H 9.893763 2.573895 1.783484 0.000000 35 H 8.200703 3.061794 4.238081 4.687731 0.000000 36 H 9.943452 2.509402 4.736677 4.532768 1.778524 37 H 9.003743 2.491892 4.901007 4.835095 1.775138 38 H 8.697843 4.037878 2.548350 3.499531 3.434283 39 H 10.458405 4.277039 4.511691 4.671549 3.439438 40 H 13.925418 4.518417 6.127535 4.698743 6.488592 41 H 12.943021 5.762696 6.580656 6.223704 5.501825 42 H 11.942112 4.683638 3.643055 2.539154 6.703753 43 H 6.625236 5.171899 4.617368 5.172855 5.919758 44 H 11.414103 6.866811 4.775169 5.184961 7.118282 45 H 4.588773 6.832713 5.972644 6.974491 6.619691 46 H 4.605527 5.574624 4.396427 5.879779 3.792369 47 H 2.671221 8.955788 7.747606 9.034616 8.115438 48 H 2.672551 8.056073 6.631049 8.241712 6.046556 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946176 4.791466 0.000000 39 H 3.052505 4.605666 2.415178 0.000000 40 H 5.022607 6.229402 5.996691 4.954910 0.000000 41 H 4.444064 6.216187 4.751031 2.506493 4.295006 42 H 6.219003 6.997942 4.581539 5.354536 4.198282 43 H 6.846028 5.664876 6.588533 8.267662 9.343657 44 H 7.141190 8.294818 3.774497 4.628719 6.595760 45 H 7.947401 6.666567 7.464562 9.246987 11.185493 46 H 5.505080 4.936507 4.298914 5.910987 9.446077 47 H 9.679097 8.465076 8.829248 10.685872 13.288450 48 H 7.813064 7.194379 6.398659 7.991204 11.882531 41 42 43 44 45 41 H 0.000000 42 H 6.138404 0.000000 43 H 10.425407 7.478814 0.000000 44 H 5.536000 4.164859 9.324135 0.000000 45 H 11.601772 9.278806 2.277429 10.372471 0.000000 46 H 8.396502 7.964739 4.766797 7.606716 4.292398 47 H 13.148085 11.227803 4.714432 11.629059 2.464828 48 H 10.444449 10.192713 6.321544 9.266602 4.957502 46 47 48 46 H 0.000000 47 H 4.958691 0.000000 48 H 2.489785 4.297349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890560 0.0620363 0.0600053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.6052021837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000010 0.000014 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2577 215. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 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 0.000000507 -0.000005369 -0.000001463 2 9 0.000000769 -0.000002070 -0.000000240 3 9 -0.000000254 0.000001136 -0.000001677 4 8 0.000000972 -0.000000225 -0.000000039 5 7 -0.000004735 -0.000001360 0.000001661 6 7 -0.000003277 -0.000001250 0.000001704 7 7 -0.000000716 -0.000000151 0.000002692 8 7 0.000000279 -0.000003150 0.000003811 9 7 -0.000000635 -0.000002050 0.000000981 10 6 0.000001531 0.000001583 -0.000001461 11 6 0.000000422 0.000000720 -0.000001152 12 6 0.000001613 -0.000001027 0.000000795 13 6 -0.000001978 -0.000001958 0.000002747 14 6 -0.000000352 0.000000775 -0.000002760 15 6 0.000000332 0.000002214 -0.000004635 16 6 0.000002327 -0.000000782 -0.000003242 17 6 -0.000001252 0.000001597 -0.000002607 18 6 0.000002535 -0.000002008 0.000000655 19 6 -0.000002294 -0.000000537 -0.000003151 20 6 0.000001340 0.000002136 -0.000001495 21 6 0.000000635 0.000000501 0.000004120 22 6 -0.000000894 -0.000000461 -0.000001784 23 6 0.000000161 0.000000769 0.000001306 24 6 0.000000867 -0.000001883 0.000000404 25 6 0.000002338 0.000000853 0.000004935 26 6 0.000000232 0.000000147 -0.000001163 27 6 0.000000776 0.000002342 -0.000001037 28 6 -0.000001363 -0.000001196 0.000000098 29 6 -0.000000488 0.000001372 0.000000509 30 6 0.000000043 -0.000002570 -0.000000148 31 6 0.000000645 0.000010733 0.000002502 32 1 -0.000000648 -0.000001384 -0.000001617 33 1 0.000000460 -0.000001263 0.000002254 34 1 -0.000000898 -0.000001988 0.000000645 35 1 0.000000276 0.000001831 -0.000002424 36 1 0.000000145 0.000001043 -0.000003364 37 1 0.000000278 0.000000691 -0.000004092 38 1 0.000000317 0.000001690 0.000001547 39 1 -0.000000181 0.000003075 0.000000419 40 1 0.000000479 -0.000001514 -0.000001130 41 1 0.000000224 0.000003245 -0.000000565 42 1 -0.000000649 -0.000003574 0.000001892 43 1 0.000000406 -0.000003364 -0.000000837 44 1 -0.000000701 0.000000882 0.000005070 45 1 0.000000126 -0.000002253 0.000000155 46 1 0.000000312 0.000002004 -0.000000063 47 1 -0.000000087 -0.000001160 0.000000539 48 1 0.000000054 0.000003206 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010733 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007786 RMS 0.000000846 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= -1.14D-09 DEPred=-1.87D-09 R= 6.08D-01 Trust test= 6.08D-01 RLast= 4.45D-04 DXMaxT set to 8.12D-02 ITU= 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00263 0.00363 0.00507 0.00744 0.00819 Eigenvalues --- 0.00923 0.01082 0.01282 0.01372 0.01497 Eigenvalues --- 0.01555 0.01726 0.01799 0.01973 0.02089 Eigenvalues --- 0.02097 0.02147 0.02154 0.02174 0.02183 Eigenvalues --- 0.02185 0.02191 0.02202 0.02208 0.02214 Eigenvalues --- 0.02236 0.02241 0.02272 0.02276 0.02287 Eigenvalues --- 0.02354 0.02428 0.02443 0.02497 0.02756 Eigenvalues --- 0.02979 0.03981 0.04875 0.04972 0.05195 Eigenvalues --- 0.05552 0.05649 0.05747 0.05830 0.06605 Eigenvalues --- 0.07107 0.07944 0.08277 0.09296 0.12529 Eigenvalues --- 0.14624 0.15546 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16013 0.16028 0.16102 0.16205 0.16928 Eigenvalues --- 0.17571 0.19055 0.20283 0.21934 0.22319 Eigenvalues --- 0.22631 0.22920 0.23479 0.24027 0.24142 Eigenvalues --- 0.24177 0.24464 0.24658 0.24938 0.24987 Eigenvalues --- 0.25014 0.25166 0.25893 0.25950 0.26953 Eigenvalues --- 0.28416 0.28786 0.29287 0.29923 0.31221 Eigenvalues --- 0.31577 0.32873 0.33087 0.33915 0.34451 Eigenvalues --- 0.34513 0.34567 0.34575 0.34869 0.35220 Eigenvalues --- 0.35434 0.35436 0.35480 0.35512 0.35606 Eigenvalues --- 0.35624 0.35699 0.35901 0.36079 0.36184 Eigenvalues --- 0.36628 0.39596 0.40135 0.41903 0.42586 Eigenvalues --- 0.42988 0.43850 0.44608 0.45772 0.45818 Eigenvalues --- 0.46637 0.46796 0.47329 0.47455 0.47595 Eigenvalues --- 0.47969 0.48674 0.49517 0.50017 0.52517 Eigenvalues --- 0.52888 0.53799 0.55037 0.56584 0.61089 Eigenvalues --- 0.62417 0.65864 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=-1.08709771D-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= 2.62746338D-03 Quartic linear search produced a step of -0.28450. Iteration 1 RMS(Cart)= 0.00009906 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 3.30087 0.00000 -0.00000 0.00002 0.00001 3.30088 R2 3.24429 0.00000 0.00000 -0.00001 -0.00001 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00001 -0.00001 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00001 -0.00000 2.54851 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44626 -0.00000 0.00000 -0.00000 -0.00000 2.44626 R11 2.60785 0.00000 -0.00000 0.00001 0.00001 2.60786 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49871 R13 2.49573 -0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00001 0.00001 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94055 -0.00000 -0.00000 0.00000 0.00000 2.94055 R17 2.92456 0.00000 0.00000 -0.00001 -0.00001 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00001 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00001 -0.00001 2.63249 R25 2.63683 0.00000 -0.00000 0.00000 0.00000 2.63683 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06047 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 -0.00000 0.00001 0.00001 2.61470 R30 2.62998 -0.00000 0.00000 -0.00001 -0.00000 2.62997 R31 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00001 -0.00001 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04687 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00001 -0.00000 2.64615 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 -0.00000 0.00001 0.00001 2.61870 R44 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55920 A2 1.87738 0.00000 -0.00000 0.00000 -0.00000 1.87738 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91198 0.00000 -0.00000 0.00001 0.00000 1.91199 A5 2.26578 0.00000 -0.00000 0.00001 0.00001 2.26579 A6 1.95213 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79189 -0.00000 -0.00000 0.00000 0.00000 1.79189 A8 1.79068 0.00000 -0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90137 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.93039 0.00000 0.00000 0.00000 0.00001 1.93040 A12 1.92156 -0.00000 -0.00000 -0.00000 -0.00000 1.92156 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00001 1.90912 A14 1.92940 0.00000 -0.00000 0.00001 0.00001 1.92941 A15 1.93840 -0.00000 -0.00000 0.00001 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85798 0.00000 -0.00000 0.00000 0.00000 1.85798 A18 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A19 1.91578 -0.00000 0.00000 -0.00001 -0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00001 0.00001 1.88356 A21 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87868 -0.00000 -0.00000 0.00000 -0.00000 1.87868 A24 1.89044 -0.00000 -0.00000 0.00001 0.00000 1.89045 A25 1.95263 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00001 -0.00000 1.91226 A27 2.13440 -0.00000 -0.00001 0.00002 0.00001 2.13442 A28 2.11376 0.00000 0.00001 -0.00001 -0.00001 2.11375 A29 2.03502 -0.00000 0.00000 -0.00001 -0.00001 2.03501 A30 1.91284 0.00000 -0.00000 0.00001 0.00001 1.91285 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98869 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11514 0.00000 0.00000 -0.00001 -0.00000 2.11513 A38 2.17936 0.00000 -0.00000 0.00001 0.00001 2.17937 A39 2.07470 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0.00001 1.92191 A58 2.11151 0.00000 0.00000 -0.00001 -0.00001 2.11150 A59 2.24973 -0.00000 -0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 -0.00000 0.00001 0.00000 2.06750 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 -0.00000 0.00001 0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00001 -0.00000 2.08034 A66 2.00307 -0.00000 0.00000 -0.00001 -0.00000 2.00307 A67 2.12424 0.00000 -0.00000 0.00001 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 0.00001 0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07395 A74 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 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-0.00001 -0.00001 -0.00086 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13219 0.00000 0.00000 -0.00001 -0.00001 -3.13220 D102 0.02413 -0.00000 0.00000 -0.00001 -0.00001 0.02412 D103 0.00898 -0.00000 0.00000 -0.00001 -0.00001 0.00897 D104 -3.11788 -0.00000 0.00000 -0.00002 -0.00001 -3.11790 D105 3.13374 -0.00000 -0.00000 0.00001 0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 0.00001 0.00001 -0.00575 D107 -0.00744 0.00000 -0.00000 0.00001 0.00001 -0.00743 D108 3.13625 0.00000 -0.00000 0.00001 0.00001 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12254 0.00000 -0.00000 0.00001 0.00001 3.12256 D112 -0.01197 -0.00000 -0.00000 0.00001 0.00001 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13976 -0.00000 -0.00000 -0.00000 -0.00001 -3.13977 D119 3.13294 0.00000 -0.00000 0.00001 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00001 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 0.00000 0.00001 -0.00163 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.320943D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575133 2.611138 2 9 0 -3.549076 -0.892730 1.752690 3 9 0 -6.948363 -0.977046 -1.461423 4 8 0 -0.786712 0.285485 -1.240487 5 7 0 -2.176630 2.001763 0.772006 6 7 0 1.562191 -1.048764 0.241941 7 7 0 -1.970329 2.735645 -0.340478 8 7 0 -3.793389 3.474923 0.761770 9 7 0 8.674606 0.822319 -1.718301 10 6 0 -1.503629 -0.190057 -0.129120 11 6 0 -0.871338 -1.552329 0.278036 12 6 0 -1.367127 0.826976 1.029372 13 6 0 -2.977635 -0.400900 -0.488526 14 6 0 -0.777646 -2.496257 -0.923305 15 6 0 0.491075 -1.368052 0.895015 16 6 0 -3.933661 -0.747292 0.463647 17 6 0 -3.427203 -0.257197 -1.801631 18 6 0 2.658360 -0.942754 1.073579 19 6 0 -5.271770 -0.946201 0.173202 20 6 0 -4.761742 -0.448951 -2.146774 21 6 0 -3.273860 2.445844 1.406205 22 6 0 2.401166 -1.189053 2.394528 23 6 0 -5.660437 -0.789931 -1.148875 24 6 0 3.961500 -0.574989 0.488682 25 6 0 -2.963218 3.607977 -0.300654 26 6 0 5.147328 -0.667986 1.228072 27 6 0 4.015790 -0.122078 -0.835222 28 6 0 6.361407 -0.307537 0.665566 29 6 0 5.226201 0.239292 -1.407624 30 6 0 6.403014 0.149029 -0.656909 31 6 0 7.661420 0.522140 -1.245608 32 1 0 -1.530154 -1.985185 1.038822 33 1 0 -0.318876 1.128118 1.100292 34 1 0 -1.690801 0.404726 1.980819 35 1 0 -0.106655 -2.071689 -1.670560 36 1 0 -1.762933 -2.646138 -1.370736 37 1 0 -0.385824 -3.465354 -0.607136 38 1 0 -1.007233 1.226984 -1.351360 39 1 0 -2.700715 0.002931 -2.562551 40 1 0 -5.980700 -1.210084 0.947630 41 1 0 -5.109236 -0.338377 -3.166703 42 1 0 -3.640999 1.995410 2.317951 43 1 0 3.078612 -1.156876 3.234657 44 1 0 -3.084898 4.364928 -1.061732 45 1 0 5.127663 -1.037557 2.247849 46 1 0 3.095203 -0.057183 -1.403537 47 1 0 7.278792 -0.382386 1.238508 48 1 0 5.267639 0.592390 -2.431945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429397 0.000000 3 F 8.723053 4.678973 0.000000 4 O 4.542595 4.240041 6.293548 0.000000 5 N 4.969654 3.350140 6.052351 2.987910 0.000000 6 N 2.561676 5.332143 8.679638 3.081421 4.854427 7 N 5.886754 4.476483 6.310421 2.866051 1.348615 8 N 7.035398 4.485310 5.892069 4.818885 2.187285 9 N 9.349405 12.822152 15.728346 9.488575 11.195626 10 C 3.804235 2.866847 5.660346 1.405434 2.463541 11 C 2.836919 3.127292 6.347196 2.385505 3.818293 12 C 3.566835 2.870797 6.372500 2.404652 1.449710 13 C 4.982526 2.364633 4.128578 2.415928 2.829018 14 C 3.956181 4.172897 6.377721 2.799782 5.006338 15 C 1.746751 4.157446 7.813510 2.987858 4.299702 16 C 5.211794 1.353030 3.584287 3.724780 3.277125 17 C 6.212509 3.612749 3.610054 2.753467 3.645606 18 C 2.536693 6.244674 9.935620 4.328048 5.669061 19 C 6.519939 2.337802 2.341775 4.861205 4.316128 20 C 7.362190 4.107715 2.351575 4.142658 4.605224 21 C 5.809531 3.367770 5.782857 4.225876 1.342881 22 C 1.716802 5.992090 10.115681 5.054717 5.811204 23 C 7.466649 3.589916 1.338451 4.991804 4.860068 24 C 3.983413 7.622823 11.090071 5.126008 6.663075 25 C 7.005351 4.981547 6.184756 4.081595 2.085484 26 C 4.705208 8.715111 12.394944 6.497362 7.808707 27 C 4.970283 8.032334 11.015251 4.836773 6.740916 28 C 6.079889 9.987090 13.495270 7.421612 8.845466 29 C 6.288630 9.395453 12.235293 6.015413 7.915744 30 C 6.759821 10.292499 13.422912 7.214662 8.892959 31 C 8.194241 11.690461 14.688087 8.451448 10.151220 32 H 2.793730 2.403978 6.051822 3.302105 4.047824 33 H 3.273618 3.865701 7.412436 2.531432 2.079009 34 H 3.199644 2.277854 6.434305 3.347895 2.061015 35 H 4.393227 4.995883 6.931879 2.490725 5.181114 36 H 4.824851 4.002566 5.448190 3.092634 5.134732 37 H 3.899124 4.710980 7.070248 3.825002 5.915944 38 H 5.158929 4.537541 6.337735 0.973315 2.544888 39 H 6.411907 4.488121 4.496149 2.343310 3.922916 40 H 6.935481 2.581014 2.606571 5.831131 4.981743 41 H 8.315944 5.190553 2.588102 4.773230 5.439657 42 H 5.661195 2.944372 5.835908 4.871681 2.129405 43 H 2.453874 6.796488 11.073651 6.086711 6.607512 44 H 7.963836 5.981588 6.604756 4.685666 3.126035 45 H 4.432979 8.692062 12.633003 6.992765 8.047873 46 H 4.894627 7.403131 10.085768 3.900419 6.063371 47 H 6.784607 10.852076 14.493281 8.464268 9.762520 48 H 7.113960 9.871738 12.354584 6.178101 8.226103 6 7 8 9 10 6 N 0.000000 7 N 5.209574 0.000000 8 N 7.029666 2.255001 0.000000 9 N 7.611173 10.902930 12.986069 0.000000 10 C 3.205357 2.970221 4.412343 10.351177 0.000000 11 C 2.485346 4.469571 5.834865 10.037399 1.556070 12 C 3.566419 2.425564 3.601387 10.410866 1.547609 13 C 4.643633 3.297650 4.153396 11.780634 1.531770 14 C 2.987954 5.397683 6.898491 10.049380 2.544866 15 C 1.294503 4.942195 6.467519 8.865513 2.532858 16 C 5.508577 4.078252 4.235051 12.891585 2.562604 17 C 5.449479 3.635182 4.542448 12.150148 2.549890 18 C 1.380018 6.079058 7.825482 6.863330 4.397180 19 C 6.835076 4.971858 4.698762 14.184740 3.855132 20 C 6.786594 4.603949 4.979370 13.503154 3.840997 21 C 6.079078 2.198653 1.320686 12.456493 3.526885 22 C 2.314561 6.480238 7.924083 7.766404 4.755441 23 C 7.359872 5.167213 5.032436 14.436657 4.321898 24 C 2.458054 6.843567 8.752981 5.388563 5.513392 25 C 6.516055 1.322262 1.354855 12.050252 4.072454 26 C 3.737734 8.044010 9.864966 4.831544 6.804822 27 C 2.835344 6.651690 8.744832 4.834903 5.564817 28 C 4.874562 8.926977 10.836796 3.508602 7.905955 29 C 4.219612 7.691595 9.824897 3.511116 6.863638 30 C 5.067171 8.769470 10.818543 2.596151 7.931491 31 C 6.471564 9.924186 11.998381 1.157624 9.260232 32 H 3.327837 4.937860 5.917075 10.937136 2.141793 33 H 3.002331 2.717952 4.206464 9.429777 2.157007 34 H 3.964629 3.301475 3.915746 11.013607 2.200146 35 H 2.736619 5.324741 7.090356 9.245978 2.805016 36 H 4.026013 5.483433 6.792476 11.004237 2.764269 37 H 3.218012 6.405791 7.851933 10.085149 3.493646 38 H 3.784122 2.055601 4.157068 9.697238 1.936049 39 H 5.209953 3.597054 4.929481 11.436000 2.718795 40 H 7.577547 5.771575 5.173796 15.033824 4.716356 41 H 7.525386 5.223973 5.630774 13.908249 4.716917 42 H 6.375735 3.225884 2.152645 13.013132 3.915709 43 H 3.356721 7.309249 8.648303 7.730728 5.765993 44 H 7.252797 2.101674 2.149238 12.299070 4.911014 45 H 4.091013 8.444998 10.107229 5.636514 7.095229 46 H 2.457836 5.881292 8.038472 5.657061 4.773997 47 H 5.840953 9.887445 11.734535 3.484585 8.890349 48 H 4.855244 7.833005 10.030506 3.488493 7.194810 11 12 13 14 15 11 C 0.000000 12 C 2.543895 0.000000 13 C 2.519899 2.530895 0.000000 14 C 1.530686 3.899271 3.069121 0.000000 15 C 1.506915 2.879082 3.857657 2.487727 0.000000 16 C 3.171806 3.063570 1.393056 3.865610 4.488843 17 C 3.540456 3.665232 1.395352 3.578408 4.884548 18 C 3.669229 4.397549 5.873518 4.266973 2.215827 19 C 4.443217 4.373034 2.449141 4.878745 5.823175 20 C 4.715123 4.820716 2.436213 4.643421 6.139163 21 C 4.798986 2.529500 3.432449 6.006835 5.383480 22 C 3.914179 4.486430 6.153429 4.777201 2.434960 23 C 5.054977 5.078549 2.790132 5.177266 6.507904 24 C 4.935169 5.536435 7.009767 5.305138 3.583002 25 C 5.598178 3.471375 4.013302 6.513532 6.174353 26 C 6.157026 6.686741 8.308613 6.563254 4.720350 27 C 5.212388 5.775223 7.007562 5.349908 4.119440 28 C 7.349306 7.819828 9.410545 7.634205 5.969768 29 C 6.575055 7.053814 8.279946 6.615435 5.505190 30 C 7.528941 7.979865 9.398263 7.657049 6.297700 31 C 8.912513 9.315746 10.705824 8.968413 7.718092 32 H 1.095536 2.816898 2.633999 2.162731 2.118231 33 H 2.857642 1.092953 3.454162 4.176304 2.632304 34 H 2.720488 1.090097 2.898730 4.205175 3.013685 35 H 2.156734 4.157004 3.525800 1.090356 2.726639 36 H 2.170209 4.240248 2.700905 1.092451 3.442047 37 H 2.163081 4.697362 4.015275 1.092079 2.724717 38 H 3.224590 2.440782 2.697586 3.754793 3.745042 39 H 3.719461 3.919110 2.131043 3.554049 4.901213 40 H 5.164404 5.043942 3.425744 5.676831 6.473917 41 H 5.594612 5.741818 3.423487 5.334037 6.994374 42 H 4.941531 2.862896 3.749489 6.235352 5.514677 43 H 4.949758 5.344487 7.149246 5.826948 3.494834 44 H 6.458231 4.454274 4.801373 7.240058 7.034451 45 H 6.335075 6.866109 8.578399 6.859789 4.841212 46 H 4.560329 5.158795 6.150995 4.602028 3.712573 47 H 8.289505 8.732594 10.400831 8.605119 6.867505 48 H 7.044917 7.487046 8.529246 6.954222 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372378 0.000000 18 C 6.623063 6.765420 0.000000 19 C 1.383640 2.788749 7.981081 0.000000 20 C 2.754818 1.391721 8.103853 2.426865 0.000000 21 C 3.394093 4.197637 6.839918 4.125277 4.818432 22 C 6.637280 7.241961 1.368108 7.991697 8.513426 23 C 2.363007 2.386887 8.611913 1.386856 1.385541 24 C 7.897081 7.742058 1.474968 9.246113 9.113532 25 C 4.527061 4.172263 7.362052 5.127815 4.806403 26 C 9.113451 9.103320 2.508849 10.476056 10.470302 27 C 8.079091 7.506687 2.481864 9.378426 8.880996 28 C 10.306434 10.094875 3.779224 11.661095 11.474045 29 C 9.400961 8.676586 3.761304 10.682313 10.038876 30 C 10.435799 9.904978 4.267202 11.755391 11.279586 31 C 11.788932 11.129874 5.705712 13.093375 12.493602 32 H 2.764064 3.827912 4.316425 3.978501 4.790740 33 H 4.121790 4.472355 3.626728 5.449171 5.724478 34 H 2.942682 4.214281 4.642627 4.232709 5.215023 35 H 4.577646 3.786239 4.055873 5.598624 4.952766 36 H 3.417987 2.943214 5.331419 4.193503 3.797726 37 H 4.595822 4.579201 4.295972 5.552254 5.533338 38 H 3.969382 2.874333 4.901496 5.023276 4.187813 39 H 3.352740 1.083721 6.544880 3.872405 2.150558 40 H 2.153784 3.871276 8.644113 1.082569 3.411820 41 H 3.837790 2.167774 8.870220 3.398652 1.083159 42 H 3.323629 4.700096 7.061388 3.989040 5.211980 43 H 7.551042 8.276428 2.211949 8.896391 9.535833 44 H 5.402034 4.693470 8.106544 5.874994 5.211771 45 H 9.239871 9.496999 2.735937 10.604750 10.837873 46 H 7.305310 6.537604 2.666678 8.560531 7.901738 47 H 11.245117 11.129980 4.657210 12.608306 12.507559 48 H 9.738743 8.758960 4.631814 10.965090 10.087329 21 22 23 24 25 21 C 0.000000 22 C 6.811401 0.000000 23 C 4.763866 8.815013 0.000000 24 C 7.894158 2.538497 9.762657 0.000000 25 C 2.088161 7.684538 5.228390 8.128467 0.000000 26 C 8.980205 3.028784 11.066731 1.400547 9.295258 27 C 8.047187 3.765201 9.704317 1.400285 7.931307 28 C 10.048285 4.410203 12.167565 2.421234 10.159403 29 C 9.221580 4.947460 10.938242 2.420434 8.924125 30 C 10.157445 5.207353 12.109936 2.792413 9.990873 31 C 11.415476 6.621861 13.386664 4.230941 11.103975 32 H 4.775929 4.234034 4.824302 5.696453 5.927168 33 H 3.249911 3.800389 6.104912 4.647178 3.886502 34 H 2.646209 4.410837 5.194247 5.927464 4.133398 35 H 6.317102 4.857279 5.723596 4.842760 6.503476 36 H 5.993545 5.800003 4.322646 6.365236 6.457532 37 H 6.880157 4.686027 5.939101 5.334253 7.534514 38 H 3.771920 5.611248 5.075555 5.596532 3.255608 39 H 4.695460 7.212673 3.374473 7.350451 4.263970 40 H 4.571989 8.505859 2.162043 9.973030 5.820406 41 H 5.659680 9.383873 2.139943 9.782437 5.328540 42 H 1.081186 6.830405 4.884172 8.231110 3.149103 43 H 7.528395 1.079715 9.783710 2.942527 8.467937 44 H 3.131980 8.537525 5.763121 8.744044 1.080287 45 H 9.133895 2.734639 11.312920 2.160688 9.671515 46 H 7.397618 4.023446 8.789938 2.144548 7.166185 47 H 10.926366 5.077236 13.163941 3.406429 11.099135 48 H 9.545883 5.889401 11.089632 3.405706 9.021262 26 27 28 29 30 26 C 0.000000 27 C 2.415694 0.000000 28 C 1.385758 2.790821 0.000000 29 C 2.788596 1.386841 2.426074 0.000000 30 C 2.407783 2.409177 1.399688 1.398789 0.000000 31 C 3.722385 3.724789 2.455806 2.456938 1.438528 32 H 6.808788 6.143347 8.076544 7.522083 8.388417 33 H 5.755145 4.909025 6.846625 6.150409 7.016422 34 H 6.962567 6.385357 8.189949 7.704144 8.516621 35 H 6.162531 4.636090 7.099687 5.818000 6.952329 36 H 7.643206 6.328609 8.696004 7.561420 8.660555 37 H 6.465990 5.532063 7.557560 6.772002 7.691201 38 H 6.937074 5.226579 7.792279 6.311450 7.520374 39 H 8.741323 6.936190 9.624926 8.014096 9.302189 40 H 11.144753 10.212352 12.378278 11.543074 12.560976 41 H 11.163323 9.420652 12.093919 10.499967 11.792732 42 H 9.247497 8.547086 10.396253 9.777070 10.636782 43 H 2.923180 4.302677 4.254215 5.302094 5.282171 44 H 9.916802 8.402636 10.679334 9.285197 10.390292 45 H 1.084857 3.402895 2.135105 3.873311 3.387053 46 H 3.392589 1.083824 3.874527 2.151527 3.397292 47 H 2.150539 3.874958 1.084186 3.406117 2.154529 48 H 3.872821 2.151072 3.405990 1.084263 2.153229 31 32 33 34 35 31 C 0.000000 32 H 9.797466 0.000000 33 H 8.339999 3.341202 0.000000 34 H 9.893819 2.573877 1.783480 0.000000 35 H 8.200703 3.061794 4.238092 4.687720 0.000000 36 H 9.943444 2.509385 4.736696 4.532758 1.778523 37 H 9.003660 2.491901 4.900998 4.835080 1.775136 38 H 8.697904 4.037877 2.548374 3.499541 3.434265 39 H 10.458383 4.276997 4.511721 4.671571 3.439309 40 H 13.925457 4.518457 6.127540 4.698758 6.488581 41 H 12.942981 5.762659 6.580685 6.223735 5.501693 42 H 11.942117 4.683692 3.642992 2.539135 6.703813 43 H 6.625255 5.171897 4.617319 5.172815 5.919795 44 H 11.414210 6.866840 4.775162 5.184961 7.118331 45 H 4.588771 6.832736 5.972588 6.974449 6.619777 46 H 4.605529 5.574607 4.396593 5.879886 3.792286 47 H 2.671218 8.955801 7.747598 9.034609 8.115495 48 H 2.672549 8.056060 6.631203 8.241819 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791457 0.000000 39 H 3.052446 4.605581 2.415196 0.000000 40 H 5.022612 6.229460 5.996668 4.954905 0.000000 41 H 4.443985 6.216107 4.751026 2.506484 4.295004 42 H 6.219125 6.998017 4.581598 5.354756 4.198473 43 H 6.846029 5.664871 6.588511 8.267612 9.343686 44 H 7.141297 8.294876 3.774555 4.628939 6.595753 45 H 7.947453 6.666609 7.464543 9.246949 11.185529 46 H 5.505021 4.936338 4.299045 5.910973 9.446120 47 H 9.679128 8.465071 8.829253 10.685836 13.288485 48 H 7.813013 7.194224 6.398781 7.991195 11.882574 41 42 43 44 45 41 H 0.000000 42 H 6.138706 0.000000 43 H 10.425364 7.478665 0.000000 44 H 5.536237 4.164867 9.324062 0.000000 45 H 11.601738 9.278644 2.277419 10.372383 0.000000 46 H 8.396466 7.964862 4.766807 7.606941 4.292394 47 H 13.148044 11.227687 4.714441 11.629023 2.464827 48 H 10.444411 10.192831 6.321562 9.266845 4.957498 46 47 48 46 H 0.000000 47 H 4.958687 0.000000 48 H 2.489788 4.297342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890513 0.0620355 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5985698649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000005 -0.000002 -0.000004 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3427. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 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 -0.000001522 -0.000004513 -0.000003692 2 9 0.000001485 -0.000002103 -0.000000408 3 9 0.000000110 0.000000897 -0.000001417 4 8 0.000000965 0.000000622 -0.000001836 5 7 -0.000001324 -0.000000202 0.000004067 6 7 -0.000001643 -0.000001118 0.000002163 7 7 0.000000749 -0.000001286 0.000001186 8 7 0.000001862 -0.000001215 0.000004010 9 7 -0.000003063 0.000006059 0.000002777 10 6 0.000000581 0.000000394 0.000000539 11 6 0.000000104 0.000000485 -0.000001014 12 6 0.000000596 -0.000000711 0.000001418 13 6 -0.000001474 -0.000001364 -0.000001760 14 6 -0.000000890 -0.000000491 -0.000003888 15 6 0.000001460 0.000001005 -0.000000646 16 6 0.000000353 -0.000000862 -0.000000472 17 6 -0.000000479 0.000001745 -0.000002858 18 6 -0.000001040 -0.000001467 -0.000000712 19 6 -0.000000888 -0.000000755 -0.000001915 20 6 0.000000094 0.000001940 -0.000001013 21 6 -0.000001370 -0.000003368 -0.000000166 22 6 0.000001216 -0.000001481 -0.000000565 23 6 0.000000411 0.000001570 -0.000000563 24 6 0.000001606 -0.000001488 0.000001151 25 6 -0.000001196 0.000000216 0.000007519 26 6 0.000003042 -0.000000126 -0.000001446 27 6 0.000000508 0.000002881 -0.000004719 28 6 -0.000003912 -0.000001791 0.000003131 29 6 -0.000001183 0.000001279 0.000002218 30 6 -0.000000863 0.000005638 -0.000001531 31 6 0.000004150 -0.000005220 -0.000000250 32 1 -0.000000197 -0.000000832 -0.000001399 33 1 0.000000743 -0.000001586 0.000001702 34 1 -0.000001102 -0.000001764 0.000000944 35 1 0.000000553 0.000002154 -0.000002248 36 1 0.000000396 0.000001189 -0.000003137 37 1 0.000000023 0.000000951 -0.000004068 38 1 0.000000134 0.000002108 0.000001666 39 1 0.000000214 0.000003232 0.000000853 40 1 0.000000355 -0.000001641 -0.000000834 41 1 0.000000137 0.000003312 -0.000000848 42 1 -0.000000905 -0.000001649 0.000002279 43 1 0.000000938 -0.000003339 -0.000000916 44 1 -0.000000640 0.000000922 0.000005166 45 1 0.000000099 -0.000002649 0.000000414 46 1 0.000000862 0.000001854 0.000000009 47 1 0.000000373 -0.000001098 0.000001131 48 1 -0.000000425 0.000003665 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007519 RMS 0.000002074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007179 RMS 0.000001000 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= -5.91D-12 DEPred=-1.32D-09 R= 4.48D-03 Trust test= 4.48D-03 RLast= 5.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00214 0.00363 0.00511 0.00737 0.00793 Eigenvalues --- 0.00881 0.01070 0.01286 0.01314 0.01490 Eigenvalues --- 0.01556 0.01761 0.01800 0.02049 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 0.02245 0.02272 0.02277 0.02288 Eigenvalues --- 0.02390 0.02426 0.02495 0.02573 0.02763 Eigenvalues --- 0.03832 0.04227 0.04876 0.05137 0.05499 Eigenvalues --- 0.05649 0.05745 0.05801 0.06081 0.06578 Eigenvalues --- 0.07156 0.07980 0.08313 0.09273 0.12592 Eigenvalues --- 0.14611 0.15614 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16026 0.16041 0.16194 0.16300 0.16940 Eigenvalues --- 0.17588 0.19194 0.20354 0.21933 0.22316 Eigenvalues --- 0.22630 0.23028 0.23464 0.24065 0.24104 Eigenvalues --- 0.24127 0.24464 0.24705 0.24956 0.24988 Eigenvalues --- 0.25018 0.25198 0.25894 0.26051 0.26959 Eigenvalues --- 0.28248 0.28967 0.29294 0.30181 0.30680 Eigenvalues --- 0.31648 0.32914 0.33538 0.34039 0.34452 Eigenvalues --- 0.34526 0.34565 0.34587 0.34889 0.35240 Eigenvalues --- 0.35431 0.35480 0.35504 0.35516 0.35608 Eigenvalues --- 0.35688 0.35820 0.35896 0.36118 0.36284 Eigenvalues --- 0.36856 0.39602 0.40133 0.41903 0.42637 Eigenvalues --- 0.42964 0.43887 0.44782 0.45804 0.46273 Eigenvalues --- 0.46653 0.46749 0.47372 0.47444 0.47600 Eigenvalues --- 0.48007 0.49167 0.49634 0.50610 0.52613 Eigenvalues --- 0.53106 0.53814 0.55363 0.56562 0.60853 Eigenvalues --- 0.62922 0.65949 1.29900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.03615176D-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=T Rises=F RFO-DIIS coefs: 0.77701 0.22299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 0.00000 -0.00000 3.30088 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54851 0.00000 0.00000 -0.00000 0.00000 2.54851 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44626 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60786 -0.00000 -0.00000 0.00000 0.00000 2.60786 R12 2.49871 0.00000 0.00000 -0.00000 0.00000 2.49871 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94055 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63683 0.00000 -0.00000 0.00000 0.00000 2.63684 R26 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64615 0.00000 0.00000 0.00000 0.00001 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R44 2.05008 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55920 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 0.00000 0.00000 1.91199 A5 2.26579 0.00000 -0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 0.00000 1.95214 A7 1.79189 -0.00000 -0.00000 -0.00000 -0.00000 1.79189 A8 1.79068 0.00000 -0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90138 0.00000 -0.00000 0.00001 0.00001 1.90139 A11 1.93040 0.00000 -0.00000 0.00001 0.00001 1.93040 A12 1.92156 -0.00000 0.00000 -0.00001 -0.00001 1.92155 A13 1.90912 -0.00000 0.00000 -0.00001 -0.00001 1.90911 A14 1.92941 0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85798 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 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0.00000 0.00000 0.00000 0.00000 2.13879 A56 2.21746 -0.00000 -0.00000 0.00000 -0.00000 2.21746 A57 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A58 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06750 -0.00000 -0.00000 0.00000 -0.00000 2.06750 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08034 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 -0.00000 -0.00000 2.10381 A80 2.08964 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14060 0.00000 0.00001 0.00001 0.00002 3.14062 A85 3.14138 -0.00001 -0.00005 -0.00008 -0.00013 3.14125 D1 0.00650 0.00000 -0.00000 0.00003 0.00003 0.00653 D2 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13249 D3 -0.00682 -0.00000 0.00000 -0.00003 -0.00003 -0.00684 D4 3.12538 -0.00000 -0.00000 -0.00000 -0.00001 3.12538 D5 -2.87877 0.00000 0.00001 0.00002 0.00003 -2.87874 D6 -0.79979 -0.00000 0.00001 0.00002 0.00003 -0.79976 D7 1.32423 0.00000 0.00001 0.00003 0.00003 1.32426 D8 3.02909 0.00000 -0.00002 0.00005 0.00003 3.02912 D9 0.01534 0.00000 0.00001 0.00002 0.00002 0.01536 D10 -1.02238 -0.00000 -0.00001 -0.00002 -0.00003 -1.02241 D11 1.05208 -0.00000 -0.00001 -0.00001 -0.00002 1.05206 D12 3.12380 -0.00000 -0.00001 -0.00002 -0.00003 3.12377 D13 1.96214 -0.00000 -0.00004 0.00001 -0.00002 1.96212 D14 -2.24658 0.00000 -0.00004 0.00002 -0.00002 -2.24659 D15 -0.17486 -0.00000 -0.00004 0.00002 -0.00002 -0.17488 D16 -0.02134 -0.00000 -0.00001 -0.00001 -0.00002 -0.02136 D17 3.12523 0.00000 0.00000 -0.00000 0.00000 3.12523 D18 -3.01888 -0.00000 0.00002 -0.00005 -0.00003 -3.01890 D19 0.12770 0.00000 0.00003 -0.00004 -0.00000 0.12769 D20 -0.00419 -0.00000 0.00000 -0.00002 -0.00002 -0.00420 D21 3.13470 0.00000 0.00000 0.00001 0.00001 3.13471 D22 -0.00132 -0.00000 0.00000 -0.00001 -0.00000 -0.00132 D23 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D24 -0.00488 -0.00000 -0.00000 -0.00001 -0.00002 -0.00489 D25 3.13114 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1.25905 0.00000 -0.00000 -0.00002 -0.00002 1.25903 D44 -0.85045 0.00000 -0.00000 -0.00002 -0.00002 -0.85047 D45 -0.83225 -0.00000 -0.00000 -0.00003 -0.00003 -0.83228 D46 -2.91283 -0.00000 0.00000 -0.00003 -0.00003 -2.91286 D47 1.26086 -0.00000 -0.00000 -0.00003 -0.00003 1.26082 D48 -3.03426 -0.00000 -0.00001 -0.00003 -0.00004 -3.03429 D49 0.11127 -0.00000 -0.00001 -0.00003 -0.00004 0.11123 D50 1.19185 -0.00000 -0.00001 -0.00003 -0.00004 1.19182 D51 -1.94581 -0.00000 -0.00001 -0.00003 -0.00004 -1.94585 D52 -0.92683 0.00000 -0.00001 -0.00001 -0.00002 -0.92685 D53 2.21870 0.00000 -0.00001 -0.00002 -0.00003 2.21867 D54 1.11027 0.00000 0.00001 -0.00000 0.00001 1.11028 D55 -0.98981 0.00000 0.00001 -0.00000 0.00001 -0.98981 D56 -3.08474 0.00000 0.00001 -0.00000 0.00001 -3.08473 D57 -1.05347 -0.00000 0.00001 -0.00000 0.00001 -1.05347 D58 3.12963 -0.00000 0.00001 -0.00000 0.00000 3.12963 D59 1.03470 -0.00000 0.00001 -0.00000 0.00000 1.03470 D60 -3.12308 -0.00000 0.00001 -0.00000 0.00000 -3.12308 D61 1.06002 -0.00000 0.00001 -0.00000 0.00000 1.06002 D62 -1.03491 -0.00000 0.00001 -0.00001 0.00000 -1.03491 D63 1.86281 0.00000 0.00001 0.00003 0.00003 1.86284 D64 -1.27589 -0.00000 0.00001 -0.00000 0.00001 -1.27589 D65 -2.26167 0.00000 0.00001 0.00003 0.00003 -2.26164 D66 0.88281 -0.00000 0.00001 -0.00000 0.00001 0.88282 D67 -0.17234 0.00000 0.00001 0.00003 0.00004 -0.17230 D68 2.97214 0.00000 0.00001 0.00000 0.00001 2.97215 D69 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D70 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13640 0.00000 0.00000 0.00000 0.00001 -3.13639 D72 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D73 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D74 0.00600 -0.00000 0.00000 -0.00001 -0.00000 0.00600 D75 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D76 -3.13187 -0.00000 -0.00000 -0.00001 -0.00001 -3.13188 D77 3.13685 -0.00000 -0.00000 -0.00000 -0.00000 3.13685 D78 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D79 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D80 -3.13634 -0.00000 -0.00000 0.00000 -0.00000 -3.13634 D81 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13370 0.00000 -0.00000 0.00001 0.00001 3.13371 D84 -0.00827 0.00000 0.00000 0.00001 0.00001 -0.00826 D85 0.00615 0.00000 -0.00000 0.00003 0.00002 0.00617 D86 -3.12510 -0.00000 0.00000 -0.00000 0.00000 -3.12510 D87 3.13801 0.00000 -0.00000 0.00002 0.00002 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95237 -0.00000 0.00002 -0.00003 -0.00001 -2.95238 D90 0.18964 -0.00000 0.00002 -0.00002 -0.00000 0.18964 D91 0.19931 -0.00000 0.00002 -0.00002 -0.00001 0.19930 D92 -2.94186 -0.00000 0.00002 -0.00001 0.00000 -2.94186 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02413 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00000 -3.11790 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 -0.00000 -0.00001 -0.00575 D107 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 -0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 -0.00000 0.00000 0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.944297D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575151 2.611143 2 9 0 -3.549051 -0.892801 1.752675 3 9 0 -6.948365 -0.977084 -1.461414 4 8 0 -0.786707 0.285480 -1.240486 5 7 0 -2.176631 2.001774 0.771997 6 7 0 1.562184 -1.048760 0.241948 7 7 0 -1.970274 2.735676 -0.340464 8 7 0 -3.793359 3.474966 0.761736 9 7 0 8.674580 0.822420 -1.718292 10 6 0 -1.503633 -0.190055 -0.129122 11 6 0 -0.871345 -1.552323 0.278051 12 6 0 -1.367147 0.826976 1.029375 13 6 0 -2.977638 -0.400910 -0.488533 14 6 0 -0.777663 -2.496269 -0.923280 15 6 0 0.491071 -1.368043 0.895025 16 6 0 -3.933651 -0.747339 0.463638 17 6 0 -3.427218 -0.257175 -1.801632 18 6 0 2.658360 -0.942754 1.073578 19 6 0 -5.271760 -0.946259 0.173199 20 6 0 -4.761757 -0.448938 -2.146769 21 6 0 -3.273884 2.445853 1.406157 22 6 0 2.401172 -1.189047 2.394530 23 6 0 -5.660440 -0.789958 -1.148870 24 6 0 3.961500 -0.574996 0.488673 25 6 0 -2.963140 3.608034 -0.300648 26 6 0 5.147326 -0.667990 1.228066 27 6 0 4.015790 -0.122086 -0.835234 28 6 0 6.361404 -0.307544 0.665561 29 6 0 5.226201 0.239281 -1.407635 30 6 0 6.403013 0.149020 -0.656918 31 6 0 7.661420 0.522127 -1.245616 32 1 0 -1.530161 -1.985164 1.038846 33 1 0 -0.318893 1.128105 1.100326 34 1 0 -1.690854 0.404730 1.980812 35 1 0 -0.106668 -2.071714 -1.670540 36 1 0 -1.762951 -2.646148 -1.370709 37 1 0 -0.385848 -3.465365 -0.607100 38 1 0 -1.007206 1.226985 -1.351353 39 1 0 -2.700739 0.002991 -2.562547 40 1 0 -5.980678 -1.210172 0.947628 41 1 0 -5.109262 -0.338340 -3.166692 42 1 0 -3.641069 1.995407 2.317879 43 1 0 3.078625 -1.156872 3.234653 44 1 0 -3.084776 4.365009 -1.061709 45 1 0 5.127660 -1.037557 2.247846 46 1 0 3.095204 -0.057192 -1.403551 47 1 0 7.278787 -0.382391 1.238507 48 1 0 5.267639 0.592378 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429378 0.000000 3 F 8.723059 4.678975 0.000000 4 O 4.542605 4.240036 6.293561 0.000000 5 N 4.969686 3.350199 6.052369 2.987915 0.000000 6 N 2.561673 5.332104 8.679632 3.081411 4.854425 7 N 5.886764 4.476563 6.310508 2.866065 1.348616 8 N 7.035438 4.485425 5.892132 4.818887 2.187284 9 N 9.349402 12.822119 15.728337 9.488548 11.195588 10 C 3.804254 2.866835 5.660346 1.405435 2.463545 11 C 2.836921 3.127234 6.347189 2.385506 3.818293 12 C 3.566865 2.870802 6.372493 2.404661 1.449709 13 C 4.982545 2.364632 4.128577 2.415935 2.829035 14 C 3.956171 4.172821 6.377702 2.799791 5.006342 15 C 1.746751 4.157403 7.813505 2.987852 4.299701 16 C 5.211795 1.353031 3.584286 3.724783 3.277168 17 C 6.212538 3.612750 3.610054 2.753482 3.645598 18 C 2.536693 6.244647 9.935619 4.328041 5.669068 19 C 6.519938 2.337805 2.341775 4.861213 4.316165 20 C 7.362213 4.107716 2.351575 4.142674 4.605221 21 C 5.809583 3.367849 5.782843 4.225870 1.342881 22 C 1.716804 5.992069 10.115684 5.054714 5.811215 23 C 7.466659 3.589917 1.338451 4.991817 4.860084 24 C 3.983414 7.622799 11.090071 5.126000 6.663082 25 C 7.005369 4.981661 6.184877 4.081607 2.085482 26 C 4.705203 8.715086 12.394942 6.497353 7.808712 27 C 4.970290 8.032315 11.015253 4.836767 6.740923 28 C 6.079882 9.987064 13.495268 7.421602 8.845468 29 C 6.288635 9.395436 12.235297 6.015408 7.915749 30 C 6.759820 10.292478 13.422914 7.214655 8.892962 31 C 8.194240 11.690442 14.688091 8.451442 10.151224 32 H 2.793727 2.403898 6.051814 3.302106 4.047815 33 H 3.273618 3.865688 7.412438 2.531455 2.079011 34 H 3.199707 2.277834 6.434264 3.347904 2.061010 35 H 4.393217 4.995822 6.931866 2.490736 5.181123 36 H 4.824845 4.002488 5.448167 3.092645 5.134735 37 H 3.899104 4.710888 7.070221 3.825010 5.915945 38 H 5.158932 4.537561 6.337776 0.973316 2.544890 39 H 6.411944 4.488120 4.496150 2.343324 3.922882 40 H 6.935467 2.581015 2.606574 5.831137 4.981789 41 H 8.315973 5.190555 2.588102 4.773249 5.439644 42 H 5.661269 2.944431 5.835835 4.871672 2.129406 43 H 2.453879 6.796475 11.073658 6.086710 6.607528 44 H 7.963847 5.981712 6.604926 4.685684 3.126033 45 H 4.432970 8.692034 12.632998 6.992755 8.047877 46 H 4.894641 7.403116 10.085774 3.900416 6.063381 47 H 6.784596 10.852049 14.493277 8.464257 9.762520 48 H 7.113968 9.871723 12.354591 6.178098 8.226109 6 7 8 9 10 6 N 0.000000 7 N 5.209550 0.000000 8 N 7.029660 2.255002 0.000000 9 N 7.611178 10.902838 12.985994 0.000000 10 C 3.205355 2.970239 4.412352 10.351163 0.000000 11 C 2.485346 4.469579 5.834874 10.037404 1.556069 12 C 3.566427 2.425563 3.601387 10.410858 1.547610 13 C 4.643629 3.297708 4.153431 11.780620 1.531772 14 C 2.987962 5.397707 6.898503 10.049409 2.544866 15 C 1.294502 4.942181 6.467522 8.865516 2.532859 16 C 5.508557 4.078336 4.235140 12.891565 2.562599 17 C 5.449492 3.635224 4.542443 12.150143 2.549897 18 C 1.380018 6.079031 7.825482 6.863329 4.397184 19 C 6.835058 4.971952 4.698859 14.184723 3.855130 20 C 6.786603 4.604007 4.979380 13.503151 3.841002 21 C 6.079083 2.198654 1.320684 12.456464 3.526880 22 C 2.314560 6.480214 7.924093 7.766399 4.755450 23 C 7.359867 5.167295 5.032493 14.436647 4.321899 24 C 2.458057 6.843534 8.752976 5.388561 5.513395 25 C 6.516034 1.322262 1.354854 12.050140 4.072476 26 C 3.737734 8.043970 9.864958 4.831549 6.804824 27 C 2.835353 6.651658 8.744821 4.834895 5.564822 28 C 4.874563 8.926933 10.836782 3.508611 7.905955 29 C 4.219620 7.691560 9.824881 3.511107 6.863643 30 C 5.067175 8.769428 10.818526 2.596151 7.931494 31 C 6.471570 9.924144 11.998362 1.157623 9.260236 32 H 3.327837 4.937867 5.917084 10.937142 2.141791 33 H 3.002333 2.717944 4.206461 9.429772 2.157011 34 H 3.964661 3.301471 3.915741 11.013630 2.200146 35 H 2.736624 5.324765 7.090368 9.246005 2.805017 36 H 4.026019 5.483468 6.792490 11.004263 2.764268 37 H 3.218025 6.405810 7.851944 10.085197 3.493645 38 H 3.784097 2.055613 4.157068 9.697179 1.936051 39 H 5.209979 3.597054 4.929430 11.436000 2.718803 40 H 7.577520 5.771676 5.173920 15.033800 4.716351 41 H 7.525404 5.224019 5.630759 13.908253 4.716925 42 H 6.375757 3.225886 2.152642 13.013139 3.915698 43 H 3.356720 7.309225 8.648318 7.730716 5.766004 44 H 7.252768 2.101674 2.149236 12.298922 4.911042 45 H 4.091011 8.444957 10.107223 5.636524 7.095230 46 H 2.457850 5.881270 8.038464 5.657050 4.774005 47 H 5.840953 9.887397 11.734519 3.484604 8.890349 48 H 4.855255 7.832972 10.030487 3.488478 7.194816 11 12 13 14 15 11 C 0.000000 12 C 2.543889 0.000000 13 C 2.519895 2.530895 0.000000 14 C 1.530687 3.899270 3.069108 0.000000 15 C 1.506915 2.879085 3.857657 2.487732 0.000000 16 C 3.171775 3.063572 1.393055 3.865560 4.488823 17 C 3.540477 3.665226 1.395354 3.578434 4.884565 18 C 3.669231 4.397568 5.873522 4.266978 2.215828 19 C 4.443192 4.373032 2.449141 4.878700 5.823157 20 C 4.715137 4.820708 2.436213 4.643436 6.139174 21 C 4.798982 2.529501 3.432444 6.006826 5.383488 22 C 3.914182 4.486449 6.153438 4.777204 2.434962 23 C 5.054971 5.078543 2.790131 5.177249 6.507901 24 C 4.935172 5.536457 7.009770 5.305145 3.583005 25 C 5.598194 3.471374 4.013370 6.513562 6.174345 26 C 6.157027 6.686760 8.308615 6.563260 4.720350 27 C 5.212396 5.775248 7.007565 5.349923 4.119447 28 C 7.349306 7.819846 9.410545 7.634213 5.969768 29 C 6.575063 7.053838 8.279949 6.615452 5.505197 30 C 7.528946 7.979887 9.398265 7.657062 6.297703 31 C 8.912519 9.315768 10.705827 8.968430 7.718095 32 H 1.095536 2.816878 2.633997 2.162734 2.118231 33 H 2.857628 1.092954 3.454169 4.176306 2.632288 34 H 2.720487 1.090097 2.898712 4.205170 3.013710 35 H 2.156734 4.157013 3.525790 1.090357 2.726641 36 H 2.170213 4.240243 2.700888 1.092451 3.442051 37 H 2.163082 4.697359 4.015260 1.092078 2.724725 38 H 3.224588 2.440785 2.697611 3.754805 3.745026 39 H 3.719500 3.919097 2.131043 3.554113 4.901244 40 H 5.164367 5.043940 3.425743 5.676770 6.473888 41 H 5.594635 5.741808 3.423488 5.334070 6.994395 42 H 4.941524 2.862900 3.749457 6.235331 5.514697 43 H 4.949762 5.344510 7.149260 5.826950 3.494838 44 H 6.458254 4.454274 4.801457 7.240101 7.034441 45 H 6.335073 6.866125 8.578400 6.859790 4.841209 46 H 4.560342 5.158823 6.151001 4.602049 3.712586 47 H 8.289504 8.732610 10.400830 8.605125 6.867502 48 H 7.044928 7.487071 8.529250 6.954244 6.142285 16 17 18 19 20 16 C 0.000000 17 C 2.372379 0.000000 18 C 6.623052 6.765436 0.000000 19 C 1.383640 2.788750 7.981072 0.000000 20 C 2.754819 1.391721 8.103865 2.426866 0.000000 21 C 3.394129 4.197592 6.839940 4.125302 4.818388 22 C 6.637276 7.241981 1.368108 7.991692 8.513442 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897071 7.742071 1.474969 9.246105 9.113543 25 C 4.527173 4.172308 7.362026 5.127947 4.806476 26 C 9.113440 9.103332 2.508847 10.476046 10.470311 27 C 8.079085 7.506700 2.481869 9.378421 8.881007 28 C 10.306423 10.094885 3.779220 11.661084 11.474053 29 C 9.400956 8.676599 3.761307 10.682309 10.038888 30 C 10.435791 9.904989 4.267202 11.755384 11.279597 31 C 11.788926 11.129886 5.705712 13.093370 12.493614 32 H 2.764026 3.827936 4.316426 3.978471 4.790756 33 H 4.121788 4.472365 3.626735 5.449169 5.724485 34 H 2.942655 4.214257 4.642677 4.232674 5.214990 35 H 4.577607 3.786264 4.055875 5.598589 4.952782 36 H 3.417930 2.943243 5.331424 4.193450 3.797741 37 H 4.595764 4.579228 4.295980 5.552197 5.533352 38 H 3.969412 2.874359 4.901473 5.023313 4.187847 39 H 3.352740 1.083720 6.544905 3.872406 2.150560 40 H 2.153783 3.871278 8.644094 1.082569 3.411823 41 H 3.837791 2.167774 8.870240 3.398653 1.083160 42 H 3.323623 4.700024 7.061436 3.989011 5.211895 43 H 7.551043 8.276450 2.211948 8.896392 9.535852 44 H 5.402164 4.693541 8.106504 5.875156 5.211881 45 H 9.239858 9.497011 2.735934 10.604737 10.837882 46 H 7.305306 6.537619 2.666688 8.560530 7.901752 47 H 11.245105 11.129990 4.657205 12.608294 12.507567 48 H 9.738739 8.758972 4.631818 10.965089 10.087341 21 22 23 24 25 21 C 0.000000 22 C 6.811434 0.000000 23 C 4.763852 8.815018 0.000000 24 C 7.894180 2.538498 9.762658 0.000000 25 C 2.088159 7.684517 5.228502 8.128432 0.000000 26 C 8.980229 3.028779 11.066730 1.400547 9.295214 27 C 8.047204 3.765205 9.704320 1.400288 7.931270 28 C 10.048306 4.410195 12.167564 2.421231 10.159352 29 C 9.221596 4.947461 10.938247 2.420434 8.924081 30 C 10.157463 5.207349 12.109938 2.792412 9.990823 31 C 11.415494 6.621857 13.386668 4.230939 11.103921 32 H 4.775919 4.234036 4.824295 5.696455 5.927186 33 H 3.249918 3.800383 6.104914 4.647196 3.886492 34 H 2.646204 4.410891 5.194209 5.927516 4.133392 35 H 6.317099 4.857278 5.723585 4.842764 6.503505 36 H 5.993529 5.800007 4.322624 6.365242 6.457575 37 H 6.880149 4.686030 5.939077 5.334265 7.534541 38 H 3.771913 5.611229 5.075593 5.596505 3.255618 39 H 4.695389 7.212701 3.374474 7.350472 4.263962 40 H 4.572035 8.505844 2.162045 9.973014 5.820553 41 H 5.659619 9.383896 2.139944 9.782455 5.328593 42 H 1.081186 6.830468 4.884103 8.231161 3.149101 43 H 7.528439 1.079716 9.783719 2.942525 8.467916 44 H 3.131977 8.537490 5.763273 8.743988 1.080287 45 H 9.133922 2.734631 11.312917 2.160690 9.671473 46 H 7.397633 4.023455 8.789944 2.144552 7.166157 47 H 10.926388 5.077225 13.163939 3.406427 11.099080 48 H 9.545894 5.889404 11.089638 3.405707 9.021218 26 27 28 29 30 26 C 0.000000 27 C 2.415697 0.000000 28 C 1.385756 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399689 1.398789 0.000000 31 C 3.722385 3.724788 2.455808 2.456938 1.438528 32 H 6.808787 6.143355 8.076543 7.522091 8.388421 33 H 5.755156 4.909057 6.846640 6.150442 7.016447 34 H 6.962619 6.385408 8.189999 7.704193 8.516671 35 H 6.162533 4.636102 7.099692 5.818016 6.952341 36 H 7.643210 6.328622 8.696011 7.561435 8.660567 37 H 6.465999 5.532085 7.557573 6.772027 7.691222 38 H 6.937045 5.226553 7.792248 6.311425 7.520346 39 H 8.741343 6.936210 9.624944 8.014114 9.302207 40 H 11.144734 10.212341 12.378259 11.543064 12.560963 41 H 11.163340 9.420670 12.093936 10.499986 11.792750 42 H 9.247554 8.547127 10.396307 9.777111 10.636830 43 H 2.923170 4.302678 4.254202 5.302091 5.282162 44 H 9.916736 8.402579 10.679257 9.285129 10.390215 45 H 1.084858 3.402899 2.135104 3.873315 3.387055 46 H 3.392593 1.083823 3.874527 2.151525 3.397291 47 H 2.150536 3.874960 1.084187 3.406120 2.154533 48 H 3.872824 2.151072 3.405994 1.084264 2.153231 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.340027 3.341167 0.000000 34 H 9.893869 2.573852 1.783481 0.000000 35 H 8.200718 3.061796 4.238111 4.687728 0.000000 36 H 9.943459 2.509392 4.736698 4.532742 1.778523 37 H 9.003684 2.491903 4.900995 4.835076 1.775136 38 H 8.697878 4.037876 2.548388 3.499543 3.434278 39 H 10.458401 4.277037 4.511730 4.671549 3.439373 40 H 13.925446 4.518411 6.127534 4.698720 6.488533 41 H 12.943000 5.762685 6.580694 6.223702 5.501727 42 H 11.942165 4.683675 3.643007 2.539135 6.703801 43 H 6.625244 5.171900 4.617315 5.172876 5.919793 44 H 11.414127 6.866867 4.775149 5.184955 7.118371 45 H 4.588772 6.832732 5.972590 6.974499 6.619775 46 H 4.605527 5.574620 4.396634 5.879935 3.792304 47 H 2.671222 8.955798 7.747609 9.034658 8.115498 48 H 2.672551 8.056071 6.631241 8.241866 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946225 4.791466 0.000000 39 H 3.052518 4.605647 2.415203 0.000000 40 H 5.022544 6.229382 5.996706 4.954906 0.000000 41 H 4.444022 6.216143 4.751059 2.506487 4.295007 42 H 6.219087 6.997999 4.581590 5.354671 4.198464 43 H 6.846033 5.664872 6.588493 8.267640 9.343677 44 H 7.141360 8.294916 3.774570 4.628952 6.595933 45 H 7.947454 6.666614 7.464514 9.246970 11.185506 46 H 5.505038 4.936365 4.299024 5.910994 9.446113 47 H 9.679134 8.465082 8.829221 10.685854 13.288464 48 H 7.813033 7.194254 6.398758 7.991212 11.882568 41 42 43 44 45 41 H 0.000000 42 H 6.138606 0.000000 43 H 10.425388 7.478745 0.000000 44 H 5.536333 4.164863 9.324023 0.000000 45 H 11.601754 9.278706 2.277404 10.372318 0.000000 46 H 8.396486 7.964897 4.766813 7.606896 4.292399 47 H 13.148060 11.227744 4.714423 11.628940 2.464824 48 H 10.444431 10.192865 6.321560 9.266777 4.957503 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489785 4.297347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890478 0.0620357 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956247856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000005 -0.000004 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3377 1636. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2924 1159. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 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 -0.000001561 -0.000002010 -0.000002632 2 9 0.000000141 -0.000002226 -0.000000751 3 9 -0.000000126 0.000001016 -0.000001470 4 8 -0.000000530 0.000001390 -0.000000763 5 7 -0.000001409 -0.000002199 0.000002193 6 7 -0.000000219 0.000000232 0.000000417 7 7 0.000001381 0.000000478 0.000003121 8 7 0.000000768 -0.000000863 0.000003280 9 7 -0.000000903 0.000001693 0.000001480 10 6 0.000000281 -0.000000497 0.000001200 11 6 0.000000008 -0.000000220 -0.000001332 12 6 -0.000000108 -0.000001128 0.000000970 13 6 -0.000000410 0.000000129 -0.000002438 14 6 -0.000000227 0.000000187 -0.000003297 15 6 0.000001544 -0.000001850 -0.000000712 16 6 0.000000141 -0.000000701 0.000000046 17 6 0.000000146 0.000001998 -0.000001109 18 6 -0.000001473 -0.000000517 -0.000001274 19 6 -0.000000579 -0.000000755 -0.000001591 20 6 -0.000000124 0.000002059 -0.000000739 21 6 0.000000833 -0.000002359 0.000002065 22 6 0.000001134 -0.000003759 -0.000000670 23 6 0.000000903 0.000001237 -0.000000762 24 6 0.000000473 -0.000000435 0.000000192 25 6 -0.000002191 -0.000000148 0.000005200 26 6 0.000001659 -0.000000432 -0.000000725 27 6 -0.000000027 0.000001955 -0.000001922 28 6 -0.000001990 -0.000001217 0.000001441 29 6 -0.000000105 0.000001373 0.000001571 30 6 0.000000265 0.000001238 -0.000001001 31 6 0.000000811 0.000003317 0.000001725 32 1 0.000000315 -0.000001030 -0.000001995 33 1 0.000000094 -0.000001182 0.000001386 34 1 -0.000000431 -0.000002370 0.000000643 35 1 0.000000442 0.000002091 -0.000002280 36 1 0.000000347 0.000001373 -0.000002973 37 1 0.000000195 0.000000789 -0.000003957 38 1 0.000000248 0.000001780 0.000001774 39 1 0.000000382 0.000002873 0.000000325 40 1 0.000000236 -0.000001609 -0.000001197 41 1 0.000000173 0.000003273 -0.000000669 42 1 -0.000000753 -0.000002144 0.000002299 43 1 0.000000320 -0.000003549 -0.000001038 44 1 -0.000000443 0.000001024 0.000005048 45 1 0.000000005 -0.000002387 -0.000000345 46 1 0.000000414 0.000001839 0.000000180 47 1 0.000000168 -0.000001056 0.000000524 48 1 -0.000000218 0.000003297 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005200 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001841 RMS 0.000000387 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= -8.49D-10 DEPred=-8.94D-10 R= 9.50D-01 Trust test= 9.50D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00283 0.00372 0.00509 0.00645 0.00760 Eigenvalues --- 0.00883 0.01052 0.01276 0.01309 0.01489 Eigenvalues --- 0.01582 0.01790 0.01813 0.02090 0.02098 Eigenvalues --- 0.02116 0.02148 0.02155 0.02179 0.02184 Eigenvalues --- 0.02186 0.02196 0.02208 0.02211 0.02215 Eigenvalues --- 0.02237 0.02251 0.02272 0.02279 0.02291 Eigenvalues --- 0.02414 0.02490 0.02513 0.02672 0.02770 Eigenvalues --- 0.03978 0.04867 0.04942 0.05196 0.05532 Eigenvalues --- 0.05650 0.05746 0.05861 0.06555 0.06769 Eigenvalues --- 0.07135 0.08058 0.08347 0.09280 0.12594 Eigenvalues --- 0.14625 0.15685 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16030 0.16060 0.16115 0.16254 0.16934 Eigenvalues --- 0.17593 0.19155 0.20357 0.21944 0.22314 Eigenvalues --- 0.22630 0.23202 0.23468 0.24066 0.24116 Eigenvalues --- 0.24146 0.24456 0.24698 0.24974 0.25009 Eigenvalues --- 0.25089 0.25198 0.25910 0.26046 0.27025 Eigenvalues --- 0.28388 0.29122 0.29310 0.29965 0.31083 Eigenvalues --- 0.31625 0.33054 0.33541 0.34012 0.34467 Eigenvalues --- 0.34512 0.34566 0.34580 0.34893 0.35251 Eigenvalues --- 0.35426 0.35479 0.35495 0.35520 0.35606 Eigenvalues --- 0.35661 0.35726 0.35898 0.36094 0.36241 Eigenvalues --- 0.36776 0.39674 0.40129 0.41900 0.42560 Eigenvalues --- 0.42998 0.43926 0.45056 0.45796 0.46420 Eigenvalues --- 0.46607 0.46803 0.47312 0.47458 0.47610 Eigenvalues --- 0.48014 0.48701 0.49525 0.50030 0.52600 Eigenvalues --- 0.52924 0.53806 0.55037 0.56600 0.61199 Eigenvalues --- 0.62983 0.65452 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.43942168D-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= 2.83282547D-03 Quartic linear search produced a step of -0.04228. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30088 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54851 0.00000 -0.00000 0.00000 0.00000 2.54851 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60786 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49871 0.00000 -0.00000 0.00000 0.00000 2.49871 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94055 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61830 R37 2.04687 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 -0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 0.00000 1.95214 A7 1.79189 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91921 0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88356 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A27 2.13441 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03501 0.00000 -0.00000 0.00000 0.00000 2.03501 A30 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 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2.11150 0.00000 -0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 -0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12015 A64 2.08268 0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 -0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 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-0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.442053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575179 2.611137 2 9 0 -3.549026 -0.892830 1.752678 3 9 0 -6.948381 -0.977085 -1.461370 4 8 0 -0.786718 0.285462 -1.240507 5 7 0 -2.176618 2.001771 0.771968 6 7 0 1.562177 -1.048753 0.241949 7 7 0 -1.970241 2.735671 -0.340491 8 7 0 -3.793311 3.475001 0.761707 9 7 0 8.674570 0.822456 -1.718275 10 6 0 -1.503635 -0.190067 -0.129134 11 6 0 -0.871349 -1.552334 0.278045 12 6 0 -1.367144 0.826969 1.029357 13 6 0 -2.977644 -0.400920 -0.488534 14 6 0 -0.777670 -2.496286 -0.923282 15 6 0 0.491067 -1.368054 0.895021 16 6 0 -3.933644 -0.747356 0.463647 17 6 0 -3.427240 -0.257167 -1.801627 18 6 0 2.658355 -0.942761 1.073578 19 6 0 -5.271757 -0.946274 0.173222 20 6 0 -4.761783 -0.448927 -2.146748 21 6 0 -3.273864 2.445872 1.406125 22 6 0 2.401174 -1.189092 2.394524 23 6 0 -5.660453 -0.789958 -1.148840 24 6 0 3.961494 -0.574991 0.488676 25 6 0 -2.963092 3.608047 -0.300677 26 6 0 5.147318 -0.667987 1.228071 27 6 0 4.015785 -0.122070 -0.835229 28 6 0 6.361394 -0.307530 0.665573 29 6 0 5.226196 0.239308 -1.407623 30 6 0 6.403006 0.149046 -0.656901 31 6 0 7.661413 0.522166 -1.245591 32 1 0 -1.530164 -1.985169 1.038845 33 1 0 -0.318888 1.128091 1.100311 34 1 0 -1.690860 0.404732 1.980796 35 1 0 -0.106675 -2.071736 -1.670544 36 1 0 -1.762959 -2.646166 -1.370710 37 1 0 -0.385857 -3.465381 -0.607098 38 1 0 -1.007195 1.226974 -1.351361 39 1 0 -2.700769 0.003012 -2.562545 40 1 0 -5.980663 -1.210197 0.947660 41 1 0 -5.109302 -0.338315 -3.166665 42 1 0 -3.641061 1.995439 2.317848 43 1 0 3.078632 -1.156939 3.234644 44 1 0 -3.084711 4.365027 -1.061736 45 1 0 5.127652 -1.037562 2.247849 46 1 0 3.095202 -0.057174 -1.403550 47 1 0 7.278776 -0.382379 1.238524 48 1 0 5.267634 0.592414 -2.431942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542624 4.240032 6.293560 0.000000 5 N 4.969702 3.350225 6.052364 2.987907 0.000000 6 N 2.561671 5.332074 8.679633 3.081414 4.854400 7 N 5.886774 4.476599 6.310532 2.866056 1.348616 8 N 7.035456 4.485493 5.892165 4.818882 2.187284 9 N 9.349402 12.822091 15.728348 9.488551 11.195551 10 C 3.804263 2.866830 5.660345 1.405435 2.463542 11 C 2.836920 3.127210 6.347188 2.385510 3.818291 12 C 3.566881 2.870804 6.372484 2.404663 1.449709 13 C 4.982547 2.364632 4.128575 2.415934 2.829033 14 C 3.956166 4.172798 6.377710 2.799792 5.006340 15 C 1.746750 4.157375 7.813503 2.987864 4.299698 16 C 5.211781 1.353032 3.584286 3.724781 3.277179 17 C 6.212549 3.612752 3.610054 2.753481 3.645578 18 C 2.536694 6.244618 9.935619 4.328054 5.669056 19 C 6.519921 2.337806 2.341775 4.861211 4.316173 20 C 7.362218 4.107718 2.351575 4.142673 4.605203 21 C 5.809605 3.367899 5.782841 4.225863 1.342881 22 C 1.716805 5.992046 10.115683 5.054741 5.811236 23 C 7.466651 3.589918 1.338451 4.991815 4.860078 24 C 3.983415 7.622771 11.090074 5.126009 6.663060 25 C 7.005382 4.981714 6.184915 4.081599 2.085481 26 C 4.705201 8.715054 12.394942 6.497363 7.808692 27 C 4.970294 8.032291 11.015264 4.836772 6.740892 28 C 6.079879 9.987032 13.495270 7.421610 8.845442 29 C 6.288637 9.395412 12.235310 6.015413 7.915715 30 C 6.759820 10.292450 13.422924 7.214662 8.892930 31 C 8.194239 11.690414 14.688104 8.451448 10.151188 32 H 2.793720 2.403865 6.051808 3.302108 4.047816 33 H 3.273630 3.865682 7.412433 2.531465 2.079011 34 H 3.199730 2.277825 6.434241 3.347907 2.061009 35 H 4.393215 4.995803 6.931879 2.490737 5.181117 36 H 4.824840 4.002471 5.448179 3.092643 5.134734 37 H 3.899094 4.710860 7.070228 3.825012 5.915944 38 H 5.158937 4.537569 6.337796 0.973316 2.544874 39 H 6.411963 4.488120 4.496152 2.343321 3.922849 40 H 6.935440 2.581014 2.606578 5.831134 4.981803 41 H 8.315983 5.190557 2.588101 4.773249 5.439620 42 H 5.661299 2.944484 5.835817 4.871671 2.129408 43 H 2.453882 6.796458 11.073658 6.086742 6.607562 44 H 7.963858 5.981770 6.604984 4.685678 3.126033 45 H 4.432967 8.692001 12.632994 6.992767 8.047864 46 H 4.894649 7.403098 10.085789 3.900421 6.063350 47 H 6.784591 10.852014 14.493277 8.464266 9.762495 48 H 7.113971 9.871702 12.354609 6.178100 8.226069 6 7 8 9 10 6 N 0.000000 7 N 5.209518 0.000000 8 N 7.029634 2.255002 0.000000 9 N 7.611178 10.902783 12.985929 0.000000 10 C 3.205347 2.970241 4.412361 10.351156 0.000000 11 C 2.485346 4.469579 5.834886 10.037404 1.556070 12 C 3.566408 2.425562 3.601388 10.410836 1.547609 13 C 4.643626 3.297723 4.153454 11.780619 1.531773 14 C 2.987976 5.397707 6.898518 10.049423 2.544866 15 C 1.294500 4.942174 6.467523 8.865515 2.532861 16 C 5.508542 4.078366 4.235190 12.891553 2.562596 17 C 5.449504 3.635222 4.542440 12.150158 2.549900 18 C 1.380017 6.079009 7.825464 6.863328 4.397184 19 C 6.835048 4.971985 4.698914 14.184717 3.855128 20 C 6.786614 4.604013 4.979383 13.503169 3.841003 21 C 6.079062 2.198654 1.320683 12.456420 3.526883 22 C 2.314560 6.480226 7.924108 7.766398 4.755463 23 C 7.359867 5.167316 5.032523 14.436655 4.321898 24 C 2.458057 6.843499 8.752941 5.388560 5.513392 25 C 6.516002 1.322263 1.354852 12.050073 4.072482 26 C 3.737734 8.043936 9.864922 4.831551 6.804821 27 C 2.835357 6.651612 8.744775 4.834892 5.564817 28 C 4.874562 8.926891 10.836735 3.508615 7.905950 29 C 4.219624 7.691508 9.824826 3.511104 6.863638 30 C 5.067177 8.769379 10.818471 2.596150 7.931489 31 C 6.471572 9.924090 11.998299 1.157623 9.260230 32 H 3.327836 4.937870 5.917102 10.937141 2.141791 33 H 3.002306 2.717938 4.206454 9.429746 2.157012 34 H 3.964650 3.301469 3.915741 11.013617 2.200145 35 H 2.736639 5.324760 7.090375 9.246020 2.805017 36 H 4.026031 5.483474 6.792512 11.004278 2.764269 37 H 3.218045 6.405810 7.851960 10.085217 3.493646 38 H 3.784078 2.055598 4.157057 9.697156 1.936052 39 H 5.210000 3.597029 4.929402 11.436022 2.718804 40 H 7.577501 5.771715 5.173990 15.033786 4.716347 41 H 7.525423 5.224017 5.630748 13.908283 4.716927 42 H 6.375746 3.225887 2.152639 13.013106 3.915704 43 H 3.356719 7.309249 8.648346 7.730713 5.766023 44 H 7.252736 2.101675 2.149233 12.298843 4.911051 45 H 4.091011 8.444931 10.107196 5.636527 7.095228 46 H 2.457857 5.881223 8.038421 5.657044 4.774002 47 H 5.840952 9.887357 11.734472 3.484613 8.890344 48 H 4.855259 7.832914 10.030425 3.488474 7.194810 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519896 2.530892 0.000000 14 C 1.530689 3.899270 3.069112 0.000000 15 C 1.506916 2.879084 3.857658 2.487735 0.000000 16 C 3.171764 3.063569 1.393055 3.865552 4.488810 17 C 3.540490 3.665217 1.395354 3.578458 4.884579 18 C 3.669232 4.397561 5.873523 4.266985 2.215828 19 C 4.443184 4.373027 2.449141 4.878696 5.823147 20 C 4.715147 4.820698 2.436212 4.643458 6.139185 21 C 4.798989 2.529502 3.432449 6.006833 5.383490 22 C 3.914183 4.486468 6.153447 4.777200 2.434963 23 C 5.054971 5.078533 2.790129 5.177257 6.507900 24 C 4.935173 5.536444 7.009770 5.305156 3.583005 25 C 5.598200 3.471373 4.013392 6.513569 6.174341 26 C 6.157026 6.686747 8.308614 6.563268 4.720348 27 C 5.212400 5.775229 7.007567 5.349941 4.119451 28 C 7.349306 7.819829 9.410543 7.634223 5.969765 29 C 6.575067 7.053817 8.279951 6.615472 5.505200 30 C 7.528948 7.979867 9.398266 7.657079 6.297704 31 C 8.912522 9.315746 10.705828 8.968449 7.718097 32 H 1.095536 2.816876 2.633995 2.162736 2.118229 33 H 2.857624 1.092954 3.454170 4.176305 2.632283 34 H 2.720490 1.090097 2.898702 4.205174 3.013716 35 H 2.156735 4.157011 3.525795 1.090357 2.726644 36 H 2.170215 4.240243 2.700893 1.092451 3.442055 37 H 2.163084 4.697359 4.015263 1.092078 2.724727 38 H 3.224589 2.440776 2.697624 3.754810 3.745023 39 H 3.719520 3.919084 2.131042 3.554150 4.901265 40 H 5.164352 5.043935 3.425742 5.676758 6.473869 41 H 5.594650 5.741797 3.423488 5.334101 6.994411 42 H 4.941537 2.862906 3.749458 6.235344 5.514708 43 H 4.949764 5.344540 7.149273 5.826944 3.494839 44 H 6.458262 4.454274 4.801486 7.240112 7.034437 45 H 6.335071 6.866117 8.578398 6.859794 4.841207 46 H 4.560350 5.158805 6.151005 4.602072 3.712593 47 H 8.289502 8.732594 10.400827 8.605134 6.867498 48 H 7.044934 7.487047 8.529253 6.954267 6.142288 16 17 18 19 20 16 C 0.000000 17 C 2.372381 0.000000 18 C 6.623040 6.765450 0.000000 19 C 1.383641 2.788753 7.981061 0.000000 20 C 2.754820 1.391721 8.103877 2.426868 0.000000 21 C 3.394154 4.197572 6.839930 4.125323 4.818368 22 C 6.637268 7.242000 1.368108 7.991683 8.513456 23 C 2.363006 2.386888 8.611914 1.386856 1.385543 24 C 7.897059 7.742085 1.474970 9.246096 9.113556 25 C 4.527217 4.172309 7.362004 5.127998 4.806486 26 C 9.113425 9.103345 2.508845 10.476033 10.470324 27 C 8.079076 7.506716 2.481873 9.378418 8.881025 28 C 10.306407 10.094898 3.779218 11.661073 11.474067 29 C 9.400948 8.676617 3.761310 10.682307 10.038909 30 C 10.435780 9.905006 4.267202 11.755379 11.279616 31 C 11.788915 11.129904 5.705712 13.093366 12.493635 32 H 2.764010 3.827945 4.316424 3.978457 4.790762 33 H 4.121784 4.472364 3.626723 5.449165 5.724482 34 H 2.942639 4.214243 4.642677 4.232654 5.214970 35 H 4.577602 3.786290 4.055883 5.598589 4.952808 36 H 3.417926 2.943270 5.331431 4.193450 3.797768 37 H 4.595753 4.579252 4.295988 5.552190 5.533376 38 H 3.969425 2.874374 4.901463 5.023330 4.187865 39 H 3.352740 1.083720 6.544928 3.872408 2.150562 40 H 2.153782 3.871280 8.644074 1.082569 3.411826 41 H 3.837792 2.167774 8.870260 3.398654 1.083160 42 H 3.323642 4.700002 7.061435 3.989019 5.211867 43 H 7.551040 8.276472 2.211948 8.896386 9.535868 44 H 5.402216 4.693553 8.106478 5.875220 5.211906 45 H 9.239842 9.497023 2.735932 10.604721 10.837892 46 H 7.305302 6.537638 2.666695 8.560532 7.901774 47 H 11.245088 11.130003 4.657201 12.608280 12.507580 48 H 9.738734 8.758991 4.631821 10.965090 10.087365 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763848 8.815019 0.000000 24 C 7.894158 2.538498 9.762660 0.000000 25 C 2.088157 7.684529 5.228536 8.128393 0.000000 26 C 8.980207 3.028774 11.066729 1.400547 9.295175 27 C 8.047171 3.765211 9.704329 1.400290 7.931219 28 C 10.048275 4.410189 12.167565 2.421229 10.159303 29 C 9.221557 4.947463 10.938257 2.420434 8.924022 30 C 10.157425 5.207348 12.109945 2.792411 9.990764 31 C 11.415451 6.621855 13.386678 4.230939 11.103856 32 H 4.775930 4.234031 4.824290 5.696455 5.927197 33 H 3.249916 3.800402 6.104909 4.647177 3.886485 34 H 2.646205 4.410916 5.194186 5.927511 4.133391 35 H 6.317100 4.857277 5.723598 4.842776 6.503505 36 H 5.993538 5.800004 4.322637 6.365253 6.457590 37 H 6.880158 4.686019 5.939085 5.334280 7.534549 38 H 3.771900 5.611239 5.075611 5.596489 3.255607 39 H 4.695353 7.212729 3.374476 7.350495 4.263934 40 H 4.572067 8.505824 2.162047 9.972995 5.820615 41 H 5.659588 9.383916 2.139945 9.782477 5.328591 42 H 1.081186 6.830498 4.884087 8.231149 3.149098 43 H 7.528475 1.079716 9.783722 2.942524 8.467940 44 H 3.131975 8.537499 5.763324 8.743944 1.080287 45 H 9.133908 2.734622 11.312913 2.160691 9.671442 46 H 7.397601 4.023465 8.789956 2.144555 7.166107 47 H 10.926357 5.077216 13.163938 3.406425 11.099031 48 H 9.545849 5.889408 11.089652 3.405708 9.021152 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788600 1.386839 2.426077 0.000000 30 C 2.407783 2.409176 1.399690 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808784 6.143358 8.076540 7.522094 8.388422 33 H 5.755139 4.909033 6.846618 6.150416 7.016422 34 H 6.962614 6.385398 8.189989 7.704181 8.516659 35 H 6.162543 4.636122 7.099704 5.818038 6.952359 36 H 7.643218 6.328640 8.696021 7.561455 8.660584 37 H 6.466011 5.532109 7.557587 6.772053 7.691244 38 H 6.937030 5.226532 7.792230 6.311404 7.520325 39 H 8.741366 6.936235 9.624967 8.014141 9.302232 40 H 11.144711 10.212330 12.378237 11.543054 12.560948 41 H 11.163361 9.420698 12.093960 10.500018 11.792780 42 H 9.247543 8.547106 10.396287 9.777084 10.636803 43 H 2.923161 4.302683 4.254192 5.302092 5.282157 44 H 9.916690 8.402522 10.679199 9.285062 10.390147 45 H 1.084859 3.402903 2.135103 3.873317 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872826 2.151071 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.340000 3.341161 0.000000 34 H 9.893855 2.573853 1.783482 0.000000 35 H 8.200738 3.061797 4.238109 4.687730 0.000000 36 H 9.943479 2.509395 4.736698 4.532744 1.778523 37 H 9.003709 2.491906 4.900992 4.835080 1.775136 38 H 8.697857 4.037876 2.548381 3.499536 3.434283 39 H 10.458427 4.277053 4.511726 4.671534 3.439413 40 H 13.925433 4.518389 6.127528 4.698699 6.488526 41 H 12.943033 5.762696 6.580691 6.223681 5.501763 42 H 11.942133 4.683693 3.643010 2.539141 6.703809 43 H 6.625238 5.171896 4.617346 5.172911 5.919790 44 H 11.414051 6.866880 4.775142 5.184954 7.118374 45 H 4.588772 6.832727 5.972578 6.974498 6.619781 46 H 4.605526 5.574627 4.396610 5.879926 3.792329 47 H 2.671225 8.955793 7.747587 9.034648 8.115509 48 H 2.672553 8.056076 6.631213 8.241851 6.046538 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946234 4.791470 0.000000 39 H 3.052557 4.605686 2.415210 0.000000 40 H 5.022537 6.229364 5.996722 4.954908 0.000000 41 H 4.444056 6.216176 4.751077 2.506491 4.295010 42 H 6.219102 6.998015 4.581581 5.354637 4.198483 43 H 6.846028 5.664855 6.588511 8.267670 9.343659 44 H 7.141381 8.294926 3.774564 4.628932 6.596008 45 H 7.947458 6.666620 7.464502 9.246992 11.185479 46 H 5.505060 4.936394 4.299002 5.911021 9.446109 47 H 9.679142 8.465094 8.829204 10.685876 13.288438 48 H 7.813057 7.194284 6.398735 7.991239 11.882563 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425410 7.478788 0.000000 44 H 5.536345 4.164859 9.324044 0.000000 45 H 11.601772 9.278702 2.277388 10.372281 0.000000 46 H 8.396517 7.964876 4.766823 7.606841 4.292403 47 H 13.148083 11.227724 4.714408 11.628883 2.464820 48 H 10.444466 10.192832 6.321563 9.266701 4.957506 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489783 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890468 0.0620359 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951210773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000305 -0.000003842 -0.000002438 2 9 -0.000000354 -0.000002177 -0.000000990 3 9 -0.000000161 0.000001127 -0.000001439 4 8 0.000000070 0.000001142 0.000000032 5 7 -0.000001014 -0.000001349 0.000002509 6 7 0.000001086 -0.000000048 -0.000001159 7 7 0.000000058 0.000000676 0.000002935 8 7 -0.000000674 -0.000002035 0.000002260 9 7 0.000000170 0.000002613 0.000001544 10 6 -0.000000047 -0.000000914 0.000000537 11 6 -0.000000296 -0.000000029 -0.000001700 12 6 -0.000000123 -0.000001369 0.000001041 13 6 0.000000006 0.000000495 -0.000002263 14 6 0.000000299 0.000000829 -0.000002858 15 6 -0.000000150 -0.000000661 -0.000000282 16 6 -0.000000148 -0.000001015 -0.000000396 17 6 0.000000401 0.000001930 0.000000079 18 6 -0.000000660 -0.000001737 -0.000001448 19 6 -0.000000125 -0.000000621 -0.000001074 20 6 -0.000000298 0.000001960 -0.000000346 21 6 0.000001483 -0.000002038 0.000003877 22 6 0.000000285 -0.000001786 -0.000000561 23 6 0.000000864 0.000001057 -0.000001424 24 6 -0.000000148 -0.000000226 -0.000000611 25 6 -0.000000700 0.000001295 0.000004708 26 6 0.000000212 -0.000000895 -0.000000355 27 6 -0.000000327 0.000000985 0.000000361 28 6 -0.000000320 -0.000000493 0.000000444 29 6 0.000000376 0.000001893 0.000001112 30 6 0.000000331 0.000001309 0.000000123 31 6 -0.000000271 0.000001881 0.000001162 32 1 0.000000368 -0.000001179 -0.000002348 33 1 -0.000000192 -0.000001159 0.000001385 34 1 -0.000000147 -0.000002480 0.000000426 35 1 0.000000273 0.000001995 -0.000002223 36 1 0.000000298 0.000001555 -0.000002900 37 1 0.000000255 0.000000636 -0.000003849 38 1 0.000000058 0.000001606 0.000001555 39 1 0.000000242 0.000002611 0.000000132 40 1 0.000000025 -0.000001552 -0.000001525 41 1 0.000000143 0.000003219 -0.000000502 42 1 -0.000000501 -0.000002617 0.000002272 43 1 -0.000000253 -0.000003349 -0.000001136 44 1 -0.000000243 0.000000937 0.000004833 45 1 -0.000000040 -0.000002161 -0.000000853 46 1 0.000000130 0.000001781 0.000000272 47 1 0.000000056 -0.000000913 0.000000080 48 1 0.000000007 0.000003116 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000226 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= -1.49D-10 DEPred=-1.44D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00272 0.00371 0.00500 0.00590 0.00755 Eigenvalues --- 0.00880 0.01025 0.01273 0.01329 0.01488 Eigenvalues --- 0.01592 0.01805 0.01853 0.02090 0.02098 Eigenvalues --- 0.02147 0.02154 0.02176 0.02184 0.02185 Eigenvalues --- 0.02195 0.02208 0.02210 0.02214 0.02236 Eigenvalues --- 0.02252 0.02265 0.02272 0.02280 0.02290 Eigenvalues --- 0.02419 0.02488 0.02507 0.02754 0.03819 Eigenvalues --- 0.04246 0.04866 0.04913 0.05246 0.05539 Eigenvalues --- 0.05649 0.05752 0.05885 0.06589 0.06724 Eigenvalues --- 0.07142 0.08122 0.08334 0.09283 0.12608 Eigenvalues --- 0.14646 0.15455 0.15767 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16014 0.16035 0.16111 0.16233 0.16950 Eigenvalues --- 0.17534 0.19094 0.20408 0.21944 0.22328 Eigenvalues --- 0.22643 0.23069 0.23490 0.24071 0.24152 Eigenvalues --- 0.24179 0.24518 0.24654 0.24950 0.25004 Eigenvalues --- 0.25058 0.25307 0.25913 0.26114 0.27116 Eigenvalues --- 0.28466 0.28988 0.29298 0.30247 0.31559 Eigenvalues --- 0.31652 0.32797 0.33481 0.34023 0.34481 Eigenvalues --- 0.34543 0.34575 0.34579 0.34874 0.35231 Eigenvalues --- 0.35429 0.35446 0.35481 0.35520 0.35583 Eigenvalues --- 0.35618 0.35699 0.35901 0.36109 0.36228 Eigenvalues --- 0.36848 0.39711 0.40511 0.41925 0.42562 Eigenvalues --- 0.43041 0.44125 0.45056 0.45801 0.45962 Eigenvalues --- 0.46580 0.46832 0.47443 0.47508 0.47525 Eigenvalues --- 0.47940 0.48527 0.49709 0.50457 0.52382 Eigenvalues --- 0.52872 0.53844 0.54761 0.56630 0.61254 Eigenvalues --- 0.63487 0.65694 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.12667256D-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= 2.71718677D-03 Quartic linear search produced a step of -0.14475. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30088 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54851 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49871 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94055 -0.00000 -0.00000 -0.00000 -0.00000 2.94055 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 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1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91226 0.00000 -0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03501 0.00000 -0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 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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=-4.896846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575209 2.611129 2 9 0 -3.549028 -0.892840 1.752678 3 9 0 -6.948386 -0.977078 -1.461367 4 8 0 -0.786725 0.285457 -1.240512 5 7 0 -2.176614 2.001766 0.771966 6 7 0 1.562176 -1.048756 0.241948 7 7 0 -1.970226 2.735675 -0.340486 8 7 0 -3.793297 3.475007 0.761708 9 7 0 8.674564 0.822472 -1.718273 10 6 0 -1.503637 -0.190073 -0.129135 11 6 0 -0.871349 -1.552340 0.278041 12 6 0 -1.367144 0.826962 1.029356 13 6 0 -2.977646 -0.400925 -0.488535 14 6 0 -0.777672 -2.496290 -0.923288 15 6 0 0.491067 -1.368063 0.895017 16 6 0 -3.933646 -0.747363 0.463647 17 6 0 -3.427245 -0.257161 -1.801626 18 6 0 2.658353 -0.942766 1.073577 19 6 0 -5.271760 -0.946278 0.173223 20 6 0 -4.761789 -0.448917 -2.146745 21 6 0 -3.273852 2.445879 1.406128 22 6 0 2.401171 -1.189100 2.394522 23 6 0 -5.660457 -0.789954 -1.148838 24 6 0 3.961491 -0.574990 0.488676 25 6 0 -2.963071 3.608058 -0.300670 26 6 0 5.147312 -0.667955 1.228081 27 6 0 4.015786 -0.122096 -0.835239 28 6 0 6.361387 -0.307498 0.665584 29 6 0 5.226197 0.239282 -1.407632 30 6 0 6.403003 0.149051 -0.656901 31 6 0 7.661409 0.522175 -1.245589 32 1 0 -1.530163 -1.985176 1.038841 33 1 0 -0.318887 1.128082 1.100314 34 1 0 -1.690865 0.404725 1.980792 35 1 0 -0.106676 -2.071737 -1.670549 36 1 0 -1.762960 -2.646169 -1.370716 37 1 0 -0.385859 -3.465387 -0.607107 38 1 0 -1.007188 1.226974 -1.351353 39 1 0 -2.700773 0.003022 -2.562542 40 1 0 -5.980664 -1.210203 0.947662 41 1 0 -5.109310 -0.338299 -3.166660 42 1 0 -3.641056 1.995447 2.317849 43 1 0 3.078630 -1.156947 3.234643 44 1 0 -3.084686 4.365041 -1.061726 45 1 0 5.127643 -1.037508 2.247868 46 1 0 3.095207 -0.057225 -1.403568 47 1 0 7.278765 -0.382323 1.238544 48 1 0 5.267637 0.592367 -2.431958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429354 0.000000 3 F 8.723052 4.678976 0.000000 4 O 4.542635 4.240033 6.293555 0.000000 5 N 4.969717 3.350233 6.052363 2.987905 0.000000 6 N 2.561671 5.332075 8.679636 3.081419 4.854396 7 N 5.886786 4.476614 6.310546 2.866058 1.348616 8 N 7.035472 4.485508 5.892174 4.818878 2.187283 9 N 9.349403 12.822090 15.728348 9.488553 11.195539 10 C 3.804270 2.866832 5.660345 1.405435 2.463543 11 C 2.836918 3.127212 6.347192 2.385511 3.818292 12 C 3.566895 2.870807 6.372482 2.404665 1.449709 13 C 4.982553 2.364634 4.128574 2.415931 2.829036 14 C 3.956160 4.172800 6.377715 2.799791 5.006340 15 C 1.746749 4.157377 7.813506 2.987869 4.299699 16 C 5.211784 1.353032 3.584286 3.724779 3.277183 17 C 6.212555 3.612754 3.610054 2.753475 3.645573 18 C 2.536694 6.244618 9.935621 4.328060 5.669052 19 C 6.519925 2.337806 2.341775 4.861209 4.316177 20 C 7.362223 4.107719 2.351574 4.142668 4.605198 21 C 5.809621 3.367917 5.782850 4.225864 1.342881 22 C 1.716806 5.992045 10.115684 5.054747 5.811233 23 C 7.466655 3.589918 1.338451 4.991810 4.860077 24 C 3.983416 7.622770 11.090075 5.126014 6.663052 25 C 7.005396 4.981734 6.184936 4.081601 2.085482 26 C 4.705201 8.715050 12.394942 6.497364 7.808671 27 C 4.970297 8.032295 11.015266 4.836781 6.740899 28 C 6.079878 9.987028 13.495270 7.421611 8.845421 29 C 6.288639 9.395415 12.235313 6.015421 7.915719 30 C 6.759821 10.292450 13.422925 7.214666 8.892921 31 C 8.194240 11.690414 14.688105 8.451452 10.151178 32 H 2.793715 2.403866 6.051813 3.302109 4.047818 33 H 3.273643 3.865684 7.412433 2.531472 2.079011 34 H 3.199748 2.277823 6.434234 3.347909 2.061008 35 H 4.393209 4.995804 6.931885 2.490735 5.181115 36 H 4.824834 4.002472 5.448185 3.092639 5.134734 37 H 3.899084 4.710862 7.070234 3.825012 5.915945 38 H 5.158940 4.537573 6.337806 0.973316 2.544867 39 H 6.411968 4.488120 4.496153 2.343313 3.922838 40 H 6.935441 2.581012 2.606580 5.831132 4.981808 41 H 8.315988 5.190557 2.588100 4.773244 5.439613 42 H 5.661320 2.944502 5.835822 4.871673 2.129409 43 H 2.453883 6.796456 11.073658 6.086748 6.607559 44 H 7.963872 5.981789 6.605008 4.685680 3.126034 45 H 4.432965 8.691994 12.632995 6.992766 8.047835 46 H 4.894653 7.403107 10.085793 3.900437 6.063372 47 H 6.784589 10.852007 14.493277 8.464264 9.762467 48 H 7.113973 9.871707 12.354611 6.178109 8.226081 6 7 8 9 10 6 N 0.000000 7 N 5.209511 0.000000 8 N 7.029628 2.255001 0.000000 9 N 7.611177 10.902761 12.985908 0.000000 10 C 3.205347 2.970248 4.412364 10.351154 0.000000 11 C 2.485346 4.469584 5.834889 10.037403 1.556070 12 C 3.566405 2.425563 3.601388 10.410830 1.547609 13 C 4.643628 3.297738 4.153462 11.780618 1.531773 14 C 2.987979 5.397713 6.898522 10.049425 2.544866 15 C 1.294500 4.942175 6.467524 8.865514 2.532863 16 C 5.508543 4.078381 4.235203 12.891551 2.562597 17 C 5.449508 3.635231 4.542439 12.150157 2.549900 18 C 1.380017 6.079000 7.825457 6.863328 4.397184 19 C 6.835050 4.972001 4.698928 14.184716 3.855128 20 C 6.786618 4.604022 4.979383 13.503170 3.841002 21 C 6.079059 2.198654 1.320684 12.456403 3.526888 22 C 2.314560 6.480219 7.924103 7.766399 4.755463 23 C 7.359870 5.167329 5.032530 14.436654 4.321897 24 C 2.458056 6.843485 8.752929 5.388560 5.513391 25 C 6.515997 1.322263 1.354852 12.050047 4.072490 26 C 3.737735 8.043907 9.864894 4.831551 6.804817 27 C 2.835354 6.651614 8.744779 4.834891 5.564821 28 C 4.874562 8.926861 10.836706 3.508617 7.905946 29 C 4.219621 7.691507 9.824826 3.511103 6.863641 30 C 5.067176 8.769362 10.818455 2.596150 7.931488 31 C 6.471572 9.924071 11.998281 1.157622 9.260229 32 H 3.327835 4.937877 5.917109 10.937140 2.141791 33 H 3.002301 2.717936 4.206452 9.429740 2.157014 34 H 3.964652 3.301470 3.915740 11.013615 2.200144 35 H 2.736641 5.324763 7.090375 9.246021 2.805016 36 H 4.026033 5.483482 6.792517 11.004280 2.764268 37 H 3.218049 6.405815 7.851965 10.085221 3.493646 38 H 3.784070 2.055596 4.157053 9.697142 1.936053 39 H 5.210004 3.597030 4.929393 11.436021 2.718802 40 H 7.577501 5.771732 5.174007 15.033784 4.716346 41 H 7.525429 5.224024 5.630743 13.908285 4.716927 42 H 6.375748 3.225888 2.152638 13.013095 3.915711 43 H 3.356719 7.309240 8.648340 7.730715 5.766023 44 H 7.252730 2.101677 2.149232 12.298813 4.911060 45 H 4.091014 8.444893 10.107158 5.636527 7.095221 46 H 2.457852 5.881245 8.038443 5.657043 4.774012 47 H 5.840952 9.887319 11.734433 3.484616 8.890337 48 H 4.855255 7.832923 10.030435 3.488474 7.194815 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899270 3.069113 0.000000 15 C 1.506916 2.879085 3.857661 2.487736 0.000000 16 C 3.171765 3.063569 1.393055 3.865554 4.488812 17 C 3.540495 3.665214 1.395354 3.578465 4.884583 18 C 3.669232 4.397559 5.873524 4.266987 2.215827 19 C 4.443187 4.373027 2.449141 4.878699 5.823149 20 C 4.715151 4.820695 2.436212 4.643466 6.139189 21 C 4.798995 2.529502 3.432459 6.006840 5.383493 22 C 3.914183 4.486467 6.153448 4.777201 2.434962 23 C 5.054974 5.078531 2.790128 5.177262 6.507903 24 C 4.935173 5.536439 7.009770 5.305158 3.583004 25 C 5.598207 3.471375 4.013409 6.513578 6.174344 26 C 6.157028 6.686733 8.308611 6.563278 4.720349 27 C 5.212397 5.775237 7.007570 5.349933 4.119449 28 C 7.349306 7.819816 9.410540 7.634231 5.969765 29 C 6.575065 7.053823 8.279954 6.615465 5.505198 30 C 7.528948 7.979863 9.398266 7.657081 6.297703 31 C 8.912522 9.315742 10.705828 8.968450 7.718096 32 H 1.095536 2.816876 2.633996 2.162737 2.118227 33 H 2.857623 1.092955 3.454172 4.176304 2.632282 34 H 2.720491 1.090097 2.898699 4.205175 3.013721 35 H 2.156734 4.157009 3.525796 1.090357 2.726643 36 H 2.170215 4.240242 2.700893 1.092451 3.442055 37 H 2.163085 4.697360 4.015264 1.092078 2.724728 38 H 3.224588 2.440769 2.697632 3.754812 3.745018 39 H 3.719524 3.919078 2.131041 3.554158 4.901269 40 H 5.164353 5.043935 3.425742 5.676760 6.473870 41 H 5.594656 5.741793 3.423487 5.334111 6.994416 42 H 4.941547 2.862909 3.749467 6.235354 5.514716 43 H 4.949764 5.344539 7.149273 5.826945 3.494839 44 H 6.458269 4.454276 4.801504 7.240121 7.034439 45 H 6.335075 6.866096 8.578395 6.859812 4.841209 46 H 4.560345 5.158825 6.151013 4.602053 3.712591 47 H 8.289504 8.732575 10.400823 8.605146 6.867498 48 H 7.044929 7.487059 8.529257 6.954254 6.142285 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623039 6.765452 0.000000 19 C 1.383641 2.788754 7.981062 0.000000 20 C 2.754820 1.391720 8.103880 2.426869 0.000000 21 C 3.394170 4.197575 6.839924 4.125338 4.818371 22 C 6.637267 7.242002 1.368108 7.991683 8.513458 23 C 2.363006 2.386888 8.611915 1.386855 1.385543 24 C 7.897058 7.742087 1.474970 9.246096 9.113559 25 C 4.527238 4.172320 7.361995 5.128021 4.806499 26 C 9.113421 9.103345 2.508845 10.476032 10.470325 27 C 8.079079 7.506720 2.481874 9.378421 8.881029 28 C 10.306404 10.094898 3.779217 11.661071 11.474068 29 C 9.400950 8.676620 3.761310 10.682310 10.038912 30 C 10.435779 9.905007 4.267203 11.755379 11.279618 31 C 11.788915 11.129905 5.705712 13.093367 12.493637 32 H 2.764011 3.827950 4.316422 3.978460 4.790767 33 H 4.121785 4.472363 3.626718 5.449166 5.724481 34 H 2.942635 4.214237 4.642679 4.232649 5.214963 35 H 4.577603 3.786296 4.055884 5.598593 4.952815 36 H 3.417927 2.943277 5.331432 4.193454 3.797776 37 H 4.595755 4.579259 4.295991 5.552194 5.533384 38 H 3.969431 2.874383 4.901453 5.023339 4.187874 39 H 3.352740 1.083720 6.544930 3.872409 2.150563 40 H 2.153782 3.871282 8.644073 1.082569 3.411828 41 H 3.837792 2.167775 8.870264 3.398655 1.083160 42 H 3.323655 4.700003 7.061435 3.989030 5.211867 43 H 7.551039 8.276474 2.211948 8.896386 9.535869 44 H 5.402237 4.693565 8.106469 5.875245 5.211923 45 H 9.239837 9.497023 2.735932 10.604718 10.837893 46 H 7.305309 6.537644 2.666696 8.560538 7.901779 47 H 11.245082 11.130002 4.657200 12.608276 12.507580 48 H 9.738737 8.758994 4.631821 10.965094 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763858 8.815019 0.000000 24 C 7.894147 2.538499 9.762660 0.000000 25 C 2.088158 7.684522 5.228555 8.128378 0.000000 26 C 8.980181 3.028772 11.066728 1.400547 9.295143 27 C 8.047176 3.765214 9.704331 1.400290 7.931221 28 C 10.048250 4.410188 12.167564 2.421229 10.159269 29 C 9.221558 4.947466 10.938259 2.420434 8.924020 30 C 10.157412 5.207349 12.109946 2.792412 9.990745 31 C 11.415436 6.621856 13.386678 4.230939 11.103834 32 H 4.775939 4.234029 4.824294 5.696453 5.927207 33 H 3.249912 3.800398 6.104908 4.647171 3.886482 34 H 2.646204 4.410919 5.194179 5.927511 4.133391 35 H 6.317103 4.857278 5.723602 4.842777 6.503510 36 H 5.993547 5.800005 4.322643 6.365254 6.457602 37 H 6.880166 4.686021 5.939091 5.334283 7.534557 38 H 3.771896 5.611230 5.075620 5.596477 3.255608 39 H 4.695349 7.212730 3.374477 7.350496 4.263936 40 H 4.572084 8.505822 2.162048 9.972994 5.820639 41 H 5.659589 9.383919 2.139945 9.782481 5.328600 42 H 1.081186 6.830500 4.884092 8.231145 3.149098 43 H 7.528469 1.079716 9.783722 2.942525 8.467931 44 H 3.131975 8.537492 5.763346 8.743928 1.080287 45 H 9.133873 2.734618 11.312912 2.160692 9.671400 46 H 7.397623 4.023470 8.789961 2.144555 7.166130 47 H 10.926323 5.077213 13.163936 3.406425 11.098988 48 H 9.545860 5.889411 11.089654 3.405708 9.021160 26 27 28 29 30 26 C 0.000000 27 C 2.415700 0.000000 28 C 1.385753 2.790823 0.000000 29 C 2.788599 1.386839 2.426077 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456939 1.438528 32 H 6.808785 6.143354 8.076540 7.522091 8.388420 33 H 5.755120 4.909043 6.846601 6.150424 7.016417 34 H 6.962606 6.385408 8.189982 7.704189 8.516660 35 H 6.162552 4.636112 7.099712 5.818030 6.952360 36 H 7.643228 6.328632 8.696029 7.561448 8.660586 37 H 6.466027 5.532098 7.557601 6.772044 7.691247 38 H 6.937009 5.226531 7.792210 6.311401 7.520313 39 H 8.741366 6.936238 9.624966 8.014143 9.302233 40 H 11.144707 10.212331 12.378233 11.543056 12.560947 41 H 11.163365 9.420702 12.093963 10.500023 11.792784 42 H 9.247524 8.547115 10.396268 9.777090 10.636796 43 H 2.923157 4.302687 4.254189 5.302095 5.282159 44 H 9.916656 8.402523 10.679163 9.285058 10.390125 45 H 1.084859 3.402904 2.135102 3.873316 3.387055 46 H 3.392596 1.083823 3.874528 2.151523 3.397290 47 H 2.150532 3.874962 1.084188 3.406123 2.154536 48 H 3.872826 2.151070 3.405997 1.084265 2.153234 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339995 3.341159 0.000000 34 H 9.893855 2.573854 1.783483 0.000000 35 H 8.200740 3.061797 4.238107 4.687730 0.000000 36 H 9.943480 2.509397 4.736697 4.532743 1.778524 37 H 9.003712 2.491908 4.900992 4.835083 1.775136 38 H 8.697845 4.037876 2.548374 3.499529 3.434283 39 H 10.458428 4.277057 4.511723 4.671527 3.439421 40 H 13.925432 4.518390 6.127527 4.698694 6.488528 41 H 12.943037 5.762702 6.580690 6.223674 5.501772 42 H 11.942125 4.683705 3.643009 2.539143 6.703816 43 H 6.625240 5.171894 4.617341 5.172914 5.919791 44 H 11.414026 6.866890 4.775140 5.184956 7.118380 45 H 4.588772 6.832731 5.972550 6.974483 6.619798 46 H 4.605526 5.574622 4.396636 5.879947 3.792307 47 H 2.671226 8.955794 7.747564 9.034636 8.115521 48 H 2.672554 8.056070 6.631228 8.241864 6.046523 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946238 4.791471 0.000000 39 H 3.052565 4.605694 2.415216 0.000000 40 H 5.022539 6.229366 5.996730 4.954909 0.000000 41 H 4.444067 6.216187 4.751087 2.506493 4.295012 42 H 6.219112 6.998027 4.581578 5.354633 4.198496 43 H 6.846029 5.664858 6.588501 8.267671 9.343656 44 H 7.141393 8.294935 3.774567 4.628936 6.596035 45 H 7.947475 6.666647 7.464477 9.246991 11.185474 46 H 5.505042 4.936368 4.299015 5.911026 9.446114 47 H 9.679154 8.465115 8.829180 10.685875 13.288433 48 H 7.813043 7.194266 6.398738 7.991242 11.882565 41 42 43 44 45 41 H 0.000000 42 H 6.138565 0.000000 43 H 10.425412 7.478788 0.000000 44 H 5.536358 4.164859 9.324034 0.000000 45 H 11.601776 9.278674 2.277377 10.372237 0.000000 46 H 8.396522 7.964900 4.766830 7.606863 4.292404 47 H 13.148086 11.227697 4.714403 11.628836 2.464818 48 H 10.444470 10.192846 6.321568 9.266709 4.957506 46 47 48 46 H 0.000000 47 H 4.958690 0.000000 48 H 2.489781 4.297353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620360 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5942112743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2127 1095. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000168 -0.000002376 -0.000002098 2 9 -0.000000178 -0.000002236 -0.000001574 3 9 0.000000087 0.000001197 -0.000001328 4 8 0.000000648 0.000001281 0.000000528 5 7 0.000000401 0.000000196 0.000002777 6 7 0.000000495 0.000000367 -0.000001441 7 7 -0.000000246 -0.000000021 0.000002983 8 7 0.000000096 -0.000000135 0.000004137 9 7 0.000000419 0.000002476 0.000001451 10 6 -0.000000158 -0.000000410 0.000000077 11 6 0.000000028 -0.000000273 -0.000001745 12 6 -0.000000196 -0.000001275 0.000001185 13 6 0.000000129 0.000000625 -0.000000928 14 6 0.000000393 0.000001065 -0.000002806 15 6 -0.000000382 -0.000001576 -0.000000668 16 6 -0.000000555 -0.000001138 -0.000000304 17 6 0.000000338 0.000001793 0.000000005 18 6 -0.000000422 -0.000000973 -0.000001219 19 6 0.000000501 -0.000000530 -0.000000935 20 6 -0.000000368 0.000001978 -0.000000386 21 6 -0.000000442 -0.000003392 0.000002374 22 6 0.000000191 -0.000003043 -0.000000775 23 6 0.000000288 0.000000887 -0.000001566 24 6 -0.000000136 -0.000000183 -0.000000643 25 6 -0.000000889 -0.000000217 0.000003928 26 6 0.000000044 -0.000001137 -0.000000190 27 6 -0.000000102 0.000000931 0.000000625 28 6 0.000000305 -0.000000219 -0.000000184 29 6 0.000000676 0.000002141 0.000000869 30 6 0.000000230 0.000001094 0.000000587 31 6 -0.000000815 0.000002049 0.000001305 32 1 0.000000102 -0.000001314 -0.000002368 33 1 -0.000000275 -0.000001350 0.000001316 34 1 -0.000000008 -0.000002514 0.000000351 35 1 0.000000176 0.000001894 -0.000002191 36 1 0.000000196 0.000001511 -0.000002999 37 1 0.000000249 0.000000646 -0.000003797 38 1 -0.000000071 0.000001472 0.000001348 39 1 0.000000161 0.000002589 -0.000000067 40 1 -0.000000028 -0.000001506 -0.000001761 41 1 0.000000142 0.000003247 -0.000000495 42 1 -0.000000362 -0.000002888 0.000002275 43 1 -0.000000220 -0.000003605 -0.000001026 44 1 -0.000000068 0.000001000 0.000004840 45 1 -0.000000113 -0.000002157 -0.000000976 46 1 -0.000000038 0.000001862 0.000000351 47 1 -0.000000141 -0.000000921 -0.000000133 48 1 0.000000084 0.000003087 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 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 0.000000619 RMS 0.000000180 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= 2.73D-12 DEPred=-4.90D-11 R=-5.57D-02 Trust test=-5.57D-02 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00295 0.00371 0.00433 0.00610 0.00770 Eigenvalues --- 0.00895 0.01086 0.01271 0.01366 0.01493 Eigenvalues --- 0.01563 0.01804 0.01845 0.02094 0.02098 Eigenvalues --- 0.02148 0.02154 0.02180 0.02184 0.02189 Eigenvalues --- 0.02200 0.02207 0.02209 0.02222 0.02236 Eigenvalues --- 0.02245 0.02272 0.02275 0.02280 0.02289 Eigenvalues --- 0.02420 0.02481 0.02505 0.02771 0.03977 Eigenvalues --- 0.04198 0.04872 0.04941 0.05217 0.05534 Eigenvalues --- 0.05649 0.05750 0.05899 0.06574 0.06702 Eigenvalues --- 0.07214 0.08154 0.08362 0.09296 0.12630 Eigenvalues --- 0.14641 0.15072 0.15836 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16024 0.16040 0.16147 0.16230 0.16969 Eigenvalues --- 0.17560 0.19048 0.20576 0.21936 0.22348 Eigenvalues --- 0.22623 0.22830 0.23511 0.24045 0.24153 Eigenvalues --- 0.24296 0.24484 0.24776 0.24962 0.25000 Eigenvalues --- 0.25042 0.25379 0.25919 0.26184 0.27306 Eigenvalues --- 0.28384 0.28681 0.29295 0.30149 0.31552 Eigenvalues --- 0.31649 0.32813 0.33523 0.34036 0.34469 Eigenvalues --- 0.34552 0.34572 0.34575 0.34862 0.35198 Eigenvalues --- 0.35441 0.35480 0.35517 0.35547 0.35592 Eigenvalues --- 0.35621 0.35707 0.35899 0.36112 0.36212 Eigenvalues --- 0.36948 0.39734 0.40397 0.41912 0.42666 Eigenvalues --- 0.43034 0.44125 0.44685 0.45819 0.46249 Eigenvalues --- 0.46577 0.46787 0.47388 0.47458 0.47644 Eigenvalues --- 0.48014 0.48896 0.49780 0.50837 0.52343 Eigenvalues --- 0.52900 0.53962 0.54657 0.56659 0.61102 Eigenvalues --- 0.63886 0.66343 1.29873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.29592895D-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= 2.94779091D-03 Quartic linear search produced a step of -0.54380. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30088 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94055 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 -0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 -0.00000 0.00000 0.00000 1.90911 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 0.00000 2.07369 A47 2.20664 -0.00000 -0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12457 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 0.00000 -0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A82 2.09125 0.00000 -0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00652 -0.00000 -0.00001 0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 -0.00000 -3.13250 D3 -0.00684 0.00000 0.00001 -0.00000 0.00000 -0.00683 D4 3.12538 0.00000 0.00000 -0.00000 -0.00000 3.12538 D5 -2.87869 -0.00000 -0.00001 -0.00001 -0.00002 -2.87871 D6 -0.79971 -0.00000 -0.00001 -0.00001 -0.00002 -0.79973 D7 1.32432 0.00000 -0.00001 -0.00001 -0.00002 1.32429 D8 3.02914 -0.00000 -0.00000 -0.00002 -0.00002 3.02912 D9 0.01534 0.00000 0.00001 0.00000 0.00001 0.01535 D10 -1.02244 0.00000 0.00001 0.00000 0.00001 -1.02243 D11 1.05204 0.00000 0.00000 0.00000 0.00001 1.05205 D12 3.12375 0.00000 0.00000 0.00000 0.00001 3.12376 D13 1.96214 -0.00000 -0.00001 -0.00002 -0.00002 1.96212 D14 -2.24657 -0.00000 -0.00001 -0.00002 -0.00003 -2.24659 D15 -0.17486 -0.00000 -0.00001 -0.00002 -0.00002 -0.17488 D16 -0.02135 -0.00000 -0.00001 0.00000 -0.00001 -0.02136 D17 3.12525 -0.00000 -0.00000 0.00000 -0.00000 3.12525 D18 -3.01893 -0.00000 0.00000 0.00002 0.00002 -3.01891 D19 0.12766 0.00000 0.00001 0.00002 0.00003 0.12769 D20 -0.00420 0.00000 0.00000 -0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13115 -0.00000 -0.00000 -0.00000 -0.00000 3.13114 D26 0.01693 0.00000 0.00001 -0.00000 0.00001 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 -0.00000 -0.00001 0.00000 -0.00000 -0.00737 D29 3.13990 -0.00000 -0.00000 0.00000 -0.00000 3.13990 D30 -0.90658 -0.00000 -0.00000 0.00000 -0.00000 -0.90658 D31 1.24124 -0.00000 -0.00000 -0.00000 -0.00000 1.24123 D32 -2.99131 -0.00000 -0.00000 -0.00000 -0.00000 -2.99131 D33 -2.97253 0.00000 -0.00000 0.00000 0.00000 -2.97253 D34 -0.82472 0.00000 -0.00000 0.00000 0.00000 -0.82472 D35 1.22592 0.00000 -0.00000 0.00000 0.00000 1.22592 D36 1.18725 0.00000 -0.00000 -0.00000 -0.00000 1.18725 D37 -2.94812 -0.00000 -0.00000 -0.00000 -0.00000 -2.94813 D38 -0.89749 0.00000 0.00000 -0.00000 -0.00000 -0.89749 D39 1.29234 0.00000 0.00000 0.00001 0.00001 1.29235 D40 -0.78825 0.00000 0.00000 0.00001 0.00001 -0.78824 D41 -2.89775 0.00000 0.00000 0.00001 0.00001 -2.89774 D42 -2.94358 -0.00000 0.00000 0.00001 0.00001 -2.94358 D43 1.25901 -0.00000 0.00000 0.00001 0.00001 1.25902 D44 -0.85049 -0.00000 0.00000 0.00001 0.00001 -0.85048 D45 -0.83229 -0.00000 0.00000 0.00001 0.00001 -0.83228 D46 -2.91288 -0.00000 0.00000 0.00001 0.00001 -2.91287 D47 1.26081 -0.00000 0.00000 0.00001 0.00001 1.26082 D48 -3.03430 -0.00000 0.00000 0.00001 0.00001 -3.03430 D49 0.11120 -0.00000 0.00000 0.00001 0.00001 0.11121 D50 1.19180 0.00000 0.00000 0.00001 0.00001 1.19181 D51 -1.94588 0.00000 0.00000 0.00001 0.00001 -1.94587 D52 -0.92687 -0.00000 0.00000 0.00001 0.00001 -0.92686 D53 2.21864 -0.00000 0.00000 0.00001 0.00001 2.21865 D54 1.11028 -0.00000 -0.00000 0.00000 0.00000 1.11029 D55 -0.98980 0.00000 -0.00000 0.00000 0.00000 -0.98980 D56 -3.08473 0.00000 -0.00000 0.00000 0.00000 -3.08473 D57 -1.05347 0.00000 0.00000 0.00000 0.00000 -1.05347 D58 3.12963 0.00000 -0.00000 0.00000 0.00000 3.12963 D59 1.03470 0.00000 0.00000 0.00000 0.00000 1.03470 D60 -3.12308 -0.00000 -0.00000 0.00000 0.00000 -3.12307 D61 1.06002 0.00000 -0.00000 0.00000 0.00000 1.06003 D62 -1.03491 0.00000 -0.00000 0.00000 0.00000 -1.03490 D63 1.86287 0.00000 -0.00001 -0.00000 -0.00001 1.86286 D64 -1.27586 0.00000 -0.00000 -0.00000 -0.00001 -1.27586 D65 -2.26161 0.00000 -0.00001 -0.00000 -0.00001 -2.26162 D66 0.88285 0.00000 -0.00000 -0.00001 -0.00001 0.88284 D67 -0.17228 0.00000 -0.00001 -0.00000 -0.00001 -0.17228 D68 2.97218 0.00000 -0.00000 -0.00000 -0.00001 2.97218 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00896 D70 -3.14061 0.00000 0.00000 -0.00000 0.00000 -3.14061 D71 -3.13638 -0.00000 -0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D73 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13809 D74 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 -0.00000 0.00000 3.13684 D78 -0.00262 0.00000 0.00000 -0.00000 0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D83 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00001 0.00000 -0.00000 0.00616 D86 -3.12510 -0.00000 -0.00000 0.00000 0.00000 -3.12510 D87 3.13803 -0.00000 -0.00001 0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95242 0.00000 0.00001 0.00001 0.00003 -2.95240 D90 0.18960 0.00000 0.00002 0.00001 0.00003 0.18963 D91 0.19925 0.00000 0.00001 0.00001 0.00003 0.19928 D92 -2.94191 0.00000 0.00001 0.00001 0.00003 -2.94188 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02413 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D117 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.740593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575187 2.611136 2 9 0 -3.549032 -0.892813 1.752680 3 9 0 -6.948378 -0.977074 -1.461376 4 8 0 -0.786716 0.285463 -1.240504 5 7 0 -2.176619 2.001771 0.771974 6 7 0 1.562179 -1.048753 0.241951 7 7 0 -1.970249 2.735673 -0.340485 8 7 0 -3.793335 3.474977 0.761703 9 7 0 8.674571 0.822451 -1.718279 10 6 0 -1.503634 -0.190066 -0.129130 11 6 0 -0.871347 -1.552332 0.278047 12 6 0 -1.367141 0.826972 1.029360 13 6 0 -2.977642 -0.400917 -0.488534 14 6 0 -0.777667 -2.496281 -0.923282 15 6 0 0.491070 -1.368054 0.895023 16 6 0 -3.933646 -0.747346 0.463647 17 6 0 -3.427234 -0.257168 -1.801628 18 6 0 2.658357 -0.942762 1.073579 19 6 0 -5.271758 -0.946262 0.173221 20 6 0 -4.761778 -0.448926 -2.146751 21 6 0 -3.273870 2.445861 1.406129 22 6 0 2.401175 -1.189089 2.394526 23 6 0 -5.660450 -0.789950 -1.148844 24 6 0 3.961496 -0.574993 0.488676 25 6 0 -2.963112 3.608036 -0.300676 26 6 0 5.147321 -0.667988 1.228071 27 6 0 4.015786 -0.122073 -0.835230 28 6 0 6.361397 -0.307533 0.665572 29 6 0 5.226197 0.239303 -1.407624 30 6 0 6.403008 0.149042 -0.656904 31 6 0 7.661414 0.522161 -1.245595 32 1 0 -1.530161 -1.985169 1.038846 33 1 0 -0.318886 1.128097 1.100309 34 1 0 -1.690852 0.404733 1.980800 35 1 0 -0.106669 -2.071729 -1.670541 36 1 0 -1.762955 -2.646157 -1.370714 37 1 0 -0.385857 -3.465379 -0.607101 38 1 0 -1.007193 1.226976 -1.351357 39 1 0 -2.700759 0.003004 -2.562544 40 1 0 -5.980667 -1.210179 0.947658 41 1 0 -5.109294 -0.338318 -3.166669 42 1 0 -3.641065 1.995430 2.317854 43 1 0 3.078634 -1.156932 3.234647 44 1 0 -3.084741 4.365011 -1.061738 45 1 0 5.127655 -1.037562 2.247849 46 1 0 3.095203 -0.057179 -1.403550 47 1 0 7.278778 -0.382382 1.238521 48 1 0 5.267634 0.592408 -2.431944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429362 0.000000 3 F 8.723053 4.678976 0.000000 4 O 4.542625 4.240032 6.293557 0.000000 5 N 4.969708 3.350211 6.052359 2.987910 0.000000 6 N 2.561671 5.332083 8.679634 3.081415 4.854404 7 N 5.886783 4.476584 6.310520 2.866061 1.348617 8 N 7.035462 4.485455 5.892125 4.818877 2.187284 9 N 9.349403 12.822097 15.728345 9.488550 11.195557 10 C 3.804264 2.866831 5.660345 1.405436 2.463543 11 C 2.836918 3.127221 6.347191 2.385509 3.818291 12 C 3.566886 2.870802 6.372485 2.404663 1.449709 13 C 4.982551 2.364634 4.128574 2.415933 2.829033 14 C 3.956163 4.172811 6.377712 2.799788 5.006339 15 C 1.746748 4.157386 7.813506 2.987864 4.299700 16 C 5.211787 1.353032 3.584286 3.724780 3.277171 17 C 6.212549 3.612753 3.610054 2.753478 3.645582 18 C 2.536693 6.244626 9.935620 4.328053 5.669060 19 C 6.519928 2.337806 2.341775 4.861210 4.316166 20 C 7.362219 4.107718 2.351574 4.142671 4.605204 21 C 5.809609 3.367871 5.782827 4.225863 1.342881 22 C 1.716806 5.992054 10.115685 5.054740 5.811236 23 C 7.466655 3.589918 1.338451 4.991812 4.860074 24 C 3.983415 7.622778 11.090073 5.126009 6.663064 25 C 7.005391 4.981688 6.184885 4.081600 2.085482 26 C 4.705202 8.715063 12.394942 6.497363 7.808696 27 C 4.970294 8.032297 11.015261 4.836772 6.740898 28 C 6.079879 9.987040 13.495270 7.421610 8.845447 29 C 6.288637 9.395417 12.235308 6.015413 7.915721 30 C 6.759821 10.292457 13.422922 7.214661 8.892936 31 C 8.194240 11.690420 14.688101 8.451448 10.151194 32 H 2.793718 2.403881 6.051813 3.302108 4.047816 33 H 3.273642 3.865684 7.412432 2.531463 2.079010 34 H 3.199730 2.277828 6.434249 3.347907 2.061009 35 H 4.393209 4.995814 6.931883 2.490733 5.181117 36 H 4.824838 4.002484 5.448181 3.092635 5.134730 37 H 3.899091 4.710875 7.070228 3.825010 5.915944 38 H 5.158939 4.537565 6.337793 0.973316 2.544877 39 H 6.411959 4.488120 4.496153 2.343317 3.922857 40 H 6.935449 2.581013 2.606578 5.831134 4.981793 41 H 8.315983 5.190557 2.588101 4.773248 5.439623 42 H 5.661304 2.944459 5.835810 4.871673 2.129410 43 H 2.453883 6.796465 11.073660 6.086740 6.607560 44 H 7.963869 5.981741 6.604943 4.685678 3.126034 45 H 4.432967 8.692010 12.632996 6.992767 8.047867 46 H 4.894649 7.403103 10.085786 3.900421 6.063356 47 H 6.784591 10.852022 14.493278 8.464265 9.762500 48 H 7.113970 9.871705 12.354604 6.178099 8.226075 6 7 8 9 10 6 N 0.000000 7 N 5.209526 0.000000 8 N 7.029638 2.255001 0.000000 9 N 7.611177 10.902795 12.985949 0.000000 10 C 3.205348 2.970244 4.412352 10.351157 0.000000 11 C 2.485346 4.469581 5.834876 10.037403 1.556069 12 C 3.566409 2.425563 3.601387 10.410837 1.547610 13 C 4.643627 3.297720 4.153433 11.780618 1.531773 14 C 2.987974 5.397708 6.898503 10.049418 2.544865 15 C 1.294501 4.942180 6.467522 8.865515 2.532861 16 C 5.508547 4.078354 4.235154 12.891555 2.562597 17 C 5.449501 3.635222 4.542422 12.150153 2.549900 18 C 1.380016 6.079017 7.825472 6.863329 4.397184 19 C 6.835052 4.971971 4.698872 14.184718 3.855128 20 C 6.786613 4.604009 4.979357 13.503165 3.841003 21 C 6.079064 2.198654 1.320684 12.456430 3.526878 22 C 2.314560 6.480230 7.924113 7.766399 4.755462 23 C 7.359868 5.167305 5.032485 14.436652 4.321897 24 C 2.458056 6.843508 8.752953 5.388560 5.513392 25 C 6.516011 1.322263 1.354852 12.050094 4.072478 26 C 3.737734 8.043946 9.864936 4.831550 6.804822 27 C 2.835355 6.651623 8.744789 4.834892 5.564817 28 C 4.874561 8.926902 10.836752 3.508616 7.905951 29 C 4.219622 7.691520 9.824842 3.511104 6.863638 30 C 5.067176 8.769391 10.818489 2.596150 7.931490 31 C 6.471571 9.924102 11.998318 1.157623 9.260231 32 H 3.327835 4.937872 5.917090 10.937140 2.141791 33 H 3.002310 2.717938 4.206459 9.429747 2.157013 34 H 3.964648 3.301470 3.915741 11.013613 2.200146 35 H 2.736632 5.324762 7.090364 9.246012 2.805016 36 H 4.026028 5.483469 6.792490 11.004271 2.764265 37 H 3.218045 6.405811 7.851946 10.085215 3.493645 38 H 3.784078 2.055603 4.157056 9.697156 1.936052 39 H 5.209994 3.597036 4.929395 11.436014 2.718803 40 H 7.577507 5.771699 5.173943 15.033789 4.716347 41 H 7.525421 5.224015 5.630725 13.908277 4.716928 42 H 6.375749 3.225888 2.152638 13.013114 3.915703 43 H 3.356719 7.309251 8.648351 7.730714 5.766021 44 H 7.252745 2.101676 2.149233 12.298870 4.911047 45 H 4.091011 8.444940 10.107209 5.636527 7.095228 46 H 2.457856 5.881235 8.038432 5.657045 4.774003 47 H 5.840951 9.887367 11.734490 3.484613 8.890344 48 H 4.855257 7.832926 10.030441 3.488475 7.194810 11 12 13 14 15 11 C 0.000000 12 C 2.543889 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899270 3.069112 0.000000 15 C 1.506916 2.879085 3.857660 2.487735 0.000000 16 C 3.171770 3.063569 1.393056 3.865560 4.488816 17 C 3.540488 3.665220 1.395353 3.578453 4.884577 18 C 3.669231 4.397561 5.873523 4.266982 2.215827 19 C 4.443190 4.373028 2.449141 4.878703 5.823152 20 C 4.715146 4.820701 2.436212 4.643456 6.139185 21 C 4.798983 2.529501 3.432441 6.006826 5.383489 22 C 3.914183 4.486467 6.153448 4.777200 2.434962 23 C 5.054973 5.078534 2.790128 5.177259 6.507902 24 C 4.935172 5.536444 7.009770 5.305152 3.583004 25 C 5.598196 3.471374 4.013378 6.513563 6.174345 26 C 6.157026 6.686748 8.308614 6.563266 4.720348 27 C 5.212398 5.775230 7.007566 5.349935 4.119450 28 C 7.349305 7.819830 9.410543 7.634219 5.969765 29 C 6.575066 7.053818 8.279951 6.615466 5.505199 30 C 7.528947 7.979868 9.398266 7.657074 6.297704 31 C 8.912521 9.315747 10.705827 8.968443 7.718096 32 H 1.095536 2.816878 2.633998 2.162737 2.118228 33 H 2.857627 1.092954 3.454171 4.176305 2.632288 34 H 2.720489 1.090097 2.898709 4.205174 3.013713 35 H 2.156734 4.157009 3.525796 1.090357 2.726641 36 H 2.170214 4.240241 2.700890 1.092451 3.442054 37 H 2.163084 4.697361 4.015262 1.092078 2.724729 38 H 3.224588 2.440775 2.697623 3.754807 3.745022 39 H 3.719514 3.919087 2.131041 3.554137 4.901260 40 H 5.164359 5.043935 3.425743 5.676767 6.473876 41 H 5.594649 5.741800 3.423487 5.334096 6.994410 42 H 4.941535 2.862908 3.749456 6.235341 5.514708 43 H 4.949764 5.344537 7.149273 5.826945 3.494839 44 H 6.458257 4.454275 4.801469 7.240103 7.034441 45 H 6.335071 6.866117 8.578400 6.859793 4.841207 46 H 4.560348 5.158807 6.151004 4.602065 3.712592 47 H 8.289501 8.732594 10.400828 8.605131 6.867498 48 H 7.044931 7.487048 8.529250 6.954259 6.142287 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623043 6.765447 0.000000 19 C 1.383641 2.788753 7.981064 0.000000 20 C 2.754820 1.391721 8.103875 2.426868 0.000000 21 C 3.394134 4.197570 6.839933 4.125302 4.818362 22 C 6.637272 7.241998 1.368108 7.991688 8.513456 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897062 7.742082 1.474970 9.246098 9.113554 25 C 4.527193 4.172298 7.362014 5.127967 4.806467 26 C 9.113429 9.103342 2.508846 10.476037 10.470322 27 C 8.079078 7.506712 2.481873 9.378419 8.881021 28 C 10.306411 10.094895 3.779218 11.661075 11.474064 29 C 9.400950 8.676612 3.761309 10.682308 10.038905 30 C 10.435783 9.905002 4.267203 11.755381 11.279612 31 C 11.788918 11.129899 5.705712 13.093367 12.493630 32 H 2.764018 3.827945 4.316423 3.978465 4.790763 33 H 4.121785 4.472363 3.626727 5.449166 5.724482 34 H 2.942646 4.214249 4.642673 4.232661 5.214978 35 H 4.577609 3.786287 4.055876 5.598597 4.952808 36 H 3.417932 2.943260 5.331427 4.193457 3.797762 37 H 4.595760 4.579245 4.295989 5.552196 5.533371 38 H 3.969422 2.874374 4.901463 5.023327 4.187864 39 H 3.352741 1.083720 6.544921 3.872409 2.150563 40 H 2.153782 3.871281 8.644079 1.082569 3.411827 41 H 3.837792 2.167775 8.870257 3.398654 1.083160 42 H 3.323628 4.700005 7.061438 3.989005 5.211867 43 H 7.551044 8.276470 2.211948 8.896390 9.535867 44 H 5.402187 4.693536 8.106492 5.875183 5.211879 45 H 9.239847 9.497020 2.735933 10.604726 10.837890 46 H 7.305304 6.537633 2.666695 8.560532 7.901769 47 H 11.245091 11.129999 4.657201 12.608283 12.507577 48 H 9.738734 8.758984 4.631821 10.965089 10.087359 21 22 23 24 25 21 C 0.000000 22 C 6.811456 0.000000 23 C 4.763835 8.815020 0.000000 24 C 7.894162 2.538499 9.762659 0.000000 25 C 2.088158 7.684536 5.228508 8.128407 0.000000 26 C 8.980213 3.028775 11.066729 1.400548 9.295191 27 C 8.047177 3.765211 9.704326 1.400290 7.931235 28 C 10.048282 4.410190 12.167564 2.421229 10.159320 29 C 9.221565 4.947463 10.938254 2.420434 8.924040 30 C 10.157434 5.207349 12.109943 2.792412 9.990783 31 C 11.415460 6.621856 13.386675 4.230939 11.103876 32 H 4.775924 4.234031 4.824295 5.696453 5.927192 33 H 3.249917 3.800405 6.104908 4.647179 3.886488 34 H 2.646205 4.410910 5.194194 5.927506 4.133392 35 H 6.317095 4.857273 5.723601 4.842768 6.503501 36 H 5.993527 5.800005 4.322638 6.365248 6.457575 37 H 6.880151 4.686023 5.939085 5.334279 7.534542 38 H 3.771901 5.611237 5.075608 5.596488 3.255610 39 H 4.695357 7.212723 3.374476 7.350488 4.263934 40 H 4.572043 8.505831 2.162048 9.973000 5.820581 41 H 5.659586 9.383914 2.139944 9.782473 5.328575 42 H 1.081186 6.830498 4.884081 8.231154 3.149098 43 H 7.528473 1.079716 9.783723 2.942525 8.467947 44 H 3.131975 8.537509 5.763287 8.743962 1.080287 45 H 9.133912 2.734623 11.312914 2.160691 9.671456 46 H 7.397608 4.023465 8.789953 2.144555 7.166123 47 H 10.926365 5.077217 13.163937 3.406425 11.099049 48 H 9.545857 5.889408 11.089647 3.405707 9.021170 26 27 28 29 30 26 C 0.000000 27 C 2.415700 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386839 2.426077 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808784 6.143355 8.076539 7.522092 8.388421 33 H 5.755142 4.909034 6.846620 6.150417 7.016424 34 H 6.962610 6.385395 8.189985 7.704178 8.516656 35 H 6.162535 4.636112 7.099696 5.818028 6.952350 36 H 7.643215 6.328632 8.696016 7.561447 8.660578 37 H 6.466012 5.532106 7.557586 6.772049 7.691242 38 H 6.937029 5.226532 7.792229 6.311404 7.520325 39 H 8.741359 6.936227 9.624959 8.014132 9.302224 40 H 11.144717 10.212332 12.378242 11.543057 12.560952 41 H 11.163358 9.420693 12.093955 10.500012 11.792775 42 H 9.247548 8.547112 10.396293 9.777091 10.636811 43 H 2.923163 4.302683 4.254193 5.302092 5.282159 44 H 9.916710 8.402542 10.679222 9.285085 10.390172 45 H 1.084859 3.402903 2.135102 3.873316 3.387055 46 H 3.392595 1.083823 3.874528 2.151524 3.397290 47 H 2.150533 3.874962 1.084188 3.406122 2.154536 48 H 3.872826 2.151070 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.340001 3.341166 0.000000 34 H 9.893852 2.573855 1.783483 0.000000 35 H 8.200729 3.061797 4.238105 4.687728 0.000000 36 H 9.943471 2.509397 4.736695 4.532744 1.778524 37 H 9.003706 2.491906 4.900995 4.835081 1.775136 38 H 8.697856 4.037876 2.548375 3.499535 3.434279 39 H 10.458419 4.277049 4.511724 4.671539 3.439403 40 H 13.925435 4.518399 6.127529 4.698706 6.488535 41 H 12.943027 5.762696 6.580691 6.223689 5.501761 42 H 11.942141 4.683689 3.643015 2.539144 6.703807 43 H 6.625240 5.171896 4.617347 5.172903 5.919786 44 H 11.414077 6.866874 4.775146 5.184956 7.118369 45 H 4.588772 6.832727 5.972581 6.974494 6.619775 46 H 4.605526 5.574624 4.396611 5.879924 3.792318 47 H 2.671225 8.955792 7.747590 9.034644 8.115502 48 H 2.672554 8.056073 6.631212 8.241848 6.046527 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946227 4.791468 0.000000 39 H 3.052538 4.605671 2.415212 0.000000 40 H 5.022547 6.229374 5.996719 4.954909 0.000000 41 H 4.444048 6.216169 4.751077 2.506493 4.295011 42 H 6.219096 6.998012 4.581584 5.354645 4.198464 43 H 6.846029 5.664861 6.588507 8.267663 9.343665 44 H 7.141362 8.294918 3.774566 4.628927 6.595968 45 H 7.947457 6.666622 7.464501 9.246985 11.185486 46 H 5.505050 4.936389 4.299003 5.911012 9.446110 47 H 9.679138 8.465094 8.829203 10.685869 13.288444 48 H 7.813046 7.194278 6.398734 7.991229 11.882563 41 42 43 44 45 41 H 0.000000 42 H 6.138572 0.000000 43 H 10.425408 7.478786 0.000000 44 H 5.536320 4.164859 9.324053 0.000000 45 H 11.601770 9.278706 2.277390 10.372300 0.000000 46 H 8.396511 7.964882 4.766823 7.606859 4.292403 47 H 13.148079 11.227730 4.714410 11.628907 2.464819 48 H 10.444458 10.192839 6.321563 9.266724 4.957505 46 47 48 46 H 0.000000 47 H 4.958690 0.000000 48 H 2.489782 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890476 0.0620359 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955474616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2353 2247. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000070 -0.000002946 -0.000001736 2 9 -0.000000049 -0.000002287 -0.000001278 3 9 0.000000085 0.000001178 -0.000001383 4 8 0.000000077 0.000001364 0.000000216 5 7 -0.000000467 -0.000000955 0.000002257 6 7 0.000000200 0.000000110 -0.000001034 7 7 -0.000000154 0.000000083 0.000003047 8 7 -0.000000046 -0.000000666 0.000003946 9 7 0.000000137 0.000002604 0.000001467 10 6 0.000000055 -0.000000022 -0.000000022 11 6 0.000000026 -0.000000266 -0.000001700 12 6 -0.000000058 -0.000001200 0.000000997 13 6 0.000000015 0.000000240 -0.000000419 14 6 0.000000289 0.000000905 -0.000002778 15 6 0.000000010 -0.000001155 -0.000001290 16 6 -0.000000045 -0.000000905 -0.000000777 17 6 0.000000048 0.000001863 -0.000000403 18 6 -0.000000174 -0.000001003 -0.000000956 19 6 0.000000069 -0.000000592 -0.000001265 20 6 0.000000057 0.000002089 -0.000000580 21 6 -0.000000103 -0.000002372 0.000002812 22 6 0.000000105 -0.000002748 -0.000001066 23 6 0.000000217 0.000000864 -0.000001095 24 6 -0.000000047 -0.000000281 -0.000000404 25 6 -0.000000445 0.000000137 0.000004092 26 6 -0.000000094 -0.000001029 -0.000000307 27 6 -0.000000066 0.000001016 0.000000416 28 6 0.000000043 -0.000000315 0.000000252 29 6 0.000000124 0.000001965 0.000000638 30 6 0.000000014 0.000001194 0.000000591 31 6 0.000000010 0.000001942 0.000001164 32 1 0.000000027 -0.000001300 -0.000002222 33 1 -0.000000176 -0.000001363 0.000001417 34 1 -0.000000154 -0.000002435 0.000000436 35 1 0.000000210 0.000001886 -0.000002211 36 1 0.000000240 0.000001438 -0.000002994 37 1 0.000000266 0.000000645 -0.000003839 38 1 0.000000052 0.000001466 0.000001533 39 1 0.000000163 0.000002747 -0.000000003 40 1 0.000000048 -0.000001535 -0.000001625 41 1 0.000000159 0.000003261 -0.000000520 42 1 -0.000000349 -0.000002942 0.000002214 43 1 -0.000000140 -0.000003535 -0.000001031 44 1 -0.000000168 0.000001002 0.000004918 45 1 -0.000000071 -0.000002146 -0.000000849 46 1 0.000000082 0.000001772 0.000000240 47 1 -0.000000048 -0.000000870 0.000000028 48 1 0.000000098 0.000003095 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000109 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= -5.32D-11 DEPred=-2.74D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00281 0.00323 0.00386 0.00559 0.00765 Eigenvalues --- 0.00888 0.01017 0.01327 0.01370 0.01490 Eigenvalues --- 0.01588 0.01803 0.01871 0.02091 0.02098 Eigenvalues --- 0.02149 0.02154 0.02181 0.02184 0.02186 Eigenvalues --- 0.02194 0.02208 0.02211 0.02218 0.02235 Eigenvalues --- 0.02249 0.02266 0.02272 0.02281 0.02298 Eigenvalues --- 0.02443 0.02484 0.02532 0.02765 0.03862 Eigenvalues --- 0.04181 0.04869 0.05167 0.05341 0.05540 Eigenvalues --- 0.05651 0.05752 0.05899 0.06612 0.06741 Eigenvalues --- 0.07322 0.08145 0.08375 0.09303 0.12643 Eigenvalues --- 0.14644 0.15087 0.15813 0.15987 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16021 0.16047 0.16204 0.16249 0.17041 Eigenvalues --- 0.17475 0.19351 0.20347 0.21938 0.22317 Eigenvalues --- 0.22562 0.22854 0.23471 0.23986 0.24055 Eigenvalues --- 0.24152 0.24488 0.24868 0.24983 0.25022 Eigenvalues --- 0.25087 0.25351 0.25954 0.26162 0.27404 Eigenvalues --- 0.28437 0.28599 0.29336 0.30148 0.31555 Eigenvalues --- 0.31978 0.32938 0.33545 0.34077 0.34475 Eigenvalues --- 0.34534 0.34574 0.34577 0.34867 0.35261 Eigenvalues --- 0.35446 0.35481 0.35517 0.35555 0.35601 Eigenvalues --- 0.35631 0.35715 0.35901 0.36129 0.36246 Eigenvalues --- 0.37059 0.39760 0.40448 0.41975 0.42705 Eigenvalues --- 0.43064 0.44026 0.44674 0.45823 0.46305 Eigenvalues --- 0.46584 0.46762 0.47422 0.47480 0.47627 Eigenvalues --- 0.48009 0.49129 0.49808 0.50719 0.52347 Eigenvalues --- 0.52925 0.53861 0.54633 0.56639 0.61153 Eigenvalues --- 0.64277 0.66449 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.59282686D-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: 0.36974 0.63026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30088 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 -0.00000 0.00000 0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 -0.00000 0.00000 0.00000 1.90911 A14 1.92940 0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 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3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.606784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575240 2.611126 2 9 0 -3.549021 -0.892825 1.752687 3 9 0 -6.948398 -0.977065 -1.461338 4 8 0 -0.786723 0.285432 -1.240523 5 7 0 -2.176587 2.001770 0.771949 6 7 0 1.562169 -1.048757 0.241950 7 7 0 -1.970200 2.735667 -0.340511 8 7 0 -3.793262 3.475020 0.761683 9 7 0 8.674548 0.822520 -1.718255 10 6 0 -1.503636 -0.190084 -0.129141 11 6 0 -0.871355 -1.552352 0.278040 12 6 0 -1.367128 0.826959 1.029342 13 6 0 -2.977649 -0.400929 -0.488533 14 6 0 -0.777677 -2.496303 -0.923288 15 6 0 0.491062 -1.368077 0.895017 16 6 0 -3.933646 -0.747355 0.463657 17 6 0 -3.427253 -0.257174 -1.801621 18 6 0 2.658347 -0.942778 1.073579 19 6 0 -5.271762 -0.946264 0.173243 20 6 0 -4.761801 -0.448924 -2.146732 21 6 0 -3.273826 2.445888 1.406106 22 6 0 2.401169 -1.189134 2.394521 23 6 0 -5.660465 -0.789947 -1.148818 24 6 0 3.961483 -0.574991 0.488681 25 6 0 -2.963041 3.608056 -0.300700 26 6 0 5.147308 -0.667976 1.228078 27 6 0 4.015771 -0.122062 -0.835222 28 6 0 6.361381 -0.307505 0.665583 29 6 0 5.226180 0.239332 -1.407611 30 6 0 6.402990 0.149079 -0.656889 31 6 0 7.661394 0.522217 -1.245575 32 1 0 -1.530171 -1.985185 1.038839 33 1 0 -0.318868 1.128069 1.100291 34 1 0 -1.690847 0.404730 1.980784 35 1 0 -0.106675 -2.071755 -1.670545 36 1 0 -1.762965 -2.646173 -1.370721 37 1 0 -0.385873 -3.465402 -0.607104 38 1 0 -1.007179 1.226949 -1.351373 39 1 0 -2.700784 0.002997 -2.562544 40 1 0 -5.980664 -1.210180 0.947686 41 1 0 -5.109327 -0.338312 -3.166646 42 1 0 -3.641031 1.995466 2.317831 43 1 0 3.078628 -1.156994 3.234641 44 1 0 -3.084651 4.365035 -1.061761 45 1 0 5.127644 -1.037555 2.247854 46 1 0 3.095189 -0.057174 -1.403543 47 1 0 7.278762 -0.382346 1.238535 48 1 0 5.267615 0.592444 -2.431928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542642 4.240034 6.293560 0.000000 5 N 4.969730 3.350239 6.052372 2.987907 0.000000 6 N 2.561671 5.332064 8.679635 3.081408 4.854370 7 N 5.886800 4.476618 6.310553 2.866059 1.348617 8 N 7.035484 4.485511 5.892178 4.818878 2.187283 9 N 9.349404 12.822071 15.728348 9.488537 11.195485 10 C 3.804276 2.866831 5.660346 1.405436 2.463545 11 C 2.836917 3.127212 6.347192 2.385507 3.818293 12 C 3.566906 2.870809 6.372485 2.404665 1.449709 13 C 4.982554 2.364634 4.128575 2.415934 2.829042 14 C 3.956153 4.172808 6.377725 2.799780 5.006340 15 C 1.746748 4.157371 7.813505 2.987868 4.299693 16 C 5.211781 1.353032 3.584286 3.724782 3.277192 17 C 6.212557 3.612753 3.610055 2.753480 3.645581 18 C 2.536693 6.244606 9.935619 4.328057 5.669033 19 C 6.519919 2.337806 2.341775 4.861212 4.316186 20 C 7.362222 4.107718 2.351574 4.142673 4.605207 21 C 5.809632 3.367916 5.782847 4.225861 1.342880 22 C 1.716806 5.992037 10.115682 5.054754 5.811236 23 C 7.466651 3.589917 1.338452 4.991815 4.860086 24 C 3.983416 7.622756 11.090074 5.126006 6.663021 25 C 7.005410 4.981736 6.184940 4.081600 2.085483 26 C 4.705203 8.715040 12.394942 6.497361 7.808651 27 C 4.970294 8.032275 11.015265 4.836762 6.740843 28 C 6.079880 9.987015 13.495270 7.421604 8.845393 29 C 6.288638 9.395393 12.235312 6.015401 7.915658 30 C 6.759822 10.292432 13.422925 7.214652 8.892873 31 C 8.194241 11.690394 14.688104 8.451435 10.151125 32 H 2.793714 2.403868 6.051807 3.302107 4.047826 33 H 3.273659 3.865685 7.412435 2.531469 2.079010 34 H 3.199755 2.277826 6.434237 3.347908 2.061010 35 H 4.393199 4.995812 6.931903 2.490725 5.181112 36 H 4.824830 4.002487 5.448197 3.092621 5.134734 37 H 3.899073 4.710867 7.070238 3.825003 5.915946 38 H 5.158952 4.537576 6.337811 0.973316 2.544870 39 H 6.411972 4.488120 4.496153 2.343318 3.922846 40 H 6.935434 2.581012 2.606578 5.831135 4.981817 41 H 8.315988 5.190556 2.588100 4.773250 5.439621 42 H 5.661331 2.944500 5.835815 4.871671 2.129410 43 H 2.453883 6.796448 11.073655 6.086758 6.607566 44 H 7.963886 5.981793 6.605015 4.685679 3.126035 45 H 4.432968 8.691988 12.632995 6.992768 8.047831 46 H 4.894649 7.403083 10.085791 3.900409 6.063303 47 H 6.784592 10.851997 14.493277 8.464261 9.762446 48 H 7.113970 9.871681 12.354609 6.178082 8.226006 6 7 8 9 10 6 N 0.000000 7 N 5.209487 0.000000 8 N 7.029603 2.255001 0.000000 9 N 7.611177 10.902705 12.985844 0.000000 10 C 3.205337 2.970249 4.412362 10.351139 0.000000 11 C 2.485346 4.469583 5.834888 10.037404 1.556068 12 C 3.566382 2.425563 3.601388 10.410791 1.547609 13 C 4.643623 3.297741 4.153461 11.780609 1.531774 14 C 2.987984 5.397707 6.898519 10.049434 2.544863 15 C 1.294501 4.942170 6.467518 8.865515 2.532861 16 C 5.508536 4.078387 4.235206 12.891539 2.562598 17 C 5.449506 3.635237 4.542440 12.150156 2.549901 18 C 1.380016 6.078985 7.825438 6.863329 4.397179 19 C 6.835045 4.972009 4.698933 14.184707 3.855129 20 C 6.786619 4.604030 4.979385 13.503171 3.841004 21 C 6.079033 2.198654 1.320684 12.456347 3.526883 22 C 2.314560 6.480226 7.924107 7.766400 4.755467 23 C 7.359868 5.167337 5.032534 14.436652 4.321898 24 C 2.458056 6.843455 8.752896 5.388560 5.513382 25 C 6.515972 1.322263 1.354851 12.049985 4.072488 26 C 3.737735 8.043890 9.864874 4.831550 6.804813 27 C 2.835353 6.651557 8.744719 4.834892 5.564803 28 C 4.874563 8.926834 10.836674 3.508616 7.905939 29 C 4.219621 7.691442 9.824757 3.511104 6.863622 30 C 5.067177 8.769313 10.818401 2.596150 7.931475 31 C 6.471571 9.924016 11.998219 1.157623 9.260214 32 H 3.327837 4.937881 5.917113 10.937142 2.141791 33 H 3.002269 2.717936 4.206453 9.429692 2.157013 34 H 3.964628 3.301471 3.915742 11.013576 2.200144 35 H 2.736640 5.324755 7.090371 9.246025 2.805015 36 H 4.026035 5.483473 6.792514 11.004285 2.764262 37 H 3.218063 6.405811 7.851963 10.085245 3.493644 38 H 3.784054 2.055598 4.157053 9.697113 1.936054 39 H 5.210004 3.597036 4.929394 11.436023 2.718804 40 H 7.577496 5.771740 5.174013 15.033774 4.716347 41 H 7.525431 5.224032 5.630745 13.908292 4.716929 42 H 6.375725 3.225888 2.152638 13.013043 3.915707 43 H 3.356719 7.309253 8.648349 7.730716 5.766029 44 H 7.252705 2.101676 2.149233 12.298746 4.911058 45 H 4.091014 8.444893 10.107156 5.636526 7.095223 46 H 2.457852 5.881170 8.038368 5.657044 4.773988 47 H 5.840953 9.887300 11.734410 3.484613 8.890333 48 H 4.855254 7.832841 10.030348 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899267 3.069117 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393056 3.865562 4.488808 17 C 3.540494 3.665217 1.395354 3.578466 4.884583 18 C 3.669231 4.397542 5.873521 4.266987 2.215827 19 C 4.443187 4.373030 2.449141 4.878709 5.823145 20 C 4.715151 4.820698 2.436212 4.643471 6.139189 21 C 4.798991 2.529501 3.432454 6.006836 5.383485 22 C 3.914183 4.486469 6.153450 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177271 6.507901 24 C 4.935172 5.536414 7.009765 5.305161 3.583004 25 C 5.598205 3.471375 4.013409 6.513572 6.174338 26 C 6.157028 6.686718 8.308609 6.563277 4.720350 27 C 5.212397 5.775192 7.007559 5.349946 4.119449 28 C 7.349306 7.819794 9.410536 7.634232 5.969766 29 C 6.575065 7.053776 8.279942 6.615479 5.505198 30 C 7.528948 7.979827 9.398258 7.657088 6.297704 31 C 8.912521 9.315703 10.705818 8.968458 7.718096 32 H 1.095536 2.816882 2.633994 2.162737 2.118228 33 H 2.857620 1.092954 3.454173 4.176295 2.632274 34 H 2.720491 1.090097 2.898701 4.205176 3.013712 35 H 2.156734 4.157003 3.525805 1.090357 2.726639 36 H 2.170214 4.240240 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724731 38 H 3.224585 2.440771 2.697635 3.754801 3.745017 39 H 3.719522 3.919081 2.131040 3.554153 4.901270 40 H 5.164354 5.043938 3.425742 5.676771 6.473866 41 H 5.594655 5.741797 3.423487 5.334114 6.994418 42 H 4.941545 2.862909 3.749462 6.235354 5.514708 43 H 4.949764 5.344545 7.149276 5.826938 3.494839 44 H 6.458267 4.454276 4.801505 7.240114 7.034434 45 H 6.335075 6.866094 8.578396 6.859804 4.841210 46 H 4.560345 5.158769 6.150998 4.602074 3.712590 47 H 8.289504 8.732560 10.400821 8.605144 6.867500 48 H 7.044929 7.487002 8.529241 6.954272 6.142285 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765453 0.000000 19 C 1.383641 2.788754 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394167 4.197570 6.839906 4.125336 4.818367 22 C 6.637264 7.242007 1.368108 7.991679 8.513461 23 C 2.363005 2.386888 8.611912 1.386855 1.385542 24 C 7.897050 7.742087 1.474970 9.246089 9.113560 25 C 4.527241 4.172321 7.361979 5.128025 4.806502 26 C 9.113416 9.103347 2.508847 10.476027 10.470328 27 C 8.079066 7.506717 2.481873 9.378411 8.881029 28 C 10.306397 10.094899 3.779219 11.661065 11.474071 29 C 9.400936 8.676616 3.761310 10.682300 10.038912 30 C 10.435768 9.905006 4.267203 11.755371 11.279619 31 C 11.788902 11.129902 5.705713 13.093357 12.493637 32 H 2.764009 3.827944 4.316423 3.978456 4.790761 33 H 4.121787 4.472365 3.626697 5.449168 5.724484 34 H 2.942638 4.214239 4.642660 4.232652 5.214966 35 H 4.577615 3.786307 4.055878 5.598608 4.952831 36 H 3.417939 2.943272 5.331431 4.193468 3.797778 37 H 4.595759 4.579256 4.295998 5.552198 5.533384 38 H 3.969435 2.874388 4.901448 5.023343 4.187879 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411827 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323650 4.699998 7.061417 3.989025 5.211861 43 H 7.551035 8.276479 2.211948 8.896380 9.535873 44 H 5.402242 4.693568 8.106453 5.875252 5.211928 45 H 9.239835 9.497027 2.735934 10.604716 10.837896 46 H 7.305293 6.537639 2.666694 8.560526 7.901778 47 H 11.245077 11.130004 4.657202 12.608272 12.507583 48 H 9.738720 8.758988 4.631820 10.965081 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811455 0.000000 23 C 4.763854 8.815018 0.000000 24 C 7.894116 2.538499 9.762658 0.000000 25 C 2.088158 7.684529 5.228559 8.128348 0.000000 26 C 8.980163 3.028775 11.066728 1.400548 9.295126 27 C 8.047120 3.765212 9.704327 1.400289 7.931161 28 C 10.048222 4.410190 12.167563 2.421230 10.159240 29 C 9.221496 4.947465 10.938255 2.420434 8.923951 30 C 10.157364 5.207350 12.109943 2.792412 9.990692 31 C 11.415382 6.621857 13.386674 4.230939 11.103774 32 H 4.775942 4.234029 4.824288 5.696454 5.927210 33 H 3.249914 3.800403 6.104910 4.647138 3.886484 34 H 2.646205 4.410915 5.194182 5.927483 4.133393 35 H 6.317097 4.857269 5.723619 4.842775 6.503503 36 H 5.993543 5.800001 4.322652 6.365255 6.457593 37 H 6.880162 4.686016 5.939093 5.334297 7.534552 38 H 3.771895 5.611240 5.075625 5.596462 3.255608 39 H 4.695346 7.212738 3.374477 7.350500 4.263938 40 H 4.572084 8.505815 2.162048 9.972986 5.820645 41 H 5.659584 9.383924 2.139944 9.782486 5.328603 42 H 1.081186 6.830501 4.884086 8.231116 3.149098 43 H 7.528477 1.079716 9.783720 2.942526 8.467945 44 H 3.131976 8.537499 5.763353 8.743897 1.080287 45 H 9.133872 2.734622 11.312912 2.160691 9.671402 46 H 7.397553 4.023467 8.789956 2.144554 7.166053 47 H 10.926303 5.077217 13.163935 3.406425 11.098968 48 H 9.545782 5.889409 11.089648 3.405707 9.021072 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808787 6.143355 8.076542 7.522092 8.388423 33 H 5.755101 4.908986 6.846574 6.150365 7.016373 34 H 6.962588 6.385365 8.189958 7.704144 8.516624 35 H 6.162544 4.636122 7.099706 5.818041 6.952362 36 H 7.643225 6.328640 8.696028 7.561458 8.660590 37 H 6.466033 5.532127 7.557611 6.772075 7.691269 38 H 6.937003 5.226497 7.792197 6.311364 7.520287 39 H 8.741371 6.936238 9.624970 8.014143 9.302235 40 H 11.144701 10.212320 12.378226 11.543044 12.560937 41 H 11.163370 9.420707 12.093969 10.500028 11.792789 42 H 9.247507 8.547063 10.396242 9.777032 10.636751 43 H 2.923161 4.302686 4.254193 5.302095 5.282161 44 H 9.916638 8.402461 10.679132 9.284985 10.390070 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397291 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339948 3.341164 0.000000 34 H 9.893816 2.573863 1.783483 0.000000 35 H 8.200743 3.061797 4.238092 4.687726 0.000000 36 H 9.943485 2.509398 4.736688 4.532747 1.778524 37 H 9.003735 2.491905 4.900985 4.835085 1.775136 38 H 8.697815 4.037876 2.548374 3.499531 3.434272 39 H 10.458428 4.277050 4.511726 4.671529 3.439427 40 H 13.925420 4.518388 6.127530 4.698697 6.488543 41 H 12.943042 5.762695 6.580693 6.223677 5.501788 42 H 11.942074 4.683709 3.643014 2.539146 6.703813 43 H 6.625242 5.171893 4.617352 5.172913 5.919780 44 H 11.413961 6.866893 4.775141 5.184957 7.118372 45 H 4.588771 6.832732 5.972547 6.974477 6.619782 46 H 4.605526 5.574623 4.396564 5.879895 3.792329 47 H 2.671225 8.955796 7.747545 9.034617 8.115512 48 H 2.672553 8.056072 6.631158 8.241811 6.046540 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946221 4.791462 0.000000 39 H 3.052548 4.605686 2.415221 0.000000 40 H 5.022557 6.229373 5.996735 4.954909 0.000000 41 H 4.444065 6.216186 4.751092 2.506494 4.295010 42 H 6.219113 6.998027 4.581578 5.354630 4.198493 43 H 6.846023 5.664850 6.588515 8.267680 9.343648 44 H 7.141382 8.294929 3.774566 4.628939 6.596043 45 H 7.947467 6.666641 7.464481 9.246998 11.185470 46 H 5.505057 4.936408 4.298967 5.911024 9.446100 47 H 9.679151 8.465120 8.829172 10.685880 13.288427 48 H 7.813056 7.194304 6.398690 7.991238 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138559 0.000000 43 H 10.425418 7.478794 0.000000 44 H 5.536363 4.164860 9.324048 0.000000 45 H 11.601782 9.278673 2.277385 10.372238 0.000000 46 H 8.396526 7.964836 4.766826 7.606784 4.292403 47 H 13.148092 11.227678 4.714408 11.628814 2.464819 48 H 10.444474 10.192774 6.321566 9.266614 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950932480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2792 2622. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 726. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000003177 -0.000001783 2 9 -0.000000018 -0.000002281 -0.000001144 3 9 0.000000215 0.000001164 -0.000001323 4 8 -0.000000179 0.000001582 0.000000407 5 7 -0.000000442 -0.000001296 0.000001980 6 7 0.000000323 -0.000000238 -0.000001142 7 7 0.000000100 0.000000194 0.000003039 8 7 -0.000000788 -0.000001561 0.000003679 9 7 0.000000073 0.000002602 0.000001517 10 6 -0.000000040 0.000000134 -0.000000263 11 6 0.000000074 -0.000000347 -0.000001643 12 6 -0.000000173 -0.000001347 0.000000875 13 6 0.000000231 0.000000538 -0.000000574 14 6 0.000000302 0.000000840 -0.000002832 15 6 -0.000000184 -0.000000999 -0.000001077 16 6 -0.000000064 -0.000000785 -0.000000846 17 6 0.000000173 0.000001772 -0.000000171 18 6 -0.000000000 -0.000001112 -0.000000799 19 6 0.000000287 -0.000000587 -0.000001036 20 6 0.000000188 0.000002091 -0.000000623 21 6 -0.000000003 -0.000001333 0.000003071 22 6 -0.000000097 -0.000002409 -0.000001143 23 6 -0.000000060 0.000000923 -0.000001376 24 6 0.000000010 -0.000000274 -0.000000302 25 6 -0.000000108 0.000000172 0.000004510 26 6 -0.000000084 -0.000001108 -0.000000357 27 6 0.000000062 0.000001199 0.000000273 28 6 -0.000000017 -0.000000350 0.000000293 29 6 -0.000000025 0.000001952 0.000000573 30 6 -0.000000037 0.000001253 0.000000601 31 6 0.000000061 0.000001870 0.000001105 32 1 0.000000132 -0.000001323 -0.000002204 33 1 -0.000000164 -0.000001309 0.000001373 34 1 -0.000000166 -0.000002449 0.000000477 35 1 0.000000183 0.000001857 -0.000002199 36 1 0.000000257 0.000001418 -0.000003018 37 1 0.000000228 0.000000610 -0.000003832 38 1 -0.000000100 0.000001402 0.000001480 39 1 0.000000134 0.000002741 -0.000000038 40 1 -0.000000034 -0.000001533 -0.000001617 41 1 0.000000172 0.000003245 -0.000000541 42 1 -0.000000229 -0.000002935 0.000002136 43 1 -0.000000129 -0.000003518 -0.000001007 44 1 -0.000000216 0.000000912 0.000004916 45 1 -0.000000063 -0.000002194 -0.000000778 46 1 0.000000065 0.000001779 0.000000216 47 1 -0.000000039 -0.000000904 0.000000070 48 1 0.000000103 0.000003117 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001453 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 0.000000091 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= -2.65D-10 DEPred=-4.61D-11 R= 5.75D+00 Trust test= 5.75D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00364 0.00417 0.00595 0.00758 Eigenvalues --- 0.00892 0.01006 0.01312 0.01343 0.01491 Eigenvalues --- 0.01558 0.01805 0.01854 0.02091 0.02101 Eigenvalues --- 0.02148 0.02154 0.02180 0.02184 0.02186 Eigenvalues --- 0.02198 0.02206 0.02210 0.02216 0.02233 Eigenvalues --- 0.02242 0.02263 0.02272 0.02282 0.02299 Eigenvalues --- 0.02421 0.02479 0.02510 0.02771 0.03973 Eigenvalues --- 0.04348 0.04871 0.05040 0.05245 0.05542 Eigenvalues --- 0.05650 0.05754 0.05897 0.06529 0.06617 Eigenvalues --- 0.07261 0.08119 0.08325 0.09291 0.12639 Eigenvalues --- 0.14666 0.15069 0.15874 0.15989 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16027 0.16054 0.16197 0.16276 0.17004 Eigenvalues --- 0.17528 0.19209 0.20405 0.21951 0.22281 Eigenvalues --- 0.22502 0.22784 0.23482 0.24052 0.24126 Eigenvalues --- 0.24199 0.24492 0.24877 0.24999 0.25031 Eigenvalues --- 0.25090 0.25427 0.25889 0.26136 0.27336 Eigenvalues --- 0.28216 0.28441 0.29371 0.30059 0.31566 Eigenvalues --- 0.32536 0.32902 0.33583 0.34071 0.34470 Eigenvalues --- 0.34546 0.34574 0.34580 0.34896 0.35210 Eigenvalues --- 0.35440 0.35480 0.35517 0.35543 0.35611 Eigenvalues --- 0.35637 0.35709 0.35907 0.36113 0.36251 Eigenvalues --- 0.36985 0.39725 0.40549 0.41920 0.42691 Eigenvalues --- 0.43085 0.44004 0.44524 0.45823 0.46192 Eigenvalues --- 0.46581 0.46741 0.47414 0.47465 0.47647 Eigenvalues --- 0.48025 0.49145 0.49610 0.50551 0.52354 Eigenvalues --- 0.52933 0.53750 0.54743 0.56669 0.61059 Eigenvalues --- 0.64202 0.66693 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.33750783D-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= 2.89778350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30088 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12510 -0.00000 0.00000 -0.00000 -0.00000 -3.12510 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95241 -0.00000 0.00000 -0.00001 -0.00001 -2.95243 D90 0.18961 -0.00000 0.00000 -0.00001 -0.00001 0.18960 D91 0.19926 -0.00000 0.00000 -0.00001 -0.00001 0.19925 D92 -2.94190 -0.00000 0.00000 -0.00001 -0.00001 -2.94191 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 -0.00000 0.00000 -0.00000 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0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 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 0.000014 0.000004 NO Predicted change in Energy=-1.483965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575236 2.611124 2 9 0 -3.549019 -0.892829 1.752682 3 9 0 -6.948395 -0.977055 -1.461344 4 8 0 -0.786722 0.285441 -1.240522 5 7 0 -2.176596 2.001765 0.771955 6 7 0 1.562172 -1.048759 0.241948 7 7 0 -1.970215 2.735664 -0.340504 8 7 0 -3.793280 3.475005 0.761694 9 7 0 8.674554 0.822505 -1.718259 10 6 0 -1.503634 -0.190081 -0.129142 11 6 0 -0.871352 -1.552350 0.278038 12 6 0 -1.367129 0.826958 1.029344 13 6 0 -2.977646 -0.400924 -0.488535 14 6 0 -0.777676 -2.496302 -0.923289 15 6 0 0.491064 -1.368076 0.895015 16 6 0 -3.933643 -0.747353 0.463654 17 6 0 -3.427250 -0.257164 -1.801623 18 6 0 2.658349 -0.942776 1.073578 19 6 0 -5.271760 -0.946261 0.173238 20 6 0 -4.761797 -0.448912 -2.146735 21 6 0 -3.273832 2.445879 1.406117 22 6 0 2.401169 -1.189127 2.394520 23 6 0 -5.660462 -0.789939 -1.148822 24 6 0 3.961486 -0.574991 0.488680 25 6 0 -2.963060 3.608047 -0.300689 26 6 0 5.147308 -0.667958 1.228084 27 6 0 4.015778 -0.122084 -0.835230 28 6 0 6.361382 -0.307490 0.665589 29 6 0 5.226187 0.239306 -1.407620 30 6 0 6.402995 0.149072 -0.656892 31 6 0 7.661399 0.522205 -1.245579 32 1 0 -1.530169 -1.985182 1.038837 33 1 0 -0.318871 1.128073 1.100293 34 1 0 -1.690846 0.404725 1.980785 35 1 0 -0.106672 -2.071756 -1.670546 36 1 0 -1.762963 -2.646170 -1.370724 37 1 0 -0.385875 -3.465401 -0.607105 38 1 0 -1.007184 1.226957 -1.351370 39 1 0 -2.700780 0.003010 -2.562544 40 1 0 -5.980662 -1.210179 0.947680 41 1 0 -5.109323 -0.338295 -3.166649 42 1 0 -3.641032 1.995455 2.317844 43 1 0 3.078628 -1.156983 3.234642 44 1 0 -3.084678 4.365025 -1.061750 45 1 0 5.127641 -1.037519 2.247866 46 1 0 3.095198 -0.057210 -1.403557 47 1 0 7.278760 -0.382316 1.238546 48 1 0 5.267625 0.592400 -2.431943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542641 4.240033 6.293558 0.000000 5 N 4.969726 3.350231 6.052359 2.987906 0.000000 6 N 2.561670 5.332064 8.679637 3.081414 4.854378 7 N 5.886798 4.476608 6.310534 2.866057 1.348616 8 N 7.035479 4.485498 5.892154 4.818877 2.187283 9 N 9.349404 12.822073 15.728348 9.488541 11.195502 10 C 3.804274 2.866830 5.660345 1.405436 2.463542 11 C 2.836917 3.127210 6.347193 2.385510 3.818291 12 C 3.566903 2.870806 6.372481 2.404664 1.449709 13 C 4.982553 2.364634 4.128574 2.415933 2.829034 14 C 3.956154 4.172804 6.377725 2.799787 5.006339 15 C 1.746748 4.157370 7.813506 2.987871 4.299695 16 C 5.211780 1.353032 3.584286 3.724781 3.277181 17 C 6.212556 3.612753 3.610054 2.753478 3.645572 18 C 2.536693 6.244606 9.935619 4.328058 5.669038 19 C 6.519919 2.337806 2.341775 4.861211 4.316174 20 C 7.362222 4.107718 2.351574 4.142671 4.605197 21 C 5.809625 3.367908 5.782838 4.225862 1.342880 22 C 1.716806 5.992036 10.115681 5.054753 5.811234 23 C 7.466651 3.589917 1.338452 4.991813 4.860074 24 C 3.983415 7.622756 11.090074 5.126008 6.663030 25 C 7.005406 4.981723 6.184915 4.081599 2.085481 26 C 4.705202 8.715037 12.394942 6.497360 7.808651 27 C 4.970295 8.032278 11.015265 4.836770 6.740865 28 C 6.079879 9.987013 13.495270 7.421604 8.845396 29 C 6.288638 9.395397 12.235312 6.015407 7.915681 30 C 6.759822 10.292433 13.422924 7.214655 8.892887 31 C 8.194241 11.690396 14.688104 8.451439 10.151142 32 H 2.793713 2.403865 6.051810 3.302108 4.047819 33 H 3.273659 3.865684 7.412431 2.531468 2.079011 34 H 3.199749 2.277825 6.434235 3.347908 2.061009 35 H 4.393200 4.995810 6.931905 2.490736 5.181116 36 H 4.824831 4.002483 5.448197 3.092627 5.134731 37 H 3.899076 4.710861 7.070238 3.825011 5.915944 38 H 5.158952 4.537572 6.337802 0.973316 2.544869 39 H 6.411972 4.488120 4.496153 2.343316 3.922840 40 H 6.935434 2.581013 2.606578 5.831134 4.981805 41 H 8.315989 5.190557 2.588100 4.773248 5.439611 42 H 5.661321 2.944496 5.835813 4.871673 2.129410 43 H 2.453883 6.796446 11.073655 6.086756 6.607563 44 H 7.963883 5.981778 6.604982 4.685677 3.126033 45 H 4.432967 8.691984 12.632994 6.992765 8.047822 46 H 4.894650 7.403089 10.085792 3.900422 6.063335 47 H 6.784591 10.851994 14.493276 8.464259 9.762444 48 H 7.113971 9.871687 12.354610 6.178092 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209498 0.000000 8 N 7.029612 2.255002 0.000000 9 N 7.611177 10.902728 12.985869 0.000000 10 C 3.205340 2.970245 4.412360 10.351142 0.000000 11 C 2.485347 4.469581 5.834884 10.037403 1.556069 12 C 3.566387 2.425563 3.601387 10.410800 1.547609 13 C 4.643624 3.297729 4.153451 11.780610 1.531773 14 C 2.987984 5.397708 6.898517 10.049433 2.544865 15 C 1.294501 4.942174 6.467519 8.865515 2.532862 16 C 5.508537 4.078373 4.235190 12.891541 2.562597 17 C 5.449508 3.635222 4.542429 12.150156 2.549900 18 C 1.380016 6.078993 7.825444 6.863329 4.397180 19 C 6.835046 4.971992 4.698912 14.184708 3.855128 20 C 6.786620 4.604012 4.979368 13.503171 3.841003 21 C 6.079040 2.198654 1.320684 12.456364 3.526884 22 C 2.314560 6.480227 7.924105 7.766400 4.755466 23 C 7.359869 5.167318 5.032513 14.436652 4.321897 24 C 2.458056 6.843468 8.752908 5.388560 5.513383 25 C 6.515983 1.322263 1.354851 12.050013 4.072485 26 C 3.737736 8.043894 9.864875 4.831551 6.804811 27 C 2.835352 6.651585 8.744747 4.834892 5.564808 28 C 4.874563 8.926842 10.836681 3.508616 7.905938 29 C 4.219620 7.691472 9.824788 3.511104 6.863627 30 C 5.067176 8.769333 10.818421 2.596150 7.931477 31 C 6.471571 9.924038 11.998243 1.157623 9.260217 32 H 3.327836 4.937875 5.917104 10.937141 2.141791 33 H 3.002279 2.717937 4.206454 9.429703 2.157013 34 H 3.964631 3.301470 3.915741 11.013581 2.200144 35 H 2.736640 5.324762 7.090375 9.246024 2.805019 36 H 4.026035 5.483470 6.792509 11.004284 2.764263 37 H 3.218064 6.405812 7.851959 10.085245 3.493645 38 H 3.784064 2.055596 4.157053 9.697126 1.936053 39 H 5.210006 3.597024 4.929387 11.436023 2.718803 40 H 7.577497 5.771723 5.173990 15.033775 4.716347 41 H 7.525433 5.224014 5.630729 13.908291 4.716928 42 H 6.375729 3.225888 2.152638 13.013055 3.915709 43 H 3.356719 7.309253 8.648346 7.730717 5.766026 44 H 7.252717 2.101676 2.149233 12.298780 4.911054 45 H 4.091015 8.444888 10.107147 5.636527 7.095219 46 H 2.457850 5.881210 8.038406 5.657044 4.773997 47 H 5.840953 9.887302 11.734411 3.484614 8.890331 48 H 4.855253 7.832880 10.030390 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879080 3.857660 2.487736 0.000000 16 C 3.171766 3.063569 1.393056 3.865561 4.488809 17 C 3.540495 3.665214 1.395354 3.578470 4.884585 18 C 3.669231 4.397544 5.873521 4.266989 2.215827 19 C 4.443187 4.373027 2.449141 4.878708 5.823146 20 C 4.715152 4.820695 2.436211 4.643474 6.139191 21 C 4.798990 2.529501 3.432451 6.006836 5.383486 22 C 3.914183 4.486466 6.153448 4.777199 2.434962 23 C 5.054975 5.078530 2.790128 5.177271 6.507902 24 C 4.935173 5.536418 7.009765 5.305163 3.583004 25 C 5.598202 3.471374 4.013397 6.513572 6.174341 26 C 6.157029 6.686716 8.308608 6.563283 4.720350 27 C 5.212396 5.775206 7.007562 5.349941 4.119448 28 C 7.349307 7.819794 9.410535 7.634237 5.969766 29 C 6.575064 7.053790 8.279945 6.615474 5.505197 30 C 7.528948 7.979834 9.398259 7.657088 6.297704 31 C 8.912521 9.315711 10.705819 8.968458 7.718096 32 H 1.095536 2.816879 2.633995 2.162737 2.118227 33 H 2.857622 1.092954 3.454170 4.176300 2.632279 34 H 2.720488 1.090097 2.898701 4.205173 3.013710 35 H 2.156734 4.157007 3.525808 1.090357 2.726639 36 H 2.170214 4.240240 2.700896 1.092451 3.442055 37 H 2.163085 4.697359 4.015266 1.092078 2.724732 38 H 3.224588 2.440770 2.697629 3.754808 3.745022 39 H 3.719524 3.919079 2.131040 3.554159 4.901272 40 H 5.164353 5.043935 3.425742 5.676769 6.473866 41 H 5.594657 5.741793 3.423487 5.334119 6.994419 42 H 4.941543 2.862909 3.749463 6.235353 5.514707 43 H 4.949764 5.344541 7.149274 5.826941 3.494839 44 H 6.458263 4.454274 4.801490 7.240113 7.034437 45 H 6.335077 6.866085 8.578393 6.859814 4.841211 46 H 4.560343 5.158791 6.151003 4.602062 3.712589 47 H 8.289505 8.732555 10.400819 8.605152 6.867500 48 H 7.044927 7.487022 8.529245 6.954264 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765453 0.000000 19 C 1.383641 2.788754 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394159 4.197568 6.839908 4.125326 4.818362 22 C 6.637263 7.242005 1.368108 7.991678 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897050 7.742087 1.474970 9.246090 9.113560 25 C 4.527224 4.172306 7.361987 5.128003 4.806481 26 C 9.113415 9.103346 2.508847 10.476026 10.470327 27 C 8.079069 7.506718 2.481873 9.378413 8.881030 28 C 10.306396 10.094898 3.779218 11.661064 11.474070 29 C 9.400939 8.676618 3.761310 10.682302 10.038913 30 C 10.435769 9.905006 4.267203 11.755371 11.279619 31 C 11.788904 11.129902 5.705713 13.093358 12.493637 32 H 2.764009 3.827947 4.316422 3.978457 4.790764 33 H 4.121785 4.472362 3.626703 5.449165 5.724480 34 H 2.942637 4.214238 4.642659 4.232651 5.214965 35 H 4.577615 3.786312 4.055879 5.598608 4.952834 36 H 3.417938 2.943276 5.331432 4.193466 3.797781 37 H 4.595756 4.579260 4.296002 5.552196 5.533387 38 H 3.969430 2.874380 4.901454 5.023336 4.187871 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411827 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323648 4.700000 7.061417 3.989022 5.211862 43 H 7.551034 8.276477 2.211949 8.896379 9.535871 44 H 5.402222 4.693548 8.106463 5.875225 5.211901 45 H 9.239832 9.497025 2.735934 10.604714 10.837895 46 H 7.305298 6.537642 2.666695 8.560530 7.901779 47 H 11.245075 11.130002 4.657202 12.608270 12.507582 48 H 9.738724 8.758990 4.631821 10.965084 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763846 8.815017 0.000000 24 C 7.894123 2.538499 9.762658 0.000000 25 C 2.088157 7.684529 5.228536 8.128361 0.000000 26 C 8.980160 3.028773 11.066727 1.400548 9.295130 27 C 8.047141 3.765213 9.704328 1.400289 7.931191 28 C 10.048222 4.410189 12.167562 2.421229 10.159249 29 C 9.221519 4.947466 10.938256 2.420434 8.923984 30 C 10.157377 5.207350 12.109943 2.792412 9.990715 31 C 11.415397 6.621857 13.386675 4.230939 11.103800 32 H 4.775936 4.234029 4.824291 5.696454 5.927202 33 H 3.249913 3.800402 6.104906 4.647145 3.886484 34 H 2.646204 4.410910 5.194181 5.927485 4.133391 35 H 6.317103 4.857270 5.723621 4.842776 6.503509 36 H 5.993541 5.800004 4.322653 6.365256 6.457588 37 H 6.880160 4.686022 5.939093 5.334301 7.534551 38 H 3.771896 5.611241 5.075617 5.596471 3.255607 39 H 4.695345 7.212737 3.374477 7.350500 4.263927 40 H 4.572073 8.505815 2.162048 9.972986 5.820623 41 H 5.659580 9.383923 2.139944 9.782486 5.328583 42 H 1.081186 6.830493 4.884085 8.231119 3.149097 43 H 7.528470 1.079716 9.783719 2.942526 8.467943 44 H 3.131975 8.537501 5.763323 8.743913 1.080287 45 H 9.133858 2.734619 11.312911 2.160691 9.671395 46 H 7.397585 4.023469 8.789958 2.144554 7.166095 47 H 10.926298 5.077215 13.163934 3.406425 11.098970 48 H 9.545815 5.889411 11.089650 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790823 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808787 6.143353 8.076542 7.522091 8.388422 33 H 5.755099 4.909004 6.846575 6.150383 7.016382 34 H 6.962582 6.385375 8.189955 7.704154 8.516628 35 H 6.162549 4.636116 7.099710 5.818035 6.952362 36 H 7.643231 6.328635 8.696032 7.561452 8.660589 37 H 6.466044 5.532121 7.557620 6.772069 7.691271 38 H 6.937006 5.226515 7.792202 6.311382 7.520299 39 H 8.741370 6.936239 9.624969 8.014144 9.302234 40 H 11.144700 10.212323 12.378225 11.543046 12.560938 41 H 11.163370 9.420707 12.093968 10.500028 11.792789 42 H 9.247500 8.547080 10.396239 9.777051 10.636760 43 H 2.923159 4.302688 4.254191 5.302097 5.282161 44 H 9.916645 8.402495 10.679145 9.285024 10.390096 45 H 1.084859 3.402903 2.135102 3.873316 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339958 3.341164 0.000000 34 H 9.893821 2.573857 1.783483 0.000000 35 H 8.200742 3.061796 4.238099 4.687727 0.000000 36 H 9.943484 2.509399 4.736691 4.532744 1.778524 37 H 9.003737 2.491904 4.900990 4.835080 1.775137 38 H 8.697827 4.037876 2.548373 3.499530 3.434283 39 H 10.458428 4.277054 4.511722 4.671528 3.439435 40 H 13.925422 4.518388 6.127527 4.698696 6.488542 41 H 12.943041 5.762699 6.580689 6.223676 5.501793 42 H 11.942085 4.683703 3.643012 2.539145 6.703816 43 H 6.625243 5.171893 4.617350 5.172907 5.919782 44 H 11.413992 6.866884 4.775141 5.184955 7.118377 45 H 4.588772 6.832734 5.972538 6.974465 6.619792 46 H 4.605526 5.574619 4.396593 5.879912 3.792315 47 H 2.671226 8.955797 7.747541 9.034611 8.115519 48 H 2.672554 8.056069 6.631182 8.241826 6.046530 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946225 4.791470 0.000000 39 H 3.052555 4.605693 2.415213 0.000000 40 H 5.022554 6.229368 5.996728 4.954909 0.000000 41 H 4.444070 6.216190 4.751083 2.506494 4.295011 42 H 6.219112 6.998023 4.581580 5.354633 4.198488 43 H 6.846026 5.664856 6.588515 8.267678 9.343648 44 H 7.141376 8.294927 3.774563 4.628923 6.596016 45 H 7.947477 6.666658 7.464479 9.246996 11.185468 46 H 5.505045 4.936393 4.298994 5.911027 9.446104 47 H 9.679158 8.465133 8.829174 10.685878 13.288425 48 H 7.813047 7.194293 6.398713 7.991240 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425416 7.478784 0.000000 44 H 5.536335 4.164858 9.324049 0.000000 45 H 11.601781 9.278656 2.277379 10.372234 0.000000 46 H 8.396527 7.964863 4.766830 7.606829 4.292403 47 H 13.148091 11.227669 4.714406 11.628820 2.464819 48 H 10.444474 10.192802 6.321569 9.266665 4.957505 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890463 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955494057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000029 -0.000002925 -0.000001588 2 9 -0.000000103 -0.000002250 -0.000001137 3 9 0.000000197 0.000001170 -0.000001335 4 8 0.000000151 0.000001143 0.000000446 5 7 0.000000320 -0.000000901 0.000002676 6 7 0.000000164 0.000000054 -0.000001105 7 7 -0.000000627 0.000000343 0.000003406 8 7 0.000000081 -0.000000709 0.000003904 9 7 0.000000153 0.000002624 0.000001489 10 6 0.000000053 -0.000000054 -0.000000259 11 6 0.000000076 -0.000000427 -0.000001796 12 6 -0.000000201 -0.000001208 0.000001192 13 6 0.000000123 0.000000222 -0.000000494 14 6 0.000000277 0.000001088 -0.000002699 15 6 -0.000000068 -0.000001063 -0.000001377 16 6 -0.000000223 -0.000000972 -0.000000930 17 6 0.000000119 0.000001800 -0.000000297 18 6 -0.000000051 -0.000001055 -0.000000875 19 6 0.000000224 -0.000000544 -0.000001159 20 6 0.000000039 0.000002079 -0.000000584 21 6 -0.000000470 -0.000002464 0.000002623 22 6 -0.000000056 -0.000002689 -0.000001142 23 6 0.000000067 0.000000892 -0.000001210 24 6 -0.000000063 -0.000000291 -0.000000406 25 6 -0.000000453 0.000000295 0.000003528 26 6 -0.000000098 -0.000001058 -0.000000308 27 6 0.000000035 0.000001080 0.000000342 28 6 0.000000164 -0.000000304 -0.000000081 29 6 0.000000205 0.000002048 0.000000703 30 6 0.000000077 0.000001166 0.000000675 31 6 -0.000000297 0.000001838 0.000001281 32 1 0.000000045 -0.000001304 -0.000002276 33 1 -0.000000179 -0.000001325 0.000001400 34 1 -0.000000089 -0.000002421 0.000000502 35 1 0.000000226 0.000001903 -0.000002284 36 1 0.000000224 0.000001462 -0.000003006 37 1 0.000000262 0.000000650 -0.000003842 38 1 -0.000000005 0.000001428 0.000001436 39 1 0.000000121 0.000002678 -0.000000052 40 1 -0.000000011 -0.000001515 -0.000001638 41 1 0.000000192 0.000003235 -0.000000529 42 1 -0.000000246 -0.000003019 0.000002292 43 1 -0.000000172 -0.000003565 -0.000001035 44 1 -0.000000214 0.000001014 0.000004946 45 1 -0.000000049 -0.000002211 -0.000000857 46 1 0.000000056 0.000001847 0.000000274 47 1 -0.000000089 -0.000000931 0.000000023 48 1 0.000000083 0.000003145 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000106 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 19 DE= -1.91D-11 DEPred=-1.48D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00272 0.00351 0.00370 0.00620 0.00775 Eigenvalues --- 0.00881 0.01096 0.01328 0.01357 0.01489 Eigenvalues --- 0.01582 0.01804 0.01858 0.02092 0.02099 Eigenvalues --- 0.02149 0.02155 0.02182 0.02184 0.02188 Eigenvalues --- 0.02200 0.02208 0.02209 0.02218 0.02237 Eigenvalues --- 0.02245 0.02269 0.02274 0.02281 0.02296 Eigenvalues --- 0.02425 0.02485 0.02511 0.02784 0.04024 Eigenvalues --- 0.04301 0.04868 0.05035 0.05239 0.05538 Eigenvalues --- 0.05650 0.05753 0.05923 0.06601 0.06737 Eigenvalues --- 0.07305 0.08149 0.08362 0.09280 0.12646 Eigenvalues --- 0.14651 0.15140 0.15900 0.15990 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16025 0.16055 0.16209 0.16312 0.17025 Eigenvalues --- 0.17529 0.19151 0.20637 0.21949 0.22273 Eigenvalues --- 0.22543 0.22825 0.23465 0.24050 0.24106 Eigenvalues --- 0.24289 0.24493 0.24877 0.24991 0.25035 Eigenvalues --- 0.25095 0.25381 0.25917 0.26150 0.27364 Eigenvalues --- 0.28356 0.28502 0.29369 0.30240 0.31578 Eigenvalues --- 0.32233 0.33008 0.33692 0.34050 0.34467 Eigenvalues --- 0.34525 0.34573 0.34579 0.34891 0.35211 Eigenvalues --- 0.35442 0.35480 0.35516 0.35573 0.35606 Eigenvalues --- 0.35640 0.35714 0.35904 0.36122 0.36246 Eigenvalues --- 0.36973 0.39711 0.40693 0.41925 0.42718 Eigenvalues --- 0.43079 0.43943 0.44520 0.45791 0.46260 Eigenvalues --- 0.46592 0.46803 0.47436 0.47461 0.47655 Eigenvalues --- 0.48037 0.49235 0.49692 0.51034 0.52466 Eigenvalues --- 0.52979 0.53690 0.54749 0.56612 0.61106 Eigenvalues --- 0.64035 0.66950 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.61326278D-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= 2.72274513D-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 3.30088 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 0.00000 0.00000 0.00000 0.00000 2.20664 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12457 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00001 -0.00001 -3.13251 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00002 0.00002 -2.87868 D6 -0.79972 -0.00000 0.00000 0.00002 0.00002 -0.79970 D7 1.32431 0.00000 0.00000 0.00002 0.00002 1.32433 D8 3.02913 0.00000 0.00000 0.00000 0.00000 3.02914 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 1.05204 0.00000 0.00000 -0.00001 -0.00001 1.05203 D12 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12374 D13 1.96213 -0.00000 0.00000 -0.00001 -0.00001 1.96212 D14 -2.24658 -0.00000 0.00000 -0.00001 -0.00001 -2.24658 D15 -0.17486 -0.00000 0.00000 -0.00001 -0.00001 -0.17487 D16 -0.02135 -0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01892 -0.00000 0.00000 -0.00001 -0.00001 -3.01893 D19 0.12767 0.00000 0.00000 -0.00000 -0.00000 0.12767 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00001 0.00001 3.13472 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01693 0.00000 0.00000 0.00001 0.00001 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 0.00000 0.00000 0.00001 0.00001 -0.90656 D31 1.24124 -0.00000 0.00000 0.00001 0.00001 1.24126 D32 -2.99131 0.00000 0.00000 0.00002 0.00002 -2.99129 D33 -2.97252 0.00000 0.00000 0.00001 0.00001 -2.97251 D34 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82470 D35 1.22593 0.00000 0.00000 0.00001 0.00001 1.22594 D36 1.18725 -0.00000 0.00000 0.00001 0.00001 1.18727 D37 -2.94812 -0.00000 0.00000 0.00001 0.00001 -2.94811 D38 -0.89748 0.00000 0.00000 0.00001 0.00001 -0.89747 D39 1.29234 0.00000 0.00000 -0.00001 -0.00001 1.29233 D40 -0.78825 0.00000 0.00000 -0.00001 -0.00001 -0.78826 D41 -2.89775 0.00000 0.00000 -0.00001 -0.00001 -2.89776 D42 -2.94358 -0.00000 0.00000 -0.00001 -0.00001 -2.94359 D43 1.25902 -0.00000 0.00000 -0.00001 -0.00001 1.25900 D44 -0.85049 -0.00000 0.00000 -0.00001 -0.00001 -0.85050 D45 -0.83229 -0.00000 0.00000 -0.00001 -0.00001 -0.83230 D46 -2.91287 -0.00000 0.00000 -0.00001 -0.00001 -2.91289 D47 1.26081 -0.00000 0.00000 -0.00001 -0.00001 1.26080 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98980 -0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08473 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12307 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03490 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86288 0.00000 0.00000 0.00004 0.00004 1.86292 D64 -1.27584 0.00000 0.00000 0.00003 0.00003 -1.27581 D65 -2.26160 0.00000 0.00000 0.00004 0.00004 -2.26156 D66 0.88287 0.00000 0.00000 0.00003 0.00003 0.88289 D67 -0.17227 0.00000 0.00000 0.00004 0.00004 -0.17223 D68 2.97220 0.00000 0.00000 0.00003 0.00003 2.97223 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D83 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12510 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95243 0.00000 0.00000 0.00000 0.00000 -2.95242 D90 0.18960 0.00000 0.00000 0.00000 0.00000 0.18960 D91 0.19925 0.00000 0.00000 0.00000 0.00000 0.19925 D92 -2.94191 0.00000 0.00000 0.00000 0.00000 -2.94191 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11790 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000042 0.000004 NO Predicted change in Energy=-2.992354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575307 2.611115 2 9 0 -3.549012 -0.892810 1.752699 3 9 0 -6.948413 -0.977049 -1.461300 4 8 0 -0.786730 0.285404 -1.240545 5 7 0 -2.176560 2.001771 0.771924 6 7 0 1.562161 -1.048759 0.241951 7 7 0 -1.970162 2.735663 -0.340537 8 7 0 -3.793216 3.475041 0.761651 9 7 0 8.674526 0.822595 -1.718230 10 6 0 -1.503636 -0.190098 -0.129151 11 6 0 -0.871361 -1.552366 0.278036 12 6 0 -1.367112 0.826954 1.029323 13 6 0 -2.977653 -0.400935 -0.488529 14 6 0 -0.777688 -2.496322 -0.923289 15 6 0 0.491056 -1.368098 0.895013 16 6 0 -3.933644 -0.747346 0.463671 17 6 0 -3.427266 -0.257186 -1.801616 18 6 0 2.658341 -0.942798 1.073578 19 6 0 -5.271765 -0.946248 0.173268 20 6 0 -4.761818 -0.448929 -2.146714 21 6 0 -3.273792 2.445906 1.406079 22 6 0 2.401168 -1.189190 2.394515 23 6 0 -5.660477 -0.789938 -1.148790 24 6 0 3.961474 -0.574991 0.488686 25 6 0 -2.962992 3.608064 -0.300730 26 6 0 5.147300 -0.667980 1.228080 27 6 0 4.015758 -0.122039 -0.835209 28 6 0 6.361370 -0.307492 0.665591 29 6 0 5.226164 0.239373 -1.407592 30 6 0 6.402976 0.149116 -0.656874 31 6 0 7.661375 0.522274 -1.245553 32 1 0 -1.530179 -1.985194 1.038836 33 1 0 -0.318849 1.128053 1.100266 34 1 0 -1.690832 0.404735 1.980769 35 1 0 -0.106679 -2.071782 -1.670545 36 1 0 -1.762975 -2.646185 -1.370726 37 1 0 -0.385894 -3.465424 -0.607102 38 1 0 -1.007172 1.226925 -1.351394 39 1 0 -2.700801 0.002975 -2.562545 40 1 0 -5.980662 -1.210153 0.947720 41 1 0 -5.109352 -0.338321 -3.166627 42 1 0 -3.641004 1.995492 2.317806 43 1 0 3.078630 -1.157071 3.234634 44 1 0 -3.084593 4.365042 -1.061794 45 1 0 5.127640 -1.037576 2.247851 46 1 0 3.095175 -0.057147 -1.403529 47 1 0 7.278752 -0.382336 1.238541 48 1 0 5.267595 0.592505 -2.431903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542670 4.240034 6.293557 0.000000 5 N 4.969768 3.350245 6.052375 2.987904 0.000000 6 N 2.561670 5.332050 8.679635 3.081407 4.854342 7 N 5.886837 4.476630 6.310572 2.866059 1.348617 8 N 7.035523 4.485525 5.892188 4.818873 2.187283 9 N 9.349404 12.822045 15.728349 9.488526 11.195418 10 C 3.804295 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127213 6.347192 2.385508 3.818293 12 C 3.566942 2.870809 6.372484 2.404666 1.449709 13 C 4.982563 2.364634 4.128574 2.415933 2.829044 14 C 3.956138 4.172817 6.377735 2.799774 5.006339 15 C 1.746748 4.157364 7.813504 2.987878 4.299691 16 C 5.211783 1.353032 3.584286 3.724781 3.277196 17 C 6.212566 3.612754 3.610054 2.753477 3.645581 18 C 2.536693 6.244592 9.935618 4.328067 5.669017 19 C 6.519917 2.337805 2.341775 4.861211 4.316190 20 C 7.362227 4.107718 2.351574 4.142670 4.605208 21 C 5.809671 3.367924 5.782847 4.225856 1.342880 22 C 1.716806 5.992029 10.115680 5.054778 5.811250 23 C 7.466650 3.589917 1.338452 4.991812 4.860088 24 C 3.983416 7.622738 11.090074 5.126009 6.662987 25 C 7.005448 4.981752 6.184963 4.081598 2.085483 26 C 4.705203 8.715022 12.394941 6.497366 7.808622 27 C 4.970295 8.032254 11.015266 4.836755 6.740790 28 C 6.079880 9.986995 13.495270 7.421605 8.845352 29 C 6.288638 9.395370 12.235314 6.015390 7.915596 30 C 6.759822 10.292410 13.422926 7.214646 8.892818 31 C 8.194241 11.690370 14.688105 8.451427 10.151064 32 H 2.793708 2.403869 6.051801 3.302107 4.047832 33 H 3.273702 3.865683 7.412435 2.531475 2.079010 34 H 3.199790 2.277821 6.434230 3.347910 2.061010 35 H 4.393186 4.995821 6.931923 2.490722 5.181110 36 H 4.824818 4.002503 5.448209 3.092606 5.134734 37 H 3.899047 4.710872 7.070242 3.825001 5.915946 38 H 5.158980 4.537578 6.337817 0.973316 2.544864 39 H 6.411985 4.488120 4.496154 2.343313 3.922843 40 H 6.935427 2.581012 2.606579 5.831134 4.981822 41 H 8.315993 5.190557 2.588100 4.773247 5.439621 42 H 5.661369 2.944503 5.835803 4.871667 2.129410 43 H 2.453883 6.796441 11.073654 6.086787 6.607590 44 H 7.963924 5.981810 6.605047 4.685677 3.126035 45 H 4.432968 8.691974 12.632993 6.992779 8.047815 46 H 4.894650 7.403062 10.085793 3.900397 6.063244 47 H 6.784592 10.851977 14.493276 8.464263 9.762409 48 H 7.113971 9.871657 12.354612 6.178066 8.225933 6 7 8 9 10 6 N 0.000000 7 N 5.209457 0.000000 8 N 7.029574 2.255001 0.000000 9 N 7.611177 10.902626 12.985757 0.000000 10 C 3.205327 2.970253 4.412363 10.351120 0.000000 11 C 2.485347 4.469585 5.834891 10.037404 1.556068 12 C 3.566355 2.425563 3.601388 10.410743 1.547609 13 C 4.643618 3.297755 4.153467 11.780597 1.531774 14 C 2.987995 5.397709 6.898523 10.049452 2.544863 15 C 1.294501 4.942169 6.467517 8.865514 2.532863 16 C 5.508528 4.078402 4.235217 12.891523 2.562598 17 C 5.449508 3.635250 4.542441 12.150155 2.549901 18 C 1.380016 6.078967 7.825420 6.863329 4.397177 19 C 6.835039 4.972026 4.698946 14.184696 3.855129 20 C 6.786621 4.604046 4.979389 13.503174 3.841003 21 C 6.079006 2.198654 1.320684 12.456273 3.526882 22 C 2.314560 6.480240 7.924121 7.766400 4.755478 23 C 7.359867 5.167355 5.032543 14.436649 4.321898 24 C 2.458056 6.843417 8.752857 5.388560 5.513374 25 C 6.515943 1.322264 1.354851 12.049895 4.072492 26 C 3.737736 8.043856 9.864838 4.831551 6.804807 27 C 2.835353 6.651496 8.744658 4.834891 5.564787 28 C 4.874563 8.926786 10.836624 3.508616 7.905929 29 C 4.219620 7.691370 9.824683 3.511103 6.863604 30 C 5.067176 8.769249 10.818333 2.596150 7.931460 31 C 6.471571 9.923944 11.998141 1.157623 9.260197 32 H 3.327838 4.937889 5.917122 10.937143 2.141791 33 H 3.002234 2.717933 4.206452 9.429635 2.157014 34 H 3.964605 3.301471 3.915743 11.013530 2.200143 35 H 2.736649 5.324755 7.090373 9.246040 2.805017 36 H 4.026043 5.483475 6.792519 11.004300 2.764259 37 H 3.218086 6.405813 7.851967 10.085283 3.493643 38 H 3.784040 2.055595 4.157046 9.697079 1.936054 39 H 5.210008 3.597045 4.929391 11.436027 2.718802 40 H 7.577489 5.771757 5.174029 15.033759 4.716347 41 H 7.525437 5.224047 5.630747 13.908302 4.716929 42 H 6.375701 3.225888 2.152638 13.012976 3.915705 43 H 3.356719 7.309277 8.648375 7.730717 5.766043 44 H 7.252676 2.101676 2.149233 12.298647 4.911063 45 H 4.091015 8.444873 10.107135 5.636527 7.095222 46 H 2.457851 5.881103 8.038302 5.657043 4.773969 47 H 5.840953 9.887255 11.734363 3.484615 8.890325 48 H 4.855253 7.832756 10.030260 3.488474 7.194769 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899266 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865571 4.488805 17 C 3.540494 3.665216 1.395354 3.578471 4.884587 18 C 3.669231 4.397528 5.873519 4.266991 2.215827 19 C 4.443187 4.373029 2.449141 4.878719 5.823142 20 C 4.715151 4.820697 2.436211 4.643478 6.139191 21 C 4.798993 2.529502 3.432454 6.006839 5.383483 22 C 3.914183 4.486482 6.153455 4.777190 2.434962 23 C 5.054974 5.078533 2.790128 5.177280 6.507900 24 C 4.935173 5.536386 7.009760 5.305172 3.583004 25 C 5.598208 3.471376 4.013422 6.513576 6.174337 26 C 6.157029 6.686696 8.308605 6.563285 4.720350 27 C 5.212397 5.775150 7.007551 5.349963 4.119448 28 C 7.349307 7.819764 9.410530 7.634243 5.969766 29 C 6.575065 7.053729 8.279933 6.615498 5.505197 30 C 7.528949 7.979786 9.398249 7.657104 6.297704 31 C 8.912522 9.315658 10.705808 8.968476 7.718096 32 H 1.095536 2.816888 2.633990 2.162737 2.118227 33 H 2.857618 1.092954 3.454173 4.176291 2.632270 34 H 2.720493 1.090097 2.898697 4.205178 3.013709 35 H 2.156734 4.157000 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724733 38 H 3.224585 2.440768 2.697639 3.754798 3.745020 39 H 3.719521 3.919079 2.131040 3.554154 4.901276 40 H 5.164354 5.043937 3.425742 5.676782 6.473860 41 H 5.594656 5.741796 3.423487 5.334121 6.994421 42 H 4.941547 2.862910 3.749455 6.235357 5.514708 43 H 4.949764 5.344565 7.149284 5.826930 3.494838 44 H 6.458271 4.454276 4.801521 7.240118 7.034433 45 H 6.335076 6.866082 8.578395 6.859808 4.841211 46 H 4.560345 5.158722 6.150988 4.602095 3.712590 47 H 8.289504 8.732533 10.400816 8.605154 6.867499 48 H 7.044929 7.486948 8.529228 6.954295 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623025 6.765458 0.000000 19 C 1.383641 2.788754 7.981050 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394171 4.197566 6.839888 4.125339 4.818363 22 C 6.637261 7.242016 1.368108 7.991674 8.513467 23 C 2.363005 2.386888 8.611912 1.386856 1.385542 24 C 7.897039 7.742091 1.474970 9.246082 9.113565 25 C 4.527259 4.172333 7.361960 5.128046 4.806519 26 C 9.113406 9.103351 2.508847 10.476019 10.470332 27 C 8.079053 7.506718 2.481874 9.378402 8.881033 28 C 10.306385 10.094902 3.779218 11.661056 11.474075 29 C 9.400922 8.676617 3.761310 10.682290 10.038917 30 C 10.435755 9.905007 4.267204 11.755361 11.279623 31 C 11.788887 11.129903 5.705713 13.093347 12.493641 32 H 2.764006 3.827939 4.316422 3.978452 4.790755 33 H 4.121786 4.472367 3.626679 5.449167 5.724485 34 H 2.942632 4.214235 4.642645 4.232646 5.214960 35 H 4.577627 3.786323 4.055880 5.598624 4.952849 36 H 3.417953 2.943271 5.331434 4.193484 3.797782 37 H 4.595762 4.579258 4.296010 5.552203 5.533386 38 H 3.969439 2.874393 4.901447 5.023348 4.187885 39 H 3.352740 1.083720 6.544943 3.872409 2.150564 40 H 2.153782 3.871282 8.644056 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323645 4.699987 7.061402 3.989017 5.211848 43 H 7.551034 8.276491 2.211949 8.896376 9.535880 44 H 5.402263 4.693586 8.106434 5.875278 5.211952 45 H 9.239827 9.497032 2.735934 10.604709 10.837901 46 H 7.305280 6.537640 2.666695 8.560519 7.901782 47 H 11.245065 11.130007 4.657202 12.608262 12.507587 48 H 9.738704 8.758987 4.631821 10.965071 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811469 0.000000 23 C 4.763854 8.815017 0.000000 24 C 7.894081 2.538500 9.762657 0.000000 25 C 2.088158 7.684544 5.228580 8.128307 0.000000 26 C 8.980132 3.028774 11.066726 1.400548 9.295088 27 C 8.047065 3.765213 9.704326 1.400290 7.931097 28 C 10.048178 4.410189 12.167561 2.421229 10.159188 29 C 9.221431 4.947466 10.938254 2.420434 8.923873 30 C 10.157305 5.207350 12.109942 2.792412 9.990621 31 C 11.415314 6.621857 13.386673 4.230939 11.103692 32 H 4.775950 4.234026 4.824283 5.696455 5.927219 33 H 3.249915 3.800420 6.104910 4.647102 3.886482 34 H 2.646206 4.410924 5.194176 5.927457 4.133394 35 H 6.317098 4.857261 5.723637 4.842782 6.503505 36 H 5.993546 5.799996 4.322664 6.365263 6.457597 37 H 6.880165 4.686007 5.939097 5.334320 7.534556 38 H 3.771888 5.611260 5.075630 5.596450 3.255603 39 H 4.695338 7.212752 3.374477 7.350508 4.263944 40 H 4.572089 8.505806 2.162048 9.972975 5.820667 41 H 5.659579 9.383932 2.139944 9.782495 5.328619 42 H 1.081186 6.830515 4.884074 8.231084 3.149098 43 H 7.528501 1.079716 9.783721 2.942526 8.467970 44 H 3.131976 8.537514 5.763381 8.743854 1.080287 45 H 9.133854 2.734620 11.312911 2.160692 9.671379 46 H 7.397494 4.023470 8.789956 2.144555 7.165984 47 H 10.926262 5.077215 13.163933 3.406425 11.098918 48 H 9.545706 5.889410 11.089647 3.405707 9.020979 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790823 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808788 6.143355 8.076543 7.522093 8.388424 33 H 5.755072 4.908932 6.846536 6.150307 7.016323 34 H 6.962565 6.385327 8.189928 7.704101 8.516585 35 H 6.162547 4.636138 7.099713 5.818058 6.952375 36 H 7.643232 6.328653 8.696037 7.561473 8.660603 37 H 6.466052 5.532161 7.557636 6.772113 7.691302 38 H 6.936994 5.226470 7.792181 6.311331 7.520261 39 H 8.741379 6.936244 9.624978 8.014148 9.302241 40 H 11.144689 10.212309 12.378213 11.543032 12.560924 41 H 11.163379 9.420718 12.093978 10.500039 11.792800 42 H 9.247480 8.547014 10.396203 9.776974 10.636698 43 H 2.923160 4.302688 4.254192 5.302096 5.282161 44 H 9.916597 8.402394 10.679075 9.284902 10.389993 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339893 3.341168 0.000000 34 H 9.893774 2.573870 1.783483 0.000000 35 H 8.200757 3.061796 4.238084 4.687726 0.000000 36 H 9.943499 2.509400 4.736683 4.532751 1.778524 37 H 9.003772 2.491903 4.900983 4.835087 1.775137 38 H 8.697784 4.037876 2.548373 3.499528 3.434271 39 H 10.458434 4.277045 4.511727 4.671525 3.439440 40 H 13.925406 4.518384 6.127528 4.698691 6.488559 41 H 12.943053 5.762689 6.580695 6.223672 5.501807 42 H 11.942013 4.683717 3.643016 2.539148 6.703814 43 H 6.625242 5.171890 4.617379 5.172929 5.919770 44 H 11.413872 6.866902 4.775138 5.184957 7.118374 45 H 4.588771 6.832734 5.972532 6.974465 6.619782 46 H 4.605526 5.574623 4.396504 5.879853 3.792351 47 H 2.671226 8.955797 7.747512 9.034591 8.115517 48 H 2.672554 8.056072 6.631093 8.241762 6.046562 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791461 0.000000 39 H 3.052540 4.605686 2.415226 0.000000 40 H 5.022575 6.229378 5.996739 4.954910 0.000000 41 H 4.444067 6.216188 4.751099 2.506495 4.295011 42 H 6.219117 6.998030 4.581571 5.354617 4.198487 43 H 6.846016 5.664835 6.588541 8.267697 9.343638 44 H 7.141387 8.294933 3.774563 4.628949 6.596071 45 H 7.947471 6.666653 7.464479 9.247007 11.185459 46 H 5.505072 4.936446 4.298932 5.911030 9.446090 47 H 9.679159 8.465142 8.829158 10.685888 13.288413 48 H 7.813074 7.194347 6.398648 7.991242 11.882538 41 42 43 44 45 41 H 0.000000 42 H 6.138544 0.000000 43 H 10.425428 7.478818 0.000000 44 H 5.536388 4.164859 9.324074 0.000000 45 H 11.601790 9.278659 2.277380 10.372213 0.000000 46 H 8.396537 7.964783 4.766830 7.606712 4.292404 47 H 13.148101 11.227643 4.714406 11.628760 2.464818 48 H 10.444486 10.192706 6.321569 9.266514 4.957505 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890443 0.0620366 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950445783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2306 2042. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000167 -0.000002953 -0.000001679 2 9 -0.000000010 -0.000002310 -0.000001264 3 9 0.000000211 0.000001212 -0.000001323 4 8 0.000000156 0.000001686 0.000000686 5 7 -0.000000204 -0.000000816 0.000002053 6 7 0.000000253 -0.000000085 -0.000001350 7 7 -0.000000050 0.000000119 0.000002861 8 7 -0.000000692 -0.000001500 0.000004116 9 7 0.000000233 0.000002568 0.000001510 10 6 -0.000000165 0.000000085 -0.000000446 11 6 0.000000046 -0.000000266 -0.000001685 12 6 -0.000000070 -0.000001505 0.000000927 13 6 0.000000164 0.000000550 -0.000000270 14 6 0.000000365 0.000000929 -0.000002747 15 6 -0.000000264 -0.000001270 -0.000001217 16 6 -0.000000092 -0.000000798 -0.000000974 17 6 0.000000188 0.000001765 -0.000000080 18 6 0.000000174 -0.000001207 -0.000000792 19 6 0.000000337 -0.000000577 -0.000001033 20 6 0.000000122 0.000002113 -0.000000621 21 6 -0.000000466 -0.000001485 0.000003016 22 6 -0.000000252 -0.000002449 -0.000001093 23 6 -0.000000109 0.000000805 -0.000001341 24 6 -0.000000055 -0.000000182 -0.000000395 25 6 0.000000124 -0.000000071 0.000004247 26 6 -0.000000291 -0.000001221 -0.000000269 27 6 0.000000035 0.000001148 0.000000574 28 6 0.000000290 -0.000000124 -0.000000017 29 6 0.000000078 0.000001995 0.000000482 30 6 0.000000004 0.000001097 0.000000871 31 6 -0.000000143 0.000001939 0.000001074 32 1 0.000000068 -0.000001280 -0.000002219 33 1 -0.000000200 -0.000001356 0.000001330 34 1 -0.000000093 -0.000002476 0.000000435 35 1 0.000000164 0.000001839 -0.000002197 36 1 0.000000241 0.000001425 -0.000003018 37 1 0.000000248 0.000000585 -0.000003817 38 1 -0.000000138 0.000001419 0.000001420 39 1 0.000000074 0.000002715 -0.000000089 40 1 -0.000000044 -0.000001523 -0.000001682 41 1 0.000000184 0.000003252 -0.000000531 42 1 -0.000000165 -0.000002992 0.000002135 43 1 -0.000000177 -0.000003481 -0.000001021 44 1 -0.000000198 0.000000944 0.000004909 45 1 -0.000000092 -0.000002179 -0.000000851 46 1 -0.000000017 0.000001733 0.000000208 47 1 -0.000000074 -0.000000875 0.000000007 48 1 0.000000136 0.000003057 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000126 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= 1.82D-11 DEPred=-2.99D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00291 0.00332 0.00407 0.00578 0.00751 Eigenvalues --- 0.00884 0.01071 0.01323 0.01389 0.01496 Eigenvalues --- 0.01615 0.01809 0.01862 0.02092 0.02102 Eigenvalues --- 0.02149 0.02155 0.02182 0.02185 0.02190 Eigenvalues --- 0.02196 0.02209 0.02211 0.02218 0.02237 Eigenvalues --- 0.02251 0.02271 0.02277 0.02283 0.02302 Eigenvalues --- 0.02436 0.02490 0.02514 0.02781 0.04012 Eigenvalues --- 0.04362 0.04870 0.05059 0.05247 0.05538 Eigenvalues --- 0.05651 0.05758 0.05922 0.06601 0.06645 Eigenvalues --- 0.07363 0.08245 0.08329 0.09309 0.12643 Eigenvalues --- 0.14677 0.15236 0.15905 0.15991 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16026 0.16060 0.16199 0.16360 0.17018 Eigenvalues --- 0.17524 0.19282 0.20616 0.21957 0.22295 Eigenvalues --- 0.22570 0.22884 0.23454 0.24045 0.24074 Eigenvalues --- 0.24215 0.24513 0.24899 0.24997 0.25060 Eigenvalues --- 0.25118 0.25532 0.25894 0.26133 0.27376 Eigenvalues --- 0.28346 0.28511 0.29376 0.30055 0.31589 Eigenvalues --- 0.32611 0.33142 0.33647 0.34070 0.34476 Eigenvalues --- 0.34522 0.34577 0.34580 0.34895 0.35217 Eigenvalues --- 0.35442 0.35480 0.35522 0.35581 0.35606 Eigenvalues --- 0.35633 0.35715 0.35908 0.36117 0.36269 Eigenvalues --- 0.37063 0.39701 0.40774 0.41931 0.42712 Eigenvalues --- 0.43102 0.43963 0.44565 0.45802 0.46288 Eigenvalues --- 0.46600 0.46754 0.47418 0.47487 0.47675 Eigenvalues --- 0.48049 0.49304 0.49661 0.50652 0.52411 Eigenvalues --- 0.52921 0.53707 0.54912 0.56615 0.61113 Eigenvalues --- 0.64450 0.66940 1.30054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.25385871D-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= 2.91180817D-03 Quartic linear search produced a step of -0.67467. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85798 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 -0.00000 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1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 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D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.793066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575249 2.611124 2 9 0 -3.549023 -0.892814 1.752686 3 9 0 -6.948396 -0.977056 -1.461343 4 8 0 -0.786721 0.285432 -1.240523 5 7 0 -2.176587 2.001768 0.771952 6 7 0 1.562169 -1.048759 0.241949 7 7 0 -1.970206 2.735663 -0.340510 8 7 0 -3.793265 3.475014 0.761690 9 7 0 8.674546 0.822526 -1.718256 10 6 0 -1.503634 -0.190084 -0.129141 11 6 0 -0.871355 -1.552352 0.278040 12 6 0 -1.367125 0.826958 1.029343 13 6 0 -2.977647 -0.400926 -0.488534 14 6 0 -0.777679 -2.496305 -0.923287 15 6 0 0.491062 -1.368080 0.895017 16 6 0 -3.933646 -0.747347 0.463656 17 6 0 -3.427249 -0.257175 -1.801624 18 6 0 2.658348 -0.942782 1.073578 19 6 0 -5.271762 -0.946253 0.173240 20 6 0 -4.761797 -0.448923 -2.146735 21 6 0 -3.273822 2.445886 1.406114 22 6 0 2.401170 -1.189141 2.394520 23 6 0 -5.660463 -0.789940 -1.148821 24 6 0 3.961483 -0.574992 0.488681 25 6 0 -2.963049 3.608050 -0.300696 26 6 0 5.147307 -0.667968 1.228080 27 6 0 4.015772 -0.122071 -0.835224 28 6 0 6.361380 -0.307495 0.665586 29 6 0 5.226180 0.239325 -1.407614 30 6 0 6.402989 0.149081 -0.656890 31 6 0 7.661392 0.522221 -1.245576 32 1 0 -1.530172 -1.985184 1.038839 33 1 0 -0.318866 1.128069 1.100289 34 1 0 -1.690841 0.404728 1.980784 35 1 0 -0.106675 -2.071760 -1.670544 36 1 0 -1.762967 -2.646172 -1.370721 37 1 0 -0.385879 -3.465405 -0.607102 38 1 0 -1.007183 1.226948 -1.351376 39 1 0 -2.700778 0.002991 -2.562546 40 1 0 -5.980666 -1.210164 0.947684 41 1 0 -5.109321 -0.338314 -3.166651 42 1 0 -3.641022 1.995465 2.317842 43 1 0 3.078629 -1.157003 3.234640 44 1 0 -3.084664 4.365027 -1.061759 45 1 0 5.127643 -1.037540 2.247859 46 1 0 3.095190 -0.057189 -1.403548 47 1 0 7.278760 -0.382329 1.238539 48 1 0 5.267615 0.592431 -2.431933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429355 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542644 4.240034 6.293558 0.000000 5 N 4.969734 3.350228 6.052368 2.987908 0.000000 6 N 2.561670 5.332066 8.679635 3.081408 4.854371 7 N 5.886806 4.476604 6.310540 2.866059 1.348616 8 N 7.035487 4.485494 5.892169 4.818880 2.187283 9 N 9.349404 12.822070 15.728344 9.488533 11.195482 10 C 3.804278 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127216 6.347192 2.385508 3.818292 12 C 3.566910 2.870805 6.372484 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956151 4.172812 6.377724 2.799783 5.006340 15 C 1.746748 4.157375 7.813505 2.987869 4.299694 16 C 5.211785 1.353031 3.584286 3.724781 3.277183 17 C 6.212557 3.612753 3.610055 2.753479 3.645582 18 C 2.536693 6.244609 9.935618 4.328056 5.669034 19 C 6.519922 2.337805 2.341775 4.861211 4.316178 20 C 7.362222 4.107718 2.351574 4.142672 4.605207 21 C 5.809633 3.367903 5.782848 4.225863 1.342880 22 C 1.716806 5.992041 10.115682 5.054755 5.811237 23 C 7.466653 3.589917 1.338452 4.991813 4.860082 24 C 3.983415 7.622757 11.090072 5.126004 6.663020 25 C 7.005415 4.981719 6.184924 4.081601 2.085483 26 C 4.705203 8.715040 12.394941 6.497358 7.808647 27 C 4.970294 8.032275 11.015262 4.836761 6.740846 28 C 6.079880 9.987015 13.495268 7.421600 8.845388 29 C 6.288638 9.395394 12.235308 6.015398 7.915660 30 C 6.759822 10.292432 13.422921 7.214648 8.892872 31 C 8.194241 11.690394 14.688100 8.451432 10.151123 32 H 2.793713 2.403874 6.051808 3.302107 4.047823 33 H 3.273667 3.865683 7.412434 2.531468 2.079010 34 H 3.199756 2.277825 6.434240 3.347908 2.061010 35 H 4.393197 4.995816 6.931903 2.490730 5.181115 36 H 4.824828 4.002491 5.448195 3.092623 5.134732 37 H 3.899070 4.710871 7.070235 3.825007 5.915945 38 H 5.158959 4.537571 6.337802 0.973316 2.544872 39 H 6.411971 4.488120 4.496153 2.343317 3.922851 40 H 6.935439 2.581013 2.606578 5.831135 4.981808 41 H 8.315988 5.190557 2.588100 4.773248 5.439623 42 H 5.661329 2.944491 5.835824 4.871674 2.129410 43 H 2.453883 6.796452 11.073656 6.086759 6.607568 44 H 7.963892 5.981774 6.604993 4.685679 3.126034 45 H 4.432968 8.691989 12.632994 6.992765 8.047824 46 H 4.894648 7.403084 10.085787 3.900410 6.063310 47 H 6.784592 10.851997 14.493275 8.464256 9.762439 48 H 7.113971 9.871681 12.354604 6.178081 8.226010 6 7 8 9 10 6 N 0.000000 7 N 5.209490 0.000000 8 N 7.029604 2.255001 0.000000 9 N 7.611177 10.902707 12.985844 0.000000 10 C 3.205336 2.970246 4.412362 10.351136 0.000000 11 C 2.485347 4.469581 5.834886 10.037403 1.556069 12 C 3.566380 2.425563 3.601388 10.410786 1.547609 13 C 4.643622 3.297732 4.153457 11.780604 1.531774 14 C 2.987985 5.397707 6.898519 10.049436 2.544864 15 C 1.294501 4.942173 6.467519 8.865515 2.532862 16 C 5.508537 4.078374 4.235193 12.891537 2.562597 17 C 5.449503 3.635231 4.542442 12.150150 2.549900 18 C 1.380016 6.078989 7.825440 6.863329 4.397179 19 C 6.835045 4.971993 4.698918 14.184704 3.855128 20 C 6.786616 4.604022 4.979385 13.503165 3.841003 21 C 6.079032 2.198654 1.320684 12.456343 3.526884 22 C 2.314560 6.480232 7.924109 7.766400 4.755468 23 C 7.359867 5.167324 5.032526 14.436647 4.321898 24 C 2.458056 6.843459 8.752897 5.388560 5.513381 25 C 6.515975 1.322263 1.354851 12.049988 4.072486 26 C 3.737736 8.043891 9.864870 4.831550 6.804810 27 C 2.835352 6.651565 8.744725 4.834892 5.564802 28 C 4.874563 8.926834 10.836670 3.508616 7.905936 29 C 4.219620 7.691449 9.824762 3.511104 6.863620 30 C 5.067176 8.769316 10.818401 2.596150 7.931472 31 C 6.471571 9.924019 11.998219 1.157623 9.260211 32 H 3.327837 4.937877 5.917108 10.937141 2.141791 33 H 3.002269 2.717938 4.206454 9.429687 2.157013 34 H 3.964625 3.301471 3.915742 11.013569 2.200144 35 H 2.736641 5.324759 7.090375 9.246027 2.805017 36 H 4.026036 5.483469 6.792512 11.004286 2.764262 37 H 3.218068 6.405810 7.851961 10.085252 3.493644 38 H 3.784059 2.055598 4.157055 9.697114 1.936053 39 H 5.209999 3.597037 4.929403 11.436016 2.718803 40 H 7.577498 5.771723 5.173994 15.033772 4.716347 41 H 7.525428 5.224025 5.630749 13.908284 4.716928 42 H 6.375722 3.225888 2.152638 13.013035 3.915709 43 H 3.356719 7.309260 8.648352 7.730718 5.766029 44 H 7.252709 2.101676 2.149233 12.298752 4.911055 45 H 4.091015 8.444891 10.107148 5.636526 7.095220 46 H 2.457849 5.881183 8.038379 5.657044 4.773987 47 H 5.840953 9.887297 11.734403 3.484613 8.890329 48 H 4.855253 7.832850 10.030357 3.488475 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865565 4.488810 17 C 3.540491 3.665218 1.395353 3.578463 4.884582 18 C 3.669231 4.397541 5.873520 4.266988 2.215827 19 C 4.443188 4.373029 2.449141 4.878710 5.823147 20 C 4.715149 4.820699 2.436212 4.643467 6.139188 21 C 4.798991 2.529501 3.432455 6.006837 5.383485 22 C 3.914183 4.486470 6.153450 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177270 6.507901 24 C 4.935172 5.536411 7.009763 5.305164 3.583004 25 C 5.598203 3.471375 4.013401 6.513571 6.174340 26 C 6.157029 6.686713 8.308607 6.563281 4.720350 27 C 5.212396 5.775192 7.007557 5.349945 4.119448 28 C 7.349307 7.819788 9.410533 7.634237 5.969766 29 C 6.575064 7.053775 8.279940 6.615479 5.505197 30 C 7.528948 7.979823 9.398254 7.657091 6.297704 31 C 8.912521 9.315698 10.705814 8.968461 7.718096 32 H 1.095536 2.816881 2.633994 2.162737 2.118228 33 H 2.857621 1.092954 3.454172 4.176297 2.632276 34 H 2.720489 1.090097 2.898703 4.205174 3.013709 35 H 2.156734 4.157005 3.525807 1.090357 2.726639 36 H 2.170214 4.240240 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724731 38 H 3.224587 2.440773 2.697629 3.754803 3.745022 39 H 3.719518 3.919083 2.131040 3.554147 4.901267 40 H 5.164356 5.043937 3.425743 5.676774 6.473869 41 H 5.594653 5.741798 3.423487 5.334110 6.994416 42 H 4.941544 2.862909 3.749467 6.235355 5.514706 43 H 4.949763 5.344546 7.149276 5.826938 3.494838 44 H 6.458264 4.454276 4.801494 7.240112 7.034436 45 H 6.335077 6.866087 8.578394 6.859810 4.841211 46 H 4.560343 5.158772 6.150996 4.602070 3.712589 47 H 8.289505 8.732553 10.400818 8.605150 6.867500 48 H 7.044927 7.487002 8.529238 6.954271 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765451 0.000000 19 C 1.383641 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394161 4.197578 6.839904 4.125330 4.818374 22 C 6.637266 7.242005 1.368108 7.991680 8.513460 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897049 7.742084 1.474970 9.246089 9.113557 25 C 4.527226 4.172317 7.361983 5.128007 4.806495 26 C 9.113416 9.103344 2.508847 10.476026 10.470325 27 C 8.079065 7.506713 2.481873 9.378409 8.881025 28 C 10.306396 10.094895 3.779219 11.661064 11.474067 29 C 9.400935 8.676611 3.761309 10.682297 10.038907 30 C 10.435767 9.905001 4.267203 11.755369 11.279614 31 C 11.788900 11.129897 5.705713 13.093354 12.493631 32 H 2.764012 3.827943 4.316422 3.978459 4.790760 33 H 4.121786 4.472365 3.626698 5.449166 5.724483 34 H 2.942639 4.214242 4.642656 4.232654 5.214969 35 H 4.577618 3.786306 4.055878 5.598610 4.952829 36 H 3.417942 2.943267 5.331431 4.193469 3.797773 37 H 4.595760 4.579252 4.296002 5.552199 5.533379 38 H 3.969429 2.874381 4.901453 5.023335 4.187871 39 H 3.352740 1.083720 6.544930 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870265 3.398654 1.083160 42 H 3.323650 4.700009 7.061412 3.989027 5.211873 43 H 7.551037 8.276478 2.211949 8.896382 9.535872 44 H 5.402224 4.693561 8.106459 5.875229 5.211915 45 H 9.239835 9.497023 2.735934 10.604716 10.837894 46 H 7.305292 6.537635 2.666694 8.560525 7.901773 47 H 11.245076 11.129999 4.657202 12.608270 12.507579 48 H 9.738718 8.758982 4.631820 10.965078 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763855 8.815018 0.000000 24 C 7.894114 2.538499 9.762657 0.000000 25 C 2.088158 7.684534 5.228545 8.128352 0.000000 26 C 8.980156 3.028774 11.066726 1.400548 9.295125 27 C 8.047122 3.765213 9.704324 1.400289 7.931170 28 C 10.048214 4.410190 12.167560 2.421230 10.159240 29 C 9.221497 4.947465 10.938252 2.420434 8.923959 30 C 10.157361 5.207350 12.109940 2.792412 9.990696 31 C 11.415378 6.621857 13.386670 4.230939 11.103777 32 H 4.775939 4.234029 4.824290 5.696454 5.927205 33 H 3.249914 3.800406 6.104909 4.647136 3.886485 34 H 2.646205 4.410913 5.194185 5.927478 4.133393 35 H 6.317102 4.857267 5.723619 4.842776 6.503507 36 H 5.993543 5.800001 4.322651 6.365257 6.457589 37 H 6.880161 4.686017 5.939091 5.334303 7.534551 38 H 3.771898 5.611247 5.075616 5.596467 3.255609 39 H 4.695357 7.212735 3.374477 7.350495 4.263942 40 H 4.572075 8.505819 2.162048 9.972987 5.820624 41 H 5.659593 9.383922 2.139944 9.782482 5.328599 42 H 1.081186 6.830496 4.884094 8.231110 3.149098 43 H 7.528476 1.079716 9.783721 2.942526 8.467951 44 H 3.131976 8.537506 5.763333 8.743903 1.080287 45 H 9.133861 2.734621 11.312912 2.160691 9.671398 46 H 7.397560 4.023468 8.789952 2.144554 7.166067 47 H 10.926293 5.077216 13.163933 3.406425 11.098965 48 H 9.545786 5.889410 11.089644 3.405707 9.021083 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808788 6.143354 8.076543 7.522091 8.388422 33 H 5.755095 4.908986 6.846568 6.150364 7.016369 34 H 6.962580 6.385362 8.189949 7.704140 8.516618 35 H 6.162547 4.636121 7.099709 5.818040 6.952364 36 H 7.643229 6.328639 8.696032 7.561457 8.660591 37 H 6.466042 5.532129 7.557621 6.772079 7.691276 38 H 6.937006 5.226503 7.792199 6.311369 7.520290 39 H 8.741366 6.936233 9.624964 8.014137 9.302228 40 H 11.144702 10.212320 12.378226 11.543043 12.560937 41 H 11.163366 9.420702 12.093964 10.500022 11.792783 42 H 9.247496 8.547062 10.396231 9.777030 10.636744 43 H 2.923161 4.302687 4.254193 5.302096 5.282162 44 H 9.916639 8.402473 10.679134 9.284996 10.390076 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339943 3.341165 0.000000 34 H 9.893810 2.573860 1.783483 0.000000 35 H 8.200744 3.061796 4.238095 4.687726 0.000000 36 H 9.943486 2.509399 4.736689 4.532746 1.778524 37 H 9.003743 2.491904 4.900988 4.835081 1.775137 38 H 8.697817 4.037876 2.548376 3.499533 3.434277 39 H 10.458421 4.277048 4.511726 4.671532 3.439423 40 H 13.925419 4.518392 6.127529 4.698699 6.488546 41 H 12.943035 5.762694 6.580693 6.223681 5.501785 42 H 11.942066 4.683706 3.643011 2.539145 6.703816 43 H 6.625243 5.171892 4.617356 5.172911 5.919779 44 H 11.413967 6.866887 4.775142 5.184956 7.118375 45 H 4.588771 6.832734 5.972540 6.974467 6.619787 46 H 4.605526 5.574620 4.396568 5.879895 3.792324 47 H 2.671225 8.955797 7.747537 9.034608 8.115516 48 H 2.672553 8.056070 6.631159 8.241809 6.046538 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791465 0.000000 39 H 3.052541 4.605680 2.415216 0.000000 40 H 5.022560 6.229375 5.996727 4.954909 0.000000 41 H 4.444059 6.216180 4.751084 2.506493 4.295010 42 H 6.219115 6.998025 4.581581 5.354642 4.198492 43 H 6.846023 5.664850 6.588522 8.267678 9.343652 44 H 7.141376 8.294927 3.774565 4.628940 6.596017 45 H 7.947473 6.666653 7.464482 9.246993 11.185472 46 H 5.505052 4.936406 4.298976 5.911019 9.446100 47 H 9.679156 8.465132 8.829172 10.685874 13.288427 48 H 7.813053 7.194306 6.398695 7.991232 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138573 0.000000 43 H 10.425416 7.478789 0.000000 44 H 5.536354 4.164859 9.324056 0.000000 45 H 11.601778 9.278659 2.277382 10.372236 0.000000 46 H 8.396521 7.964840 4.766828 7.606800 4.292403 47 H 13.148087 11.227664 4.714408 11.628814 2.464819 48 H 10.444467 10.192775 6.321568 9.266629 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954526391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2824 2631. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000023 -0.000003099 -0.000001691 2 9 -0.000000001 -0.000002309 -0.000001109 3 9 0.000000154 0.000001178 -0.000001351 4 8 -0.000000090 0.000001405 0.000000358 5 7 -0.000000320 -0.000001114 0.000002195 6 7 0.000000041 -0.000000126 -0.000000975 7 7 -0.000000063 0.000000227 0.000003077 8 7 -0.000000445 -0.000001315 0.000003834 9 7 0.000000023 0.000002585 0.000001532 10 6 0.000000033 0.000000050 -0.000000234 11 6 0.000000098 -0.000000394 -0.000001673 12 6 -0.000000124 -0.000001294 0.000000922 13 6 0.000000065 0.000000342 -0.000000410 14 6 0.000000241 0.000000914 -0.000002748 15 6 -0.000000004 -0.000000994 -0.000001387 16 6 0.000000007 -0.000000804 -0.000000958 17 6 0.000000103 0.000001801 -0.000000354 18 6 0.000000035 -0.000001052 -0.000000779 19 6 0.000000086 -0.000000600 -0.000001226 20 6 0.000000158 0.000002123 -0.000000648 21 6 -0.000000234 -0.000001698 0.000002868 22 6 -0.000000059 -0.000002565 -0.000001113 23 6 0.000000064 0.000000879 -0.000001126 24 6 0.000000011 -0.000000311 -0.000000317 25 6 -0.000000116 0.000000122 0.000004247 26 6 -0.000000068 -0.000001059 -0.000000355 27 6 0.000000037 0.000001193 0.000000220 28 6 -0.000000024 -0.000000334 0.000000210 29 6 -0.000000023 0.000001949 0.000000623 30 6 -0.000000035 0.000001185 0.000000658 31 6 0.000000153 0.000001949 0.000001091 32 1 0.000000044 -0.000001295 -0.000002226 33 1 -0.000000142 -0.000001327 0.000001387 34 1 -0.000000160 -0.000002385 0.000000490 35 1 0.000000228 0.000001879 -0.000002243 36 1 0.000000261 0.000001422 -0.000003010 37 1 0.000000256 0.000000639 -0.000003864 38 1 -0.000000002 0.000001460 0.000001511 39 1 0.000000125 0.000002748 -0.000000018 40 1 0.000000018 -0.000001535 -0.000001593 41 1 0.000000186 0.000003262 -0.000000540 42 1 -0.000000269 -0.000002940 0.000002211 43 1 -0.000000103 -0.000003520 -0.000001029 44 1 -0.000000250 0.000000964 0.000004952 45 1 -0.000000056 -0.000002211 -0.000000781 46 1 0.000000078 0.000001785 0.000000217 47 1 -0.000000036 -0.000000906 0.000000087 48 1 0.000000095 0.000003125 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004952 RMS 0.000001450 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 0.000000044 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= 2.36D-11 DEPred=-2.79D-11 R=-8.47D-01 Trust test=-8.47D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00289 0.00321 0.00373 0.00601 0.00756 Eigenvalues --- 0.00886 0.01058 0.01332 0.01369 0.01490 Eigenvalues --- 0.01592 0.01806 0.01862 0.02091 0.02100 Eigenvalues --- 0.02149 0.02155 0.02183 0.02185 0.02188 Eigenvalues --- 0.02197 0.02209 0.02211 0.02218 0.02237 Eigenvalues --- 0.02250 0.02267 0.02273 0.02282 0.02301 Eigenvalues --- 0.02440 0.02486 0.02516 0.02781 0.04025 Eigenvalues --- 0.04430 0.04869 0.05070 0.05247 0.05540 Eigenvalues --- 0.05651 0.05757 0.05917 0.06600 0.06778 Eigenvalues --- 0.07313 0.08298 0.08365 0.09289 0.12644 Eigenvalues --- 0.14701 0.15256 0.15916 0.15991 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16028 0.16059 0.16216 0.16384 0.17023 Eigenvalues --- 0.17532 0.19340 0.20633 0.21961 0.22292 Eigenvalues --- 0.22586 0.22863 0.23468 0.24053 0.24087 Eigenvalues --- 0.24235 0.24549 0.24895 0.24993 0.25065 Eigenvalues --- 0.25118 0.25535 0.25915 0.26123 0.27426 Eigenvalues --- 0.28395 0.28492 0.29371 0.30197 0.31584 Eigenvalues --- 0.32615 0.33068 0.33726 0.34058 0.34479 Eigenvalues --- 0.34540 0.34579 0.34584 0.34892 0.35226 Eigenvalues --- 0.35449 0.35481 0.35519 0.35585 0.35608 Eigenvalues --- 0.35642 0.35716 0.35906 0.36126 0.36249 Eigenvalues --- 0.37072 0.39710 0.40815 0.41937 0.42728 Eigenvalues --- 0.43096 0.43980 0.44544 0.45818 0.46291 Eigenvalues --- 0.46605 0.46797 0.47426 0.47487 0.47677 Eigenvalues --- 0.48046 0.49331 0.49688 0.50969 0.52507 Eigenvalues --- 0.52976 0.53685 0.54928 0.56622 0.61176 Eigenvalues --- 0.64018 0.66916 1.30082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.36631101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89220792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12510 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95242 -0.00000 0.00000 -0.00002 -0.00002 -2.95244 D90 0.18960 -0.00000 0.00000 -0.00002 -0.00002 0.18958 D91 0.19925 -0.00000 0.00000 -0.00002 -0.00002 0.19923 D92 -2.94191 -0.00000 0.00000 -0.00002 -0.00002 -2.94193 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 -0.00000 0.00000 -0.00000 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0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-1.423461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575295 2.611113 2 9 0 -3.549007 -0.892832 1.752690 3 9 0 -6.948413 -0.977029 -1.461305 4 8 0 -0.786725 0.285408 -1.240541 5 7 0 -2.176562 2.001762 0.771932 6 7 0 1.562163 -1.048768 0.241947 7 7 0 -1.970170 2.735655 -0.340529 8 7 0 -3.793219 3.475032 0.761670 9 7 0 8.674529 0.822585 -1.718233 10 6 0 -1.503633 -0.190100 -0.129152 11 6 0 -0.871360 -1.552371 0.278031 12 6 0 -1.367112 0.826946 1.029326 13 6 0 -2.977650 -0.400933 -0.488533 14 6 0 -0.777688 -2.496326 -0.923295 15 6 0 0.491057 -1.368103 0.895009 16 6 0 -3.933641 -0.747353 0.463665 17 6 0 -3.427265 -0.257168 -1.801617 18 6 0 2.658341 -0.942796 1.073577 19 6 0 -5.271762 -0.946250 0.173261 20 6 0 -4.761818 -0.448905 -2.146716 21 6 0 -3.273790 2.445897 1.406094 22 6 0 2.401164 -1.189175 2.394515 23 6 0 -5.660476 -0.789924 -1.148795 24 6 0 3.961474 -0.574991 0.488684 25 6 0 -2.963000 3.608057 -0.300715 26 6 0 5.147295 -0.667945 1.228091 27 6 0 4.015764 -0.122076 -0.835223 28 6 0 6.361365 -0.307457 0.665602 29 6 0 5.226170 0.239332 -1.407608 30 6 0 6.402976 0.149111 -0.656876 31 6 0 7.661377 0.522266 -1.245557 32 1 0 -1.530179 -1.985198 1.038831 33 1 0 -0.318849 1.128046 1.100271 34 1 0 -1.690832 0.404722 1.980770 35 1 0 -0.106679 -2.071786 -1.670551 36 1 0 -1.762975 -2.646187 -1.370731 37 1 0 -0.385895 -3.465428 -0.607108 38 1 0 -1.007173 1.226928 -1.351390 39 1 0 -2.700800 0.003000 -2.562544 40 1 0 -5.980660 -1.210162 0.947710 41 1 0 -5.109352 -0.338284 -3.166627 42 1 0 -3.640997 1.995482 2.317822 43 1 0 3.078623 -1.157045 3.234636 44 1 0 -3.084604 4.365035 -1.061778 45 1 0 5.127631 -1.037510 2.247873 46 1 0 3.095185 -0.057212 -1.403553 47 1 0 7.278744 -0.382273 1.238562 48 1 0 5.267605 0.592433 -2.431929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542660 4.240033 6.293558 0.000000 5 N 4.969749 3.350249 6.052363 2.987903 0.000000 6 N 2.561670 5.332046 8.679638 3.081408 4.854347 7 N 5.886820 4.476630 6.310552 2.866055 1.348616 8 N 7.035503 4.485532 5.892174 4.818875 2.187283 9 N 9.349404 12.822043 15.728348 9.488524 11.195426 10 C 3.804286 2.866830 5.660345 1.405436 2.463543 11 C 2.836916 3.127204 6.347195 2.385510 3.818291 12 C 3.566924 2.870811 6.372479 2.404665 1.449709 13 C 4.982558 2.364634 4.128574 2.415933 2.829038 14 C 3.956144 4.172804 6.377740 2.799780 5.006339 15 C 1.746747 4.157357 7.813506 2.987876 4.299690 16 C 5.211776 1.353032 3.584286 3.724781 3.277193 17 C 6.212564 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244586 9.935618 4.328061 5.669012 19 C 6.519912 2.337806 2.341775 4.861211 4.316184 20 C 7.362226 4.107718 2.351574 4.142671 4.605195 21 C 5.809650 3.367935 5.782841 4.225859 1.342880 22 C 1.716806 5.992019 10.115678 5.054767 5.811233 23 C 7.466648 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622733 11.090073 5.126003 6.662985 25 C 7.005429 4.981754 6.184941 4.081597 2.085482 26 C 4.705202 8.715013 12.394940 6.497356 7.808604 27 C 4.970295 8.032255 11.015266 4.836758 6.740811 28 C 6.079880 9.986987 13.495268 7.421595 8.845338 29 C 6.288638 9.395372 12.235313 6.015392 7.915617 30 C 6.759822 10.292406 13.422924 7.214642 8.892822 31 C 8.194241 11.690368 14.688104 8.451424 10.151070 32 H 2.793709 2.403857 6.051805 3.302108 4.047827 33 H 3.273683 3.865685 7.412431 2.531472 2.079010 34 H 3.199771 2.277824 6.434227 3.347909 2.061010 35 H 4.393191 4.995811 6.931926 2.490730 5.181113 36 H 4.824823 4.002489 5.448216 3.092614 5.134733 37 H 3.899057 4.710857 7.070249 3.825006 5.915945 38 H 5.158970 4.537577 6.337810 0.973316 2.544864 39 H 6.411984 4.488120 4.496154 2.343315 3.922831 40 H 6.935422 2.581013 2.606578 5.831134 4.981818 41 H 8.315994 5.190557 2.588100 4.773248 5.439606 42 H 5.661347 2.944520 5.835805 4.871670 2.129410 43 H 2.453883 6.796429 11.073649 6.086773 6.607567 44 H 7.963905 5.981811 6.605019 4.685676 3.126034 45 H 4.432968 8.691961 12.632992 6.992765 8.047783 46 H 4.894650 7.403067 10.085794 3.900409 6.063285 47 H 6.784591 10.851967 14.493274 8.464251 9.762386 48 H 7.113972 9.871662 12.354611 6.178073 8.225969 6 7 8 9 10 6 N 0.000000 7 N 5.209464 0.000000 8 N 7.029580 2.255001 0.000000 9 N 7.611177 10.902638 12.985766 0.000000 10 C 3.205329 2.970249 4.412364 10.351120 0.000000 11 C 2.485347 4.469582 5.834890 10.037404 1.556069 12 C 3.566359 2.425563 3.601388 10.410747 1.547609 13 C 4.643619 3.297743 4.153464 11.780596 1.531774 14 C 2.987994 5.397708 6.898525 10.049452 2.544865 15 C 1.294501 4.942168 6.467516 8.865515 2.532862 16 C 5.508528 4.078394 4.235217 12.891522 2.562597 17 C 5.449511 3.635230 4.542431 12.150153 2.549901 18 C 1.380016 6.078964 7.825414 6.863329 4.397174 19 C 6.835039 4.972014 4.698941 14.184695 3.855128 20 C 6.786625 4.604023 4.979375 13.503173 3.841004 21 C 6.079010 2.198654 1.320684 12.456279 3.526885 22 C 2.314560 6.480225 7.924101 7.766401 4.755469 23 C 7.359869 5.167336 5.032531 14.436648 4.321897 24 C 2.458056 6.843418 8.752855 5.388561 5.513371 25 C 6.515949 1.322264 1.354851 12.049908 4.072490 26 C 3.737737 8.043840 9.864816 4.831551 6.804800 27 C 2.835350 6.651522 8.744682 4.834892 5.564792 28 C 4.874564 8.926775 10.836606 3.508616 7.905923 29 C 4.219619 7.691397 9.824708 3.511104 6.863608 30 C 5.067176 8.769256 10.818337 2.596150 7.931459 31 C 6.471571 9.923953 11.998148 1.157623 9.260196 32 H 3.327837 4.937882 5.917118 10.937143 2.141791 33 H 3.002241 2.717935 4.206452 9.429641 2.157013 34 H 3.964608 3.301471 3.915742 11.013534 2.200143 35 H 2.736648 5.324757 7.090378 9.246040 2.805019 36 H 4.026043 5.483472 6.792521 11.004300 2.764261 37 H 3.218084 6.405811 7.851967 10.085283 3.493645 38 H 3.784046 2.055592 4.157047 9.697083 1.936054 39 H 5.210013 3.597023 4.929379 11.436026 2.718803 40 H 7.577488 5.771747 5.174027 15.033757 4.716347 41 H 7.525442 5.224021 5.630729 13.908301 4.716929 42 H 6.375703 3.225888 2.152638 13.012978 3.915709 43 H 3.356719 7.309256 8.648347 7.730719 5.766032 44 H 7.252682 2.101676 2.149233 12.298662 4.911060 45 H 4.091018 8.444843 10.107096 5.636526 7.095211 46 H 2.457846 5.881151 8.038348 5.657044 4.773980 47 H 5.840955 9.887234 11.734333 3.484614 8.890316 48 H 4.855250 7.832799 10.030304 3.488475 7.194777 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530892 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879075 3.857660 2.487736 0.000000 16 C 3.171763 3.063570 1.393056 3.865566 4.488803 17 C 3.540499 3.665211 1.395354 3.578482 4.884590 18 C 3.669231 4.397523 5.873516 4.266994 2.215827 19 C 4.443186 4.373027 2.449141 4.878717 5.823141 20 C 4.715156 4.820692 2.436211 4.643488 6.139195 21 C 4.798994 2.529502 3.432456 6.006841 5.383482 22 C 3.914183 4.486466 6.153449 4.777196 2.434962 23 C 5.054977 5.078529 2.790127 5.177284 6.507902 24 C 4.935173 5.536384 7.009757 5.305174 3.583004 25 C 5.598206 3.471375 4.013413 6.513576 6.174336 26 C 6.157031 6.686681 8.308600 6.563296 4.720351 27 C 5.212394 5.775166 7.007553 5.349953 4.119447 28 C 7.349309 7.819752 9.410525 7.634253 5.969767 29 C 6.575063 7.053744 8.279934 6.615489 5.505196 30 C 7.528948 7.979788 9.398247 7.657105 6.297704 31 C 8.912521 9.315661 10.705806 8.968476 7.718096 32 H 1.095536 2.816884 2.633991 2.162737 2.118227 33 H 2.857618 1.092954 3.454171 4.176293 2.632270 34 H 2.720490 1.090097 2.898696 4.205176 3.013707 35 H 2.156734 4.157003 3.525818 1.090357 2.726638 36 H 2.170214 4.240240 2.700902 1.092451 3.442055 37 H 2.163085 4.697358 4.015269 1.092078 2.724733 38 H 3.224586 2.440768 2.697635 3.754803 3.745022 39 H 3.719529 3.919075 2.131040 3.554171 4.901281 40 H 5.164351 5.043936 3.425742 5.676776 6.473858 41 H 5.594663 5.741790 3.423487 5.334135 6.994426 42 H 4.941548 2.862910 3.749462 6.235360 5.514706 43 H 4.949763 5.344546 7.149275 5.826937 3.494838 44 H 6.458268 4.454276 4.801510 7.240118 7.034432 45 H 6.335081 6.866057 8.578387 6.859828 4.841213 46 H 4.560340 5.158752 6.150994 4.602072 3.712587 47 H 8.289507 8.732514 10.400809 8.605169 6.867501 48 H 7.044924 7.486973 8.529233 6.954278 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623022 6.765458 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394175 4.197562 6.839882 4.125340 4.818357 22 C 6.637254 7.242012 1.368108 7.991669 8.513465 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897037 7.742090 1.474970 9.246079 9.113564 25 C 4.527253 4.172315 7.361956 5.128035 4.806496 26 C 9.113400 9.103348 2.508847 10.476014 10.470330 27 C 8.079055 7.506720 2.481873 9.378403 8.881034 28 C 10.306379 10.094899 3.779218 11.661051 11.474073 29 C 9.400923 8.676618 3.761310 10.682291 10.038917 30 C 10.435753 9.905006 4.267204 11.755359 11.279622 31 C 11.788886 11.129901 5.705713 13.093345 12.493639 32 H 2.764003 3.827946 4.316422 3.978451 4.790762 33 H 4.121785 4.472362 3.626673 5.449165 5.724480 34 H 2.942632 4.214232 4.642640 4.232644 5.214957 35 H 4.577624 3.786331 4.055883 5.598621 4.952857 36 H 3.417948 2.943286 5.331437 4.193481 3.797796 37 H 4.595758 4.579270 4.296015 5.552201 5.533399 38 H 3.969436 2.874385 4.901444 5.023343 4.187877 39 H 3.352740 1.083720 6.544944 3.872409 2.150564 40 H 2.153782 3.871282 8.644053 1.082569 3.411827 41 H 3.837792 2.167775 8.870277 3.398654 1.083160 42 H 3.323656 4.699989 7.061394 3.989026 5.211849 43 H 7.551025 8.276485 2.211949 8.896369 9.535875 44 H 5.402254 4.693564 8.106431 5.875264 5.211924 45 H 9.239819 9.497028 2.735934 10.604703 10.837899 46 H 7.305285 6.537644 2.666695 8.560522 7.901785 47 H 11.245058 11.130003 4.657202 12.608257 12.507584 48 H 9.738708 8.758989 4.631821 10.965073 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763850 8.815014 0.000000 24 C 7.894077 2.538500 9.762656 0.000000 25 C 2.088158 7.684526 5.228561 8.128307 0.000000 26 C 8.980110 3.028773 11.066724 1.400548 9.295069 27 C 8.047085 3.765215 9.704327 1.400289 7.931124 28 C 10.048159 4.410189 12.167558 2.421230 10.159173 29 C 9.221451 4.947467 10.938254 2.420434 8.923901 30 C 10.157307 5.207351 12.109940 2.792412 9.990629 31 C 11.415318 6.621858 13.386671 4.230939 11.103702 32 H 4.775947 4.234027 4.824287 5.696455 5.927213 33 H 3.249913 3.800401 6.104906 4.647100 3.886482 34 H 2.646206 4.410909 5.194173 5.927455 4.133393 35 H 6.317103 4.857266 5.723640 4.842784 6.503509 36 H 5.993550 5.800001 4.322670 6.365265 6.457596 37 H 6.880166 4.686018 5.939103 5.334323 7.534555 38 H 3.771890 5.611249 5.075624 5.596449 3.255602 39 H 4.695333 7.212749 3.374477 7.350508 4.263924 40 H 4.572093 8.505801 2.162048 9.972972 5.820659 41 H 5.659570 9.383931 2.139944 9.782496 5.328592 42 H 1.081186 6.830492 4.884078 8.231078 3.149097 43 H 7.528473 1.079716 9.783715 2.942527 8.467945 44 H 3.131976 8.537497 5.763357 8.743855 1.080287 45 H 9.133816 2.734617 11.312908 2.160692 9.671344 46 H 7.397534 4.023471 8.789958 2.144554 7.166034 47 H 10.926233 5.077214 13.163930 3.406425 11.098892 48 H 9.545742 5.889412 11.089648 3.405707 9.021026 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790823 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143352 8.076545 7.522090 8.388424 33 H 5.755055 4.908953 6.846523 6.150326 7.016325 34 H 6.962551 6.385340 8.189917 7.704114 8.516587 35 H 6.162559 4.636127 7.099723 5.818048 6.952376 36 H 7.643243 6.328643 8.696046 7.561464 8.660603 37 H 6.466070 5.532146 7.557651 6.772099 7.691303 38 H 6.936984 5.226484 7.792173 6.311345 7.520263 39 H 8.741378 6.936246 9.624976 8.014149 9.302240 40 H 11.144684 10.212309 12.378209 11.543032 12.560922 41 H 11.163379 9.420718 12.093977 10.500038 11.792799 42 H 9.247456 8.547031 10.396183 9.776990 10.636697 43 H 2.923157 4.302691 4.254190 5.302099 5.282163 44 H 9.916579 8.402423 10.679062 9.284933 10.390002 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339897 3.341165 0.000000 34 H 9.893776 2.573865 1.783483 0.000000 35 H 8.200757 3.061796 4.238089 4.687726 0.000000 36 H 9.943499 2.509400 4.736685 4.532749 1.778524 37 H 9.003772 2.491902 4.900984 4.835083 1.775137 38 H 8.697788 4.037876 2.548374 3.499528 3.434278 39 H 10.458432 4.277054 4.511722 4.671522 3.439456 40 H 13.925405 4.518381 6.127527 4.698690 6.488554 41 H 12.943051 5.762698 6.580689 6.223667 5.501819 42 H 11.942014 4.683715 3.643013 2.539147 6.703819 43 H 6.625244 5.171890 4.617356 5.172910 5.919777 44 H 11.413884 6.866896 4.775139 5.184956 7.118378 45 H 4.588771 6.832739 5.972501 6.974440 6.619801 46 H 4.605526 5.574617 4.396544 5.879879 3.792325 47 H 2.671226 8.955801 7.747490 9.034573 8.115532 48 H 2.672554 8.056068 6.631123 8.241784 6.046544 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791466 0.000000 39 H 3.052561 4.605704 2.415215 0.000000 40 H 5.022569 6.229372 5.996735 4.954909 0.000000 41 H 4.444085 6.216205 4.751089 2.506494 4.295011 42 H 6.219122 6.998031 4.581574 5.354618 4.198498 43 H 6.846022 5.664849 6.588527 8.267692 9.343631 44 H 7.141385 8.294932 3.774561 4.628925 6.596059 45 H 7.947489 6.666683 7.464462 9.247005 11.185453 46 H 5.505051 4.936413 4.298962 5.911034 9.446093 47 H 9.679173 8.465165 8.829145 10.685885 13.288407 48 H 7.813057 7.194322 6.398672 7.991244 11.882541 41 42 43 44 45 41 H 0.000000 42 H 6.138543 0.000000 43 H 10.425424 7.478788 0.000000 44 H 5.536353 4.164859 9.324050 0.000000 45 H 11.601790 9.278619 2.277372 10.372178 0.000000 46 H 8.396538 7.964818 4.766834 7.606764 4.292404 47 H 13.148100 11.227611 4.714403 11.628735 2.464818 48 H 10.444485 10.192737 6.321573 9.266566 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620366 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959198006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000143 -0.000002861 -0.000001623 2 9 -0.000000121 -0.000002223 -0.000001102 3 9 0.000000244 0.000001141 -0.000001352 4 8 0.000000073 0.000001274 0.000000563 5 7 0.000000151 -0.000000852 0.000002671 6 7 0.000000164 -0.000000176 -0.000001306 7 7 -0.000000289 0.000000357 0.000003129 8 7 -0.000000179 -0.000001323 0.000004044 9 7 0.000000179 0.000002546 0.000001468 10 6 0.000000006 -0.000000031 -0.000000432 11 6 0.000000138 -0.000000529 -0.000001755 12 6 -0.000000189 -0.000001327 0.000001117 13 6 0.000000165 0.000000345 -0.000000494 14 6 0.000000271 0.000001079 -0.000002734 15 6 -0.000000369 -0.000000965 -0.000001233 16 6 -0.000000122 -0.000000925 -0.000001040 17 6 0.000000178 0.000001811 -0.000000100 18 6 0.000000198 -0.000001055 -0.000000676 19 6 0.000000298 -0.000000544 -0.000001033 20 6 0.000000122 0.000002052 -0.000000602 21 6 -0.000000619 -0.000001858 0.000002696 22 6 -0.000000238 -0.000002587 -0.000001123 23 6 -0.000000088 0.000000912 -0.000001303 24 6 -0.000000042 -0.000000295 -0.000000409 25 6 -0.000000352 0.000000218 0.000003817 26 6 -0.000000146 -0.000001053 -0.000000273 27 6 0.000000128 0.000001120 0.000000319 28 6 0.000000242 -0.000000261 -0.000000165 29 6 0.000000201 0.000002035 0.000000684 30 6 0.000000032 0.000001144 0.000000705 31 6 -0.000000327 0.000001884 0.000001296 32 1 0.000000119 -0.000001299 -0.000002297 33 1 -0.000000161 -0.000001305 0.000001385 34 1 -0.000000102 -0.000002422 0.000000487 35 1 0.000000191 0.000001869 -0.000002258 36 1 0.000000233 0.000001457 -0.000003030 37 1 0.000000252 0.000000619 -0.000003844 38 1 -0.000000041 0.000001449 0.000001404 39 1 0.000000100 0.000002669 -0.000000074 40 1 -0.000000038 -0.000001522 -0.000001658 41 1 0.000000183 0.000003218 -0.000000536 42 1 -0.000000148 -0.000002999 0.000002178 43 1 -0.000000168 -0.000003558 -0.000001046 44 1 -0.000000207 0.000000958 0.000004918 45 1 -0.000000064 -0.000002205 -0.000000841 46 1 -0.000000002 0.000001846 0.000000265 47 1 -0.000000104 -0.000000937 0.000000008 48 1 0.000000103 0.000003105 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001452 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 0.000000088 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= -6.46D-11 DEPred=-1.42D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00293 0.00360 0.00436 0.00589 0.00763 Eigenvalues --- 0.00874 0.01052 0.01345 0.01371 0.01499 Eigenvalues --- 0.01595 0.01814 0.01866 0.02095 0.02105 Eigenvalues --- 0.02149 0.02155 0.02181 0.02187 0.02188 Eigenvalues --- 0.02206 0.02210 0.02211 0.02221 0.02239 Eigenvalues --- 0.02250 0.02267 0.02275 0.02282 0.02301 Eigenvalues --- 0.02449 0.02487 0.02513 0.02793 0.04021 Eigenvalues --- 0.04426 0.04874 0.05048 0.05244 0.05539 Eigenvalues --- 0.05650 0.05757 0.05915 0.06581 0.06682 Eigenvalues --- 0.07326 0.08272 0.08333 0.09278 0.12646 Eigenvalues --- 0.14695 0.15252 0.15920 0.15992 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16029 0.16062 0.16206 0.16384 0.17019 Eigenvalues --- 0.17546 0.19277 0.20611 0.21956 0.22283 Eigenvalues --- 0.22586 0.22848 0.23458 0.24055 0.24102 Eigenvalues --- 0.24249 0.24539 0.24901 0.24998 0.25062 Eigenvalues --- 0.25104 0.25540 0.25899 0.26132 0.27414 Eigenvalues --- 0.28339 0.28487 0.29389 0.30243 0.31585 Eigenvalues --- 0.32484 0.33123 0.33759 0.34079 0.34477 Eigenvalues --- 0.34527 0.34576 0.34581 0.34894 0.35205 Eigenvalues --- 0.35444 0.35480 0.35522 0.35593 0.35604 Eigenvalues --- 0.35635 0.35714 0.35908 0.36121 0.36264 Eigenvalues --- 0.37099 0.39722 0.40842 0.41932 0.42727 Eigenvalues --- 0.43093 0.43977 0.44521 0.45813 0.46242 Eigenvalues --- 0.46609 0.46799 0.47444 0.47479 0.47687 Eigenvalues --- 0.48045 0.49351 0.49658 0.50898 0.52356 Eigenvalues --- 0.52911 0.53704 0.54967 0.56628 0.61166 Eigenvalues --- 0.64147 0.66999 1.30069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.22338023D-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= 2.92704399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 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2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00001 -0.00001 -3.13251 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32432 0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02914 -0.00000 0.00000 -0.00001 -0.00001 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02244 -0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05204 0.00000 0.00000 0.00000 0.00000 1.05204 D12 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D13 1.96213 -0.00000 0.00000 -0.00001 -0.00001 1.96212 D14 -2.24657 -0.00000 0.00000 -0.00001 -0.00001 -2.24659 D15 -0.17486 -0.00000 0.00000 -0.00001 -0.00001 -0.17487 D16 -0.02135 -0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12767 0.00000 0.00000 0.00001 0.00001 0.12768 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00001 0.00001 3.13472 D22 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24125 -0.00000 0.00000 -0.00001 -0.00001 1.24124 D32 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00001 -0.00001 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18726 -0.00000 0.00000 -0.00001 -0.00001 1.18725 D37 -2.94811 -0.00000 0.00000 -0.00001 -0.00001 -2.94812 D38 -0.89747 -0.00000 0.00000 -0.00001 -0.00001 -0.89748 D39 1.29233 0.00000 0.00000 0.00001 0.00001 1.29234 D40 -0.78825 0.00000 0.00000 0.00001 0.00001 -0.78825 D41 -2.89775 0.00000 0.00000 0.00001 0.00001 -2.89774 D42 -2.94359 0.00000 0.00000 0.00001 0.00001 -2.94358 D43 1.25901 0.00000 0.00000 0.00001 0.00001 1.25901 D44 -0.85049 0.00000 0.00000 0.00001 0.00001 -0.85048 D45 -0.83229 0.00000 0.00000 0.00001 0.00001 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00001 0.00001 -2.91288 D47 1.26080 -0.00000 0.00000 0.00001 0.00001 1.26081 D48 -3.03431 -0.00000 0.00000 0.00001 0.00001 -3.03430 D49 0.11119 0.00000 0.00000 0.00001 0.00001 0.11121 D50 1.19179 0.00000 0.00000 0.00001 0.00001 1.19180 D51 -1.94589 0.00000 0.00000 0.00001 0.00001 -1.94587 D52 -0.92687 0.00000 0.00000 0.00001 0.00001 -0.92686 D53 2.21863 0.00000 0.00000 0.00001 0.00001 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 0.00000 0.00000 -0.00001 -0.00001 1.86289 D64 -1.27582 -0.00000 0.00000 -0.00002 -0.00002 -1.27584 D65 -2.26157 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-0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95244 0.00000 0.00000 0.00002 0.00002 -2.95242 D90 0.18958 0.00000 0.00000 0.00002 0.00002 0.18960 D91 0.19923 0.00000 0.00000 0.00002 0.00002 0.19925 D92 -2.94193 0.00000 0.00000 0.00001 0.00001 -2.94192 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 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 0.000037 0.000004 NO Predicted change in Energy=-2.491082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742431 -1.575240 2.611125 2 9 0 -3.549024 -0.892818 1.752684 3 9 0 -6.948391 -0.977068 -1.461350 4 8 0 -0.786722 0.285445 -1.240520 5 7 0 -2.176599 2.001771 0.771958 6 7 0 1.562172 -1.048747 0.241951 7 7 0 -1.970218 2.735671 -0.340501 8 7 0 -3.793289 3.475004 0.761693 9 7 0 8.674556 0.822493 -1.718266 10 6 0 -1.503635 -0.190076 -0.129140 11 6 0 -0.871352 -1.552343 0.278041 12 6 0 -1.367131 0.826965 1.029347 13 6 0 -2.977646 -0.400923 -0.488534 14 6 0 -0.777674 -2.496295 -0.923286 15 6 0 0.491064 -1.368068 0.895018 16 6 0 -3.933645 -0.747349 0.463654 17 6 0 -3.427247 -0.257170 -1.801624 18 6 0 2.658351 -0.942773 1.073579 19 6 0 -5.271760 -0.946261 0.173236 20 6 0 -4.761794 -0.448924 -2.146738 21 6 0 -3.273841 2.445878 1.406115 22 6 0 2.401173 -1.189134 2.394521 23 6 0 -5.660460 -0.789947 -1.148826 24 6 0 3.961488 -0.574989 0.488681 25 6 0 -2.963067 3.608050 -0.300688 26 6 0 5.147311 -0.667965 1.228081 27 6 0 4.015778 -0.122075 -0.835227 28 6 0 6.361385 -0.307500 0.665584 29 6 0 5.226187 0.239312 -1.407618 30 6 0 6.402997 0.149067 -0.656894 31 6 0 7.661401 0.522197 -1.245583 32 1 0 -1.530168 -1.985176 1.038840 33 1 0 -0.318873 1.128080 1.100296 34 1 0 -1.690847 0.404731 1.980787 35 1 0 -0.106668 -2.071750 -1.670542 36 1 0 -1.762961 -2.646162 -1.370723 37 1 0 -0.385875 -3.465395 -0.607101 38 1 0 -1.007186 1.226961 -1.351370 39 1 0 -2.700777 0.003001 -2.562545 40 1 0 -5.980664 -1.210177 0.947677 41 1 0 -5.109317 -0.338313 -3.166654 42 1 0 -3.641042 1.995450 2.317840 43 1 0 3.078633 -1.157000 3.234641 44 1 0 -3.084685 4.365028 -1.061749 45 1 0 5.127646 -1.037531 2.247862 46 1 0 3.095196 -0.057194 -1.403550 47 1 0 7.278766 -0.382335 1.238538 48 1 0 5.267624 0.592411 -2.431940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969736 3.350227 6.052367 2.987908 0.000000 6 N 2.561670 5.332068 8.679634 3.081411 4.854376 7 N 5.886808 4.476605 6.310543 2.866061 1.348617 8 N 7.035490 4.485487 5.892158 4.818878 2.187283 9 N 9.349404 12.822078 15.728347 9.488543 11.195511 10 C 3.804279 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127215 6.347190 2.385509 3.818291 12 C 3.566912 2.870806 6.372485 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172809 6.377720 2.799785 5.006340 15 C 1.746748 4.157375 7.813504 2.987870 4.299696 16 C 5.211786 1.353031 3.584286 3.724781 3.277183 17 C 6.212558 3.612753 3.610054 2.753478 3.645581 18 C 2.536693 6.244612 9.935619 4.328060 5.669043 19 C 6.519924 2.337805 2.341775 4.861211 4.316177 20 C 7.362223 4.107718 2.351574 4.142671 4.605206 21 C 5.809636 3.367897 5.782840 4.225862 1.342880 22 C 1.716806 5.992045 10.115684 5.054758 5.811246 23 C 7.466654 3.589917 1.338451 4.991813 4.860081 24 C 3.983416 7.622762 11.090074 5.126010 6.663035 25 C 7.005417 4.981717 6.184921 4.081601 2.085482 26 C 4.705203 8.715045 12.394942 6.497363 7.808661 27 C 4.970295 8.032282 11.015264 4.836770 6.740867 28 C 6.079880 9.987021 13.495270 7.421607 8.845406 29 C 6.288638 9.395401 12.235311 6.015408 7.915684 30 C 6.759822 10.292439 13.422924 7.214657 8.892895 31 C 8.194241 11.690402 14.688103 8.451441 10.151150 32 H 2.793713 2.403872 6.051807 3.302107 4.047820 33 H 3.273669 3.865684 7.412434 2.531468 2.079011 34 H 3.199758 2.277825 6.434240 3.347908 2.061009 35 H 4.393195 4.995815 6.931902 2.490735 5.181118 36 H 4.824829 4.002488 5.448190 3.092623 5.134730 37 H 3.899069 4.710865 7.070228 3.825010 5.915945 38 H 5.158959 4.537572 6.337804 0.973316 2.544873 39 H 6.411972 4.488120 4.496153 2.343316 3.922850 40 H 6.935441 2.581013 2.606577 5.831134 4.981808 41 H 8.315988 5.190557 2.588100 4.773248 5.439622 42 H 5.661332 2.944480 5.835812 4.871671 2.129410 43 H 2.453882 6.796457 11.073659 6.086763 6.607579 44 H 7.963894 5.981772 6.604991 4.685679 3.126034 45 H 4.432968 8.691993 12.632995 6.992769 8.047834 46 H 4.894649 7.403090 10.085790 3.900419 6.063332 47 H 6.784592 10.852003 14.493277 8.464263 9.762457 48 H 7.113971 9.871690 12.354608 6.178092 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209496 0.000000 8 N 7.029610 2.255001 0.000000 9 N 7.611176 10.902738 12.985883 0.000000 10 C 3.205338 2.970247 4.412358 10.351144 0.000000 11 C 2.485347 4.469582 5.834882 10.037402 1.556069 12 C 3.566385 2.425563 3.601387 10.410806 1.547609 13 C 4.643623 3.297734 4.153450 11.780611 1.531774 14 C 2.987985 5.397710 6.898514 10.049428 2.544865 15 C 1.294501 4.942175 6.467519 8.865514 2.532862 16 C 5.508538 4.078375 4.235185 12.891544 2.562598 17 C 5.449504 3.635233 4.542433 12.150155 2.549900 18 C 1.380016 6.078998 7.825451 6.863329 4.397182 19 C 6.835046 4.971995 4.698908 14.184710 3.855129 20 C 6.786616 4.604024 4.979375 13.503169 3.841003 21 C 6.079038 2.198654 1.320684 12.456377 3.526881 22 C 2.314560 6.480239 7.924119 7.766401 4.755471 23 C 7.359867 5.167326 5.032515 14.436651 4.321898 24 C 2.458056 6.843474 8.752916 5.388560 5.513386 25 C 6.515981 1.322263 1.354851 12.050026 4.072485 26 C 3.737736 8.043905 9.864889 4.831550 6.804815 27 C 2.835351 6.651587 8.744750 4.834892 5.564809 28 C 4.874563 8.926853 10.836696 3.508616 7.905942 29 C 4.219619 7.691476 9.824793 3.511103 6.863628 30 C 5.067176 8.769341 10.818432 2.596150 7.931479 31 C 6.471570 9.924047 11.998256 1.157623 9.260219 32 H 3.327836 4.937876 5.917101 10.937140 2.141790 33 H 3.002276 2.717937 4.206455 9.429710 2.157013 34 H 3.964628 3.301471 3.915741 11.013587 2.200144 35 H 2.736639 5.324765 7.090375 9.246016 2.805020 36 H 4.026035 5.483470 6.792503 11.004277 2.764261 37 H 3.218068 6.405813 7.851955 10.085241 3.493645 38 H 3.784061 2.055601 4.157054 9.697130 1.936053 39 H 5.210000 3.597038 4.929395 11.436021 2.718803 40 H 7.577499 5.771725 5.173985 15.033778 4.716348 41 H 7.525428 5.224028 5.630739 13.908287 4.716928 42 H 6.375726 3.225888 2.152638 13.013068 3.915704 43 H 3.356720 7.309270 8.648367 7.730720 5.766033 44 H 7.252715 2.101676 2.149233 12.298793 4.911054 45 H 4.091016 8.444900 10.107163 5.636526 7.095224 46 H 2.457848 5.881206 8.038403 5.657044 4.773995 47 H 5.840953 9.887316 11.734429 3.484613 8.890335 48 H 4.855252 7.832881 10.030392 3.488474 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899268 3.069116 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865562 4.488810 17 C 3.540491 3.665218 1.395353 3.578463 4.884582 18 C 3.669231 4.397549 5.873522 4.266986 2.215827 19 C 4.443187 4.373029 2.449141 4.878706 5.823147 20 C 4.715148 4.820699 2.436212 4.643466 6.139188 21 C 4.798987 2.529501 3.432448 6.006832 5.383485 22 C 3.914183 4.486476 6.153452 4.777194 2.434962 23 C 5.054973 5.078534 2.790128 5.177267 6.507901 24 C 4.935173 5.536423 7.009767 5.305160 3.583005 25 C 5.598201 3.471375 4.013398 6.513571 6.174341 26 C 6.157029 6.686723 8.308611 6.563279 4.720351 27 C 5.212396 5.775208 7.007563 5.349940 4.119448 28 C 7.349307 7.819802 9.410538 7.634232 5.969766 29 C 6.575063 7.053792 8.279946 6.615472 5.505197 30 C 7.528947 7.979840 9.398260 7.657084 6.297704 31 C 8.912520 9.315717 10.705821 8.968453 7.718095 32 H 1.095536 2.816879 2.633993 2.162737 2.118227 33 H 2.857622 1.092954 3.454172 4.176299 2.632279 34 H 2.720488 1.090097 2.898702 4.205173 3.013710 35 H 2.156734 4.157008 3.525808 1.090357 2.726638 36 H 2.170214 4.240239 2.700892 1.092451 3.442054 37 H 2.163084 4.697359 4.015262 1.092078 2.724733 38 H 3.224587 2.440773 2.697629 3.754806 3.745022 39 H 3.719518 3.919083 2.131040 3.554149 4.901267 40 H 5.164355 5.043937 3.425743 5.676769 6.473869 41 H 5.594652 5.741798 3.423487 5.334108 6.994415 42 H 4.941538 2.862908 3.749457 6.235347 5.514706 43 H 4.949764 5.344554 7.149280 5.826935 3.494838 44 H 6.458263 4.454275 4.801492 7.240112 7.034437 45 H 6.335077 6.866094 8.578397 6.859809 4.841211 46 H 4.560343 5.158788 6.151002 4.602064 3.712588 47 H 8.289505 8.732565 10.400822 8.605146 6.867500 48 H 7.044926 7.487022 8.529245 6.954263 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623036 6.765453 0.000000 19 C 1.383640 2.788753 7.981058 0.000000 20 C 2.754820 1.391721 8.103880 2.426868 0.000000 21 C 3.394153 4.197570 6.839915 4.125322 4.818365 22 C 6.637269 7.242007 1.368108 7.991683 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897053 7.742087 1.474970 9.246092 9.113559 25 C 4.527223 4.172313 7.361994 5.128003 4.806491 26 C 9.113419 9.103346 2.508847 10.476029 10.470327 27 C 8.079071 7.506717 2.481873 9.378414 8.881028 28 C 10.306400 10.094898 3.779219 11.661067 11.474069 29 C 9.400941 8.676616 3.761310 10.682302 10.038911 30 C 10.435773 9.905005 4.267203 11.755373 11.279617 31 C 11.788907 11.129902 5.705713 13.093360 12.493635 32 H 2.764011 3.827943 4.316422 3.978458 4.790760 33 H 4.121786 4.472364 3.626708 5.449167 5.724483 34 H 2.942639 4.214241 4.642662 4.232654 5.214969 35 H 4.577617 3.786308 4.055875 5.598608 4.952830 36 H 3.417937 2.943264 5.331430 4.193464 3.797769 37 H 4.595755 4.579251 4.296001 5.552192 5.533376 38 H 3.969430 2.874381 4.901458 5.023336 4.187873 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644070 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323638 4.699998 7.061423 3.989014 5.211861 43 H 7.551041 8.276481 2.211949 8.896386 9.535874 44 H 5.402221 4.693557 8.106469 5.875226 5.211912 45 H 9.239837 9.497025 2.735934 10.604718 10.837896 46 H 7.305298 6.537639 2.666694 8.560529 7.901777 47 H 11.245080 11.130003 4.657202 12.608274 12.507581 48 H 9.738725 8.758988 4.631820 10.965084 10.087365 21 22 23 24 25 21 C 0.000000 22 C 6.811464 0.000000 23 C 4.763847 8.815020 0.000000 24 C 7.894131 2.538500 9.762659 0.000000 25 C 2.088158 7.684543 5.228541 8.128369 0.000000 26 C 8.980173 3.028774 11.066729 1.400548 9.295143 27 C 8.047145 3.765213 9.704328 1.400289 7.931195 28 C 10.048237 4.410190 12.167563 2.421230 10.159263 29 C 9.221524 4.947466 10.938256 2.420434 8.923990 30 C 10.157388 5.207351 12.109943 2.792412 9.990726 31 C 11.415409 6.621858 13.386674 4.230939 11.103812 32 H 4.775932 4.234028 4.824289 5.696454 5.927201 33 H 3.249916 3.800414 6.104910 4.647150 3.886486 34 H 2.646205 4.410919 5.194185 5.927488 4.133392 35 H 6.317101 4.857264 5.723618 4.842771 6.503510 36 H 5.993535 5.800000 4.322646 6.365254 6.457584 37 H 6.880155 4.686015 5.939085 5.334300 7.534550 38 H 3.771897 5.611250 5.075618 5.596475 3.255609 39 H 4.695350 7.212737 3.374476 7.350498 4.263938 40 H 4.572067 8.505821 2.162048 9.972990 5.820621 41 H 5.659586 9.383923 2.139944 9.782483 5.328595 42 H 1.081186 6.830506 4.884082 8.231126 3.149098 43 H 7.528490 1.079716 9.783724 2.942527 8.467963 44 H 3.131976 8.537514 5.763330 8.743921 1.080287 45 H 9.133874 2.734620 11.312913 2.160691 9.671410 46 H 7.397582 4.023469 8.789956 2.144554 7.166092 47 H 10.926316 5.077217 13.163936 3.406425 11.098988 48 H 9.545817 5.889411 11.089649 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808787 6.143353 8.076542 7.522090 8.388421 33 H 5.755109 4.909006 6.846584 6.150385 7.016389 34 H 6.962589 6.385376 8.189962 7.704156 8.516632 35 H 6.162542 4.636113 7.099703 5.818031 6.952356 36 H 7.643226 6.328633 8.696027 7.561449 8.660584 37 H 6.466039 5.532123 7.557616 6.772070 7.691268 38 H 6.937013 5.226516 7.792209 6.311384 7.520303 39 H 8.741368 6.936237 9.624968 8.014141 9.302232 40 H 11.144706 10.212324 12.378231 11.543048 12.560942 41 H 11.163368 9.420704 12.093966 10.500024 11.792786 42 H 9.247513 8.547083 10.396253 9.777056 10.636770 43 H 2.923160 4.302689 4.254194 5.302098 5.282163 44 H 9.916657 8.402498 10.679159 9.285029 10.390107 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339965 3.341164 0.000000 34 H 9.893826 2.573856 1.783483 0.000000 35 H 8.200735 3.061796 4.238099 4.687727 0.000000 36 H 9.943478 2.509400 4.736689 4.532744 1.778523 37 H 9.003733 2.491902 4.900991 4.835079 1.775137 38 H 8.697832 4.037875 2.548375 3.499532 3.434282 39 H 10.458426 4.277048 4.511725 4.671532 3.439427 40 H 13.925425 4.518390 6.127530 4.698700 6.488544 41 H 12.943038 5.762694 6.580693 6.223680 5.501786 42 H 11.942096 4.683697 3.643014 2.539144 6.703812 43 H 6.625245 5.171892 4.617366 5.172919 5.919775 44 H 11.414004 6.866883 4.775142 5.184956 7.118379 45 H 4.588771 6.832734 5.972550 6.974474 6.619784 46 H 4.605526 5.574619 4.396588 5.879908 3.792316 47 H 2.671225 8.955796 7.747553 9.034620 8.115510 48 H 2.672553 8.056069 6.631182 8.241826 6.046528 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946220 4.791469 0.000000 39 H 3.052540 4.605681 2.415216 0.000000 40 H 5.022554 6.229367 5.996728 4.954909 0.000000 41 H 4.444056 6.216177 4.751086 2.506493 4.295010 42 H 6.219103 6.998016 4.581580 5.354634 4.198479 43 H 6.846021 5.664847 6.588527 8.267681 9.343656 44 H 7.141373 8.294927 3.774566 4.628936 6.596015 45 H 7.947472 6.666652 7.464487 9.246995 11.185475 46 H 5.505045 4.936398 4.298990 5.911023 9.446104 47 H 9.679151 8.465126 8.829182 10.685877 13.288431 48 H 7.813044 7.194295 6.398713 7.991237 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138563 0.000000 43 H 10.425418 7.478803 0.000000 44 H 5.536351 4.164859 9.324068 0.000000 45 H 11.601780 9.278672 2.277380 10.372249 0.000000 46 H 8.396523 7.964860 4.766830 7.606826 4.292403 47 H 13.148089 11.227687 4.714408 11.628838 2.464819 48 H 10.444470 10.192804 6.321571 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620361 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950250936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2619 2183. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2276 86. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000062 -0.000003062 -0.000001631 2 9 -0.000000016 -0.000002299 -0.000001139 3 9 0.000000096 0.000001198 -0.000001369 4 8 0.000000025 0.000001404 0.000000407 5 7 -0.000000022 -0.000001130 0.000002063 6 7 -0.000000007 -0.000000161 -0.000000877 7 7 -0.000000342 0.000000128 0.000003223 8 7 -0.000000421 -0.000000960 0.000003724 9 7 -0.000000010 0.000002622 0.000001588 10 6 -0.000000038 0.000000053 -0.000000073 11 6 0.000000062 -0.000000236 -0.000001696 12 6 -0.000000210 -0.000001300 0.000000911 13 6 0.000000017 0.000000355 -0.000000413 14 6 0.000000270 0.000000945 -0.000002739 15 6 0.000000304 -0.000001126 -0.000001534 16 6 0.000000007 -0.000000802 -0.000000858 17 6 0.000000085 0.000001776 -0.000000467 18 6 -0.000000101 -0.000001104 -0.000000896 19 6 0.000000014 -0.000000598 -0.000001314 20 6 0.000000097 0.000002123 -0.000000668 21 6 -0.000000120 -0.000001922 0.000002833 22 6 0.000000002 -0.000002599 -0.000001138 23 6 0.000000194 0.000000851 -0.000001041 24 6 -0.000000014 -0.000000304 -0.000000300 25 6 -0.000000103 0.000000081 0.000004157 26 6 -0.000000017 -0.000001081 -0.000000384 27 6 -0.000000005 0.000001196 0.000000206 28 6 -0.000000091 -0.000000335 0.000000202 29 6 0.000000024 0.000001934 0.000000636 30 6 0.000000048 0.000001203 0.000000676 31 6 0.000000104 0.000001906 0.000001041 32 1 0.000000025 -0.000001344 -0.000002195 33 1 -0.000000180 -0.000001315 0.000001369 34 1 -0.000000126 -0.000002423 0.000000521 35 1 0.000000246 0.000001896 -0.000002259 36 1 0.000000247 0.000001413 -0.000002986 37 1 0.000000279 0.000000672 -0.000003874 38 1 -0.000000017 0.000001428 0.000001500 39 1 0.000000142 0.000002741 -0.000000019 40 1 0.000000038 -0.000001520 -0.000001572 41 1 0.000000203 0.000003259 -0.000000531 42 1 -0.000000317 -0.000002935 0.000002321 43 1 -0.000000113 -0.000003459 -0.000001001 44 1 -0.000000278 0.000000984 0.000004987 45 1 -0.000000052 -0.000002185 -0.000000780 46 1 0.000000106 0.000001778 0.000000220 47 1 -0.000000045 -0.000000891 0.000000105 48 1 0.000000074 0.000003141 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000068 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= 2.41D-11 DEPred=-2.49D-11 R=-9.68D-01 Trust test=-9.68D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00261 0.00300 0.00382 0.00624 0.00758 Eigenvalues --- 0.00891 0.01047 0.01342 0.01398 0.01493 Eigenvalues --- 0.01592 0.01810 0.01897 0.02095 0.02104 Eigenvalues --- 0.02149 0.02155 0.02183 0.02188 0.02191 Eigenvalues --- 0.02201 0.02210 0.02213 0.02221 0.02238 Eigenvalues --- 0.02250 0.02268 0.02275 0.02282 0.02307 Eigenvalues --- 0.02486 0.02493 0.02549 0.02792 0.04019 Eigenvalues --- 0.04496 0.04871 0.05116 0.05264 0.05541 Eigenvalues --- 0.05650 0.05758 0.05925 0.06664 0.06772 Eigenvalues --- 0.07402 0.08305 0.08383 0.09287 0.12649 Eigenvalues --- 0.14709 0.15324 0.15922 0.15993 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16060 0.16218 0.16415 0.17050 Eigenvalues --- 0.17511 0.19449 0.20608 0.21961 0.22293 Eigenvalues --- 0.22598 0.22912 0.23466 0.24049 0.24065 Eigenvalues --- 0.24218 0.24551 0.24900 0.24996 0.25081 Eigenvalues --- 0.25150 0.25567 0.25916 0.26147 0.27437 Eigenvalues --- 0.28437 0.28559 0.29388 0.30233 0.31585 Eigenvalues --- 0.32542 0.33142 0.33749 0.34078 0.34480 Eigenvalues --- 0.34539 0.34576 0.34585 0.34886 0.35226 Eigenvalues --- 0.35452 0.35481 0.35521 0.35595 0.35607 Eigenvalues --- 0.35652 0.35719 0.35910 0.36123 0.36250 Eigenvalues --- 0.37139 0.39715 0.40814 0.41944 0.42723 Eigenvalues --- 0.43095 0.43986 0.44585 0.45810 0.46257 Eigenvalues --- 0.46611 0.46802 0.47421 0.47486 0.47688 Eigenvalues --- 0.48040 0.49354 0.49671 0.51002 0.52665 Eigenvalues --- 0.53076 0.53705 0.55026 0.56621 0.61188 Eigenvalues --- 0.64068 0.66932 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.15194291D-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= 2.61030619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20664 -0.00000 0.00000 0.00000 0.00000 2.20664 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12457 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 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D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.659710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742417 -1.575318 2.611103 2 9 0 -3.549005 -0.892819 1.752691 3 9 0 -6.948420 -0.977022 -1.461294 4 8 0 -0.786729 0.285398 -1.240553 5 7 0 -2.176549 2.001758 0.771929 6 7 0 1.562159 -1.048776 0.241941 7 7 0 -1.970167 2.735646 -0.340538 8 7 0 -3.793183 3.475054 0.761696 9 7 0 8.674521 0.822616 -1.718216 10 6 0 -1.503634 -0.190107 -0.129161 11 6 0 -0.871364 -1.552379 0.278020 12 6 0 -1.367103 0.826938 1.029318 13 6 0 -2.977653 -0.400935 -0.488536 14 6 0 -0.777694 -2.496332 -0.923307 15 6 0 0.491053 -1.368117 0.895000 16 6 0 -3.933643 -0.747346 0.463666 17 6 0 -3.427270 -0.257177 -1.801620 18 6 0 2.658335 -0.942806 1.073573 19 6 0 -5.271765 -0.946239 0.173267 20 6 0 -4.761825 -0.448911 -2.146715 21 6 0 -3.273757 2.445912 1.406112 22 6 0 2.401157 -1.189193 2.394509 23 6 0 -5.660481 -0.789920 -1.148789 24 6 0 3.961469 -0.574993 0.488684 25 6 0 -2.962983 3.608063 -0.300706 26 6 0 5.147285 -0.667917 1.228103 27 6 0 4.015763 -0.122100 -0.835231 28 6 0 6.361355 -0.307422 0.665618 29 6 0 5.226170 0.239316 -1.407611 30 6 0 6.402971 0.149124 -0.656868 31 6 0 7.661371 0.522289 -1.245544 32 1 0 -1.530184 -1.985207 1.038819 33 1 0 -0.318839 1.128034 1.100257 34 1 0 -1.690820 0.404715 1.980763 35 1 0 -0.106683 -2.071793 -1.670562 36 1 0 -1.762981 -2.646190 -1.370745 37 1 0 -0.385904 -3.465436 -0.607122 38 1 0 -1.007175 1.226919 -1.351402 39 1 0 -2.700806 0.002984 -2.562551 40 1 0 -5.980661 -1.210144 0.947720 41 1 0 -5.109361 -0.338296 -3.166625 42 1 0 -3.640954 1.995505 2.317849 43 1 0 3.078615 -1.157068 3.234632 44 1 0 -3.084592 4.365041 -1.061768 45 1 0 5.127618 -1.037461 2.247892 46 1 0 3.095188 -0.057257 -1.403569 47 1 0 7.278728 -0.382214 1.238588 48 1 0 5.267608 0.592400 -2.431938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542666 4.240033 6.293558 0.000000 5 N 4.969749 3.350240 6.052369 2.987905 0.000000 6 N 2.561670 5.332044 8.679638 3.081410 4.854337 7 N 5.886825 4.476617 6.310547 2.866054 1.348616 8 N 7.035498 4.485533 5.892214 4.818886 2.187283 9 N 9.349405 12.822032 15.728350 9.488521 11.195398 10 C 3.804288 2.866830 5.660346 1.405436 2.463544 11 C 2.836916 3.127209 6.347193 2.385510 3.818291 12 C 3.566925 2.870806 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128574 2.415933 2.829041 14 C 3.956142 4.172816 6.377742 2.799777 5.006340 15 C 1.746747 4.157357 7.813504 2.987881 4.299687 16 C 5.211771 1.353032 3.584286 3.724781 3.277191 17 C 6.212561 3.612754 3.610054 2.753478 3.645579 18 C 2.536693 6.244580 9.935616 4.328064 5.669000 19 C 6.519906 2.337806 2.341775 4.861211 4.316184 20 C 7.362221 4.107719 2.351574 4.142671 4.605205 21 C 5.809643 3.367938 5.782875 4.225869 1.342880 22 C 1.716806 5.992011 10.115673 5.054772 5.811225 23 C 7.466642 3.589917 1.338452 4.991812 4.860083 24 C 3.983416 7.622726 11.090073 5.126004 6.662968 25 C 7.005431 4.981747 6.184956 4.081604 2.085482 26 C 4.705202 8.715001 12.394938 6.497353 7.808573 27 C 4.970297 8.032252 11.015270 4.836763 6.740806 28 C 6.079879 9.986974 13.495267 7.421592 8.845305 29 C 6.288640 9.395367 12.235317 6.015395 7.915607 30 C 6.759823 10.292397 13.422926 7.214641 8.892799 31 C 8.194241 11.690358 14.688106 8.451422 10.151044 32 H 2.793708 2.403864 6.051800 3.302107 4.047828 33 H 3.273688 3.865681 7.412433 2.531472 2.079010 34 H 3.199767 2.277820 6.434230 3.347909 2.061009 35 H 4.393189 4.995820 6.931932 2.490727 5.181112 36 H 4.824821 4.002505 5.448219 3.092608 5.134736 37 H 3.899055 4.710869 7.070250 3.825004 5.915945 38 H 5.158978 4.537574 6.337809 0.973316 2.544866 39 H 6.411983 4.488120 4.496154 2.343315 3.922843 40 H 6.935415 2.581012 2.606579 5.831134 4.981816 41 H 8.315989 5.190557 2.588100 4.773248 5.439618 42 H 5.661336 2.944533 5.835853 4.871682 2.129410 43 H 2.453883 6.796420 11.073643 6.086779 6.607559 44 H 7.963909 5.981802 6.605030 4.685682 3.126034 45 H 4.432967 8.691946 12.632988 6.992761 8.047743 46 H 4.894653 7.403070 10.085800 3.900419 6.063295 47 H 6.784590 10.851951 14.493271 8.464246 9.762344 48 H 7.113973 9.871660 12.354618 6.178078 8.225967 6 7 8 9 10 6 N 0.000000 7 N 5.209459 0.000000 8 N 7.029571 2.255001 0.000000 9 N 7.611177 10.902618 12.985724 0.000000 10 C 3.205326 2.970246 4.412376 10.351113 0.000000 11 C 2.485347 4.469580 5.834899 10.037404 1.556069 12 C 3.566348 2.425563 3.601389 10.410724 1.547609 13 C 4.643618 3.297737 4.153487 11.780592 1.531774 14 C 2.987998 5.397704 6.898540 10.049461 2.544864 15 C 1.294501 4.942168 6.467515 8.865515 2.532862 16 C 5.508526 4.078384 4.235234 12.891516 2.562597 17 C 5.449511 3.635231 4.542469 12.150155 2.549901 18 C 1.380016 6.078960 7.825397 6.863329 4.397171 19 C 6.835038 4.972004 4.698966 14.184691 3.855128 20 C 6.786625 4.604023 4.979419 13.503177 3.841004 21 C 6.078999 2.198654 1.320685 12.456238 3.526896 22 C 2.314560 6.480225 7.924085 7.766401 4.755468 23 C 7.359869 5.167331 5.032570 14.436648 4.321897 24 C 2.458056 6.843409 8.752830 5.388560 5.513367 25 C 6.515944 1.322264 1.354851 12.049878 4.072495 26 C 3.737740 8.043817 9.864771 4.831550 6.804792 27 C 2.835349 6.651526 8.744674 4.834892 5.564792 28 C 4.874565 8.926750 10.836558 3.508616 7.905914 29 C 4.219618 7.691396 9.824694 3.511103 6.863606 30 C 5.067177 8.769241 10.818303 2.596150 7.931453 31 C 6.471571 9.923936 11.998109 1.157623 9.260190 32 H 3.327838 4.937880 5.917128 10.937144 2.141791 33 H 3.002226 2.717939 4.206447 9.429613 2.157013 34 H 3.964595 3.301471 3.915742 11.013509 2.200143 35 H 2.736652 5.324754 7.090392 9.246049 2.805019 36 H 4.026046 5.483467 6.792543 11.004309 2.764260 37 H 3.218090 6.405808 7.851981 10.085298 3.493645 38 H 3.784046 2.055592 4.157058 9.697075 1.936054 39 H 5.210014 3.597028 4.929418 11.436030 2.718803 40 H 7.577486 5.771735 5.174045 15.033752 4.716346 41 H 7.525443 5.224024 5.630778 13.908308 4.716929 42 H 6.375690 3.225888 2.152638 13.012932 3.915724 43 H 3.356719 7.309258 8.648327 7.730719 5.766032 44 H 7.252680 2.101676 2.149232 12.298635 4.911064 45 H 4.091022 8.444812 10.107039 5.636526 7.095202 46 H 2.457843 5.881170 8.038361 5.657043 4.773985 47 H 5.840957 9.887202 11.734273 3.484615 8.890305 48 H 4.855249 7.832806 10.030300 3.488475 7.194777 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857660 2.487736 0.000000 16 C 3.171765 3.063569 1.393056 3.865574 4.488802 17 C 3.540496 3.665215 1.395354 3.578478 4.884589 18 C 3.669232 4.397511 5.873515 4.266998 2.215827 19 C 4.443187 4.373027 2.449141 4.878724 5.823140 20 C 4.715153 4.820696 2.436211 4.643486 6.139193 21 C 4.799002 2.529502 3.432478 6.006855 5.383479 22 C 3.914182 4.486459 6.153446 4.777197 2.434962 23 C 5.054975 5.078531 2.790127 5.177287 6.507900 24 C 4.935173 5.536368 7.009755 5.305179 3.583004 25 C 5.598210 3.471376 4.013422 6.513583 6.174338 26 C 6.157034 6.686655 8.308595 6.563310 4.720353 27 C 5.212393 5.775159 7.007554 5.349950 4.119446 28 C 7.349311 7.819725 9.410520 7.634266 5.969768 29 C 6.575062 7.053734 8.279935 6.615489 5.505196 30 C 7.528949 7.979768 9.398245 7.657113 6.297704 31 C 8.912522 9.315640 10.705803 8.968485 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857617 1.092954 3.454172 4.176289 2.632266 34 H 2.720489 1.090097 2.898698 4.205175 3.013700 35 H 2.156734 4.157000 3.525822 1.090357 2.726638 36 H 2.170214 4.240240 2.700905 1.092451 3.442055 37 H 2.163085 4.697357 4.015270 1.092078 2.724734 38 H 3.224586 2.440770 2.697634 3.754800 3.745026 39 H 3.719524 3.919079 2.131040 3.554162 4.901280 40 H 5.164353 5.043935 3.425742 5.676786 6.473857 41 H 5.594659 5.741795 3.423487 5.334130 6.994425 42 H 4.941560 2.862911 3.749492 6.235379 5.514702 43 H 4.949763 5.344539 7.149273 5.826938 3.494838 44 H 6.458271 4.454277 4.801516 7.240123 7.034435 45 H 6.335086 6.866025 8.578381 6.859848 4.841216 46 H 4.560337 5.158758 6.151000 4.602060 3.712586 47 H 8.289510 8.732482 10.400801 8.605186 6.867502 48 H 7.044922 7.486968 8.529236 6.954273 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623018 6.765458 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754821 1.391721 8.103885 2.426869 0.000000 21 C 3.394193 4.197595 6.839862 4.125364 4.818394 22 C 6.637249 7.242011 1.368108 7.991663 8.513462 23 C 2.363005 2.386888 8.611909 1.386856 1.385542 24 C 7.897032 7.742091 1.474970 9.246076 9.113565 25 C 4.527254 4.172336 7.361947 5.128040 4.806518 26 C 9.113392 9.103347 2.508847 10.476008 10.470330 27 C 8.079055 7.506724 2.481874 9.378404 8.881038 28 C 10.306371 10.094898 3.779218 11.661045 11.474073 29 C 9.400922 8.676622 3.761310 10.682292 10.038922 30 C 10.435748 9.905008 4.267204 11.755356 11.279625 31 C 11.788881 11.129903 5.705713 13.093342 12.493643 32 H 2.764003 3.827939 4.316423 3.978450 4.790755 33 H 4.121784 4.472365 3.626659 5.449165 5.724483 34 H 2.942632 4.214236 4.642624 4.232645 5.214961 35 H 4.577631 3.786331 4.055887 5.598629 4.952859 36 H 3.417959 2.943279 5.331440 4.193491 3.797792 37 H 4.595765 4.579264 4.296021 5.552207 5.533394 38 H 3.969433 2.874386 4.901446 5.023341 4.187877 39 H 3.352741 1.083720 6.544946 3.872409 2.150564 40 H 2.153782 3.871282 8.644048 1.082569 3.411827 41 H 3.837793 2.167775 8.870278 3.398655 1.083160 42 H 3.323687 4.700028 7.061369 3.989065 5.211895 43 H 7.551019 8.276484 2.211949 8.896362 9.535873 44 H 5.402253 4.693582 8.106425 5.875265 5.211943 45 H 9.239809 9.497026 2.735935 10.604695 10.837897 46 H 7.305290 6.537651 2.666696 8.560526 7.901792 47 H 11.245047 11.130000 4.657201 12.608248 12.507583 48 H 9.738709 8.758995 4.631821 10.965076 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811430 0.000000 23 C 4.763883 8.815010 0.000000 24 C 7.894051 2.538500 9.762655 0.000000 25 C 2.088158 7.684520 5.228575 8.128292 0.000000 26 C 8.980065 3.028771 11.066721 1.400548 9.295036 27 C 8.047075 3.765218 9.704329 1.400290 7.931124 28 C 10.048112 4.410187 12.167556 2.421229 10.159138 29 C 9.221435 4.947469 10.938258 2.420434 8.923896 30 C 10.157272 5.207352 12.109941 2.792413 9.990605 31 C 11.415280 6.621858 13.386672 4.230939 11.103675 32 H 4.775957 4.234026 4.824282 5.696455 5.927217 33 H 3.249907 3.800396 6.104908 4.647080 3.886482 34 H 2.646204 4.410896 5.194175 5.927436 4.133392 35 H 6.317114 4.857268 5.723645 4.842790 6.503515 36 H 5.993570 5.800003 4.322673 6.365270 6.457605 37 H 6.880178 4.686020 5.939104 5.334333 7.534561 38 H 3.771899 5.611255 5.075623 5.596448 3.255609 39 H 4.695365 7.212750 3.374477 7.350510 4.263949 40 H 4.572111 8.505793 2.162049 9.972967 5.820658 41 H 5.659610 9.383929 2.139944 9.782498 5.328619 42 H 1.081186 6.830467 4.884124 8.231047 3.149097 43 H 7.528451 1.079716 9.783710 2.942528 8.467939 44 H 3.131976 8.537494 5.763367 8.743844 1.080287 45 H 9.133760 2.734612 11.312904 2.160692 9.671301 46 H 7.397542 4.023476 8.789963 2.144555 7.166053 47 H 10.926176 5.077211 13.163926 3.406425 11.098846 48 H 9.545735 5.889415 11.089654 3.405707 9.021031 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143351 8.076548 7.522090 8.388425 33 H 5.755023 4.908943 6.846490 6.150312 7.016301 34 H 6.962522 6.385331 8.189888 7.704101 8.516564 35 H 6.162573 4.636124 7.099736 5.818048 6.952384 36 H 7.643256 6.328641 8.696059 7.561464 8.660611 37 H 6.466092 5.532143 7.557673 6.772100 7.691316 38 H 6.936975 5.226490 7.792163 6.311348 7.520258 39 H 8.741379 6.936252 9.624977 8.014155 9.302244 40 H 11.144676 10.212309 12.378200 11.543031 12.560918 41 H 11.163381 9.420724 12.093980 10.500046 11.792805 42 H 9.247405 8.547016 10.396130 9.776969 10.636657 43 H 2.923153 4.302696 4.254188 5.302103 5.282164 44 H 9.916550 8.402428 10.679029 9.284932 10.389982 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151069 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797475 0.000000 33 H 8.339871 3.341167 0.000000 34 H 9.893753 2.573866 1.783483 0.000000 35 H 8.200766 3.061797 4.238082 4.687724 0.000000 36 H 9.943508 2.509401 4.736683 4.532751 1.778524 37 H 9.003786 2.491903 4.900981 4.835083 1.775137 38 H 8.697781 4.037876 2.548376 3.499530 3.434275 39 H 10.458436 4.277046 4.511726 4.671526 3.439450 40 H 13.925400 4.518381 6.127526 4.698690 6.488564 41 H 12.943058 5.762689 6.580693 6.223672 5.501818 42 H 11.941971 4.683731 3.643005 2.539146 6.703835 43 H 6.625244 5.171889 4.617352 5.172897 5.919778 44 H 11.413861 6.866898 4.775140 5.184956 7.118384 45 H 4.588771 6.832745 5.972463 6.974405 6.619821 46 H 4.605526 5.574614 4.396549 5.879880 3.792311 47 H 2.671226 8.955804 7.747452 9.034538 8.115549 48 H 2.672554 8.056066 6.631116 8.241776 6.046538 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791464 0.000000 39 H 3.052546 4.605694 2.415219 0.000000 40 H 5.022582 6.229381 5.996732 4.954910 0.000000 41 H 4.444077 6.216197 4.751090 2.506495 4.295011 42 H 6.219151 6.998049 4.581584 5.354653 4.198532 43 H 6.846023 5.664851 6.588534 8.267694 9.343622 44 H 7.141391 8.294937 3.774567 4.628949 6.596055 45 H 7.947509 6.666715 7.464450 9.247005 11.185442 46 H 5.505040 4.936397 4.298978 5.911042 9.446097 47 H 9.679190 8.465193 8.829131 10.685885 13.288397 48 H 7.813052 7.194317 6.398678 7.991251 11.882543 41 42 43 44 45 41 H 0.000000 42 H 6.138591 0.000000 43 H 10.425423 7.478757 0.000000 44 H 5.536379 4.164859 9.324047 0.000000 45 H 11.601791 9.278557 2.277361 10.372138 0.000000 46 H 8.396546 7.964822 4.766840 7.606788 4.292404 47 H 13.148102 11.227547 4.714398 11.628691 2.464817 48 H 10.444494 10.192725 6.321578 9.266575 4.957505 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890440 0.0620367 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956932927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2459 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3526. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3376 2495. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000212 -0.000002942 -0.000001455 2 9 -0.000000136 -0.000002279 -0.000001191 3 9 0.000000288 0.000001179 -0.000001301 4 8 0.000000129 0.000001334 0.000000657 5 7 0.000000103 -0.000000662 0.000002472 6 7 0.000000357 -0.000000075 -0.000001427 7 7 -0.000000253 0.000000393 0.000003112 8 7 -0.000000615 -0.000001465 0.000004153 9 7 0.000000375 0.000002572 0.000001413 10 6 -0.000000054 0.000000096 -0.000000523 11 6 0.000000159 -0.000000766 -0.000001768 12 6 -0.000000218 -0.000001312 0.000001042 13 6 0.000000302 0.000000423 -0.000000404 14 6 0.000000304 0.000001151 -0.000002721 15 6 -0.000000538 -0.000000858 -0.000001282 16 6 -0.000000223 -0.000000908 -0.000001061 17 6 0.000000195 0.000001805 0.000000004 18 6 0.000000218 -0.000001037 -0.000000849 19 6 0.000000395 -0.000000552 -0.000000971 20 6 0.000000131 0.000002075 -0.000000518 21 6 -0.000000667 -0.000001816 0.000002899 22 6 -0.000000239 -0.000002503 -0.000001148 23 6 -0.000000171 0.000000871 -0.000001388 24 6 -0.000000130 -0.000000221 -0.000000498 25 6 0.000000109 0.000000078 0.000003793 26 6 -0.000000455 -0.000001139 -0.000000221 27 6 0.000000050 0.000000950 0.000000731 28 6 0.000000500 -0.000000150 -0.000000162 29 6 0.000000096 0.000002100 0.000000563 30 6 -0.000000015 0.000001071 0.000000864 31 6 -0.000000332 0.000001936 0.000001212 32 1 0.000000110 -0.000001325 -0.000002328 33 1 -0.000000171 -0.000001364 0.000001369 34 1 -0.000000049 -0.000002396 0.000000403 35 1 0.000000148 0.000001835 -0.000002216 36 1 0.000000251 0.000001470 -0.000003019 37 1 0.000000250 0.000000584 -0.000003811 38 1 -0.000000097 0.000001389 0.000001436 39 1 0.000000086 0.000002666 -0.000000086 40 1 -0.000000067 -0.000001519 -0.000001716 41 1 0.000000169 0.000003228 -0.000000521 42 1 -0.000000114 -0.000003017 0.000002132 43 1 -0.000000212 -0.000003619 -0.000001062 44 1 -0.000000185 0.000000976 0.000004877 45 1 -0.000000067 -0.000002216 -0.000000933 46 1 -0.000000016 0.000001807 0.000000284 47 1 -0.000000079 -0.000000917 -0.000000061 48 1 0.000000165 0.000003068 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000115 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= 5.28D-11 DEPred=-3.66D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00295 0.00344 0.00389 0.00590 0.00757 Eigenvalues --- 0.00883 0.01040 0.01366 0.01385 0.01495 Eigenvalues --- 0.01583 0.01815 0.01894 0.02095 0.02108 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02191 Eigenvalues --- 0.02205 0.02211 0.02214 0.02224 0.02239 Eigenvalues --- 0.02249 0.02269 0.02276 0.02282 0.02310 Eigenvalues --- 0.02483 0.02504 0.02534 0.02794 0.04020 Eigenvalues --- 0.04513 0.04877 0.05114 0.05256 0.05543 Eigenvalues --- 0.05651 0.05759 0.05927 0.06594 0.06653 Eigenvalues --- 0.07360 0.08300 0.08329 0.09283 0.12644 Eigenvalues --- 0.14714 0.15312 0.15932 0.15993 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16033 0.16061 0.16217 0.16462 0.17040 Eigenvalues --- 0.17535 0.19375 0.20612 0.21959 0.22283 Eigenvalues --- 0.22594 0.22888 0.23466 0.24059 0.24124 Eigenvalues --- 0.24250 0.24549 0.24907 0.24999 0.25081 Eigenvalues --- 0.25173 0.25670 0.25900 0.26143 0.27429 Eigenvalues --- 0.28341 0.28535 0.29403 0.30202 0.31594 Eigenvalues --- 0.32597 0.33273 0.33768 0.34095 0.34486 Eigenvalues --- 0.34541 0.34578 0.34587 0.34903 0.35221 Eigenvalues --- 0.35450 0.35481 0.35523 0.35598 0.35609 Eigenvalues --- 0.35660 0.35725 0.35920 0.36128 0.36305 Eigenvalues --- 0.37178 0.39711 0.40828 0.41940 0.42753 Eigenvalues --- 0.43103 0.43973 0.44534 0.45829 0.46282 Eigenvalues --- 0.46613 0.46788 0.47441 0.47489 0.47698 Eigenvalues --- 0.48041 0.49408 0.49739 0.51118 0.52598 Eigenvalues --- 0.52980 0.53750 0.55221 0.56654 0.61199 Eigenvalues --- 0.64491 0.67510 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.54739209D-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= 2.94530477D-03 Quartic linear search produced a step of -0.81594. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.473160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575251 2.611123 2 9 0 -3.549021 -0.892819 1.752686 3 9 0 -6.948398 -0.977039 -1.461339 4 8 0 -0.786719 0.285428 -1.240523 5 7 0 -2.176580 2.001764 0.771954 6 7 0 1.562169 -1.048767 0.241947 7 7 0 -1.970197 2.735661 -0.340506 8 7 0 -3.793264 3.475005 0.761686 9 7 0 8.674542 0.822538 -1.718253 10 6 0 -1.503633 -0.190088 -0.129142 11 6 0 -0.871356 -1.552358 0.278039 12 6 0 -1.367121 0.826953 1.029343 13 6 0 -2.977646 -0.400926 -0.488533 14 6 0 -0.777682 -2.496311 -0.923288 15 6 0 0.491062 -1.368087 0.895015 16 6 0 -3.933645 -0.747346 0.463656 17 6 0 -3.427249 -0.257169 -1.801622 18 6 0 2.658346 -0.942785 1.073577 19 6 0 -5.271762 -0.946248 0.173242 20 6 0 -4.761798 -0.448911 -2.146733 21 6 0 -3.273820 2.445878 1.406111 22 6 0 2.401168 -1.189140 2.394519 23 6 0 -5.660464 -0.789929 -1.148819 24 6 0 3.961482 -0.574993 0.488680 25 6 0 -2.963042 3.608045 -0.300695 26 6 0 5.147304 -0.667955 1.228083 27 6 0 4.015771 -0.122082 -0.835229 28 6 0 6.361376 -0.307479 0.665590 29 6 0 5.226179 0.239316 -1.407618 30 6 0 6.402987 0.149086 -0.656889 31 6 0 7.661388 0.522230 -1.245574 32 1 0 -1.530173 -1.985188 1.038839 33 1 0 -0.318861 1.128062 1.100287 34 1 0 -1.690836 0.404723 1.980785 35 1 0 -0.106676 -2.071768 -1.670545 36 1 0 -1.762970 -2.646175 -1.370723 37 1 0 -0.385886 -3.465412 -0.607103 38 1 0 -1.007178 1.226945 -1.351375 39 1 0 -2.700779 0.002998 -2.562545 40 1 0 -5.980666 -1.210159 0.947685 41 1 0 -5.109323 -0.338297 -3.166648 42 1 0 -3.641023 1.995455 2.317837 43 1 0 3.078626 -1.156997 3.234640 44 1 0 -3.084656 4.365023 -1.061758 45 1 0 5.127639 -1.037519 2.247865 46 1 0 3.095191 -0.057211 -1.403555 47 1 0 7.278755 -0.382302 1.238547 48 1 0 5.267615 0.592414 -2.431940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542642 4.240033 6.293558 0.000000 5 N 4.969727 3.350230 6.052364 2.987907 0.000000 6 N 2.561670 5.332065 8.679636 3.081407 4.854369 7 N 5.886800 4.476606 6.310538 2.866059 1.348616 8 N 7.035481 4.485490 5.892148 4.818875 2.187284 9 N 9.349403 12.822065 15.728341 9.488528 11.195470 10 C 3.804275 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127214 6.347194 2.385509 3.818291 12 C 3.566904 2.870806 6.372483 2.404664 1.449709 13 C 4.982554 2.364633 4.128575 2.415933 2.829038 14 C 3.956152 4.172810 6.377728 2.799784 5.006340 15 C 1.746748 4.157373 7.813506 2.987869 4.299693 16 C 5.211783 1.353031 3.584286 3.724781 3.277183 17 C 6.212556 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244605 9.935618 4.328053 5.669027 19 C 6.519921 2.337806 2.341775 4.861211 4.316177 20 C 7.362222 4.107718 2.351574 4.142671 4.605203 21 C 5.809628 3.367899 5.782833 4.225860 1.342880 22 C 1.716806 5.992037 10.115681 5.054751 5.811228 23 C 7.466652 3.589917 1.338452 4.991813 4.860079 24 C 3.983415 7.622754 11.090072 5.126000 6.663012 25 C 7.005408 4.981719 6.184913 4.081598 2.085482 26 C 4.705202 8.715035 12.394940 6.497352 7.808632 27 C 4.970295 8.032274 11.015261 4.836759 6.740844 28 C 6.079880 9.987010 13.495266 7.421594 8.845372 29 C 6.288638 9.395391 12.235306 6.015396 7.915656 30 C 6.759821 10.292428 13.422919 7.214644 8.892861 31 C 8.194240 11.690390 14.688098 8.451427 10.151112 32 H 2.793713 2.403871 6.051811 3.302108 4.047822 33 H 3.273661 3.865685 7.412432 2.531466 2.079010 34 H 3.199748 2.277827 6.434240 3.347908 2.061010 35 H 4.393197 4.995815 6.931908 2.490733 5.181117 36 H 4.824830 4.002489 5.448200 3.092623 5.134732 37 H 3.899073 4.710867 7.070239 3.825009 5.915945 38 H 5.158954 4.537571 6.337801 0.973316 2.544871 39 H 6.411971 4.488120 4.496153 2.343317 3.922848 40 H 6.935438 2.581013 2.606577 5.831134 4.981807 41 H 8.315988 5.190557 2.588100 4.773248 5.439619 42 H 5.661324 2.944484 5.835805 4.871670 2.129410 43 H 2.453882 6.796446 11.073654 6.086754 6.607556 44 H 7.963885 5.981774 6.604982 4.685676 3.126034 45 H 4.432968 8.691983 12.632994 6.992759 8.047806 46 H 4.894649 7.403084 10.085787 3.900411 6.063315 47 H 6.784592 10.851991 14.493273 8.464250 9.762420 48 H 7.113971 9.871680 12.354603 6.178080 8.226010 6 7 8 9 10 6 N 0.000000 7 N 5.209488 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611177 10.902692 12.985833 0.000000 10 C 3.205336 2.970247 4.412357 10.351131 0.000000 11 C 2.485347 4.469581 5.834881 10.037404 1.556069 12 C 3.566379 2.425563 3.601387 10.410778 1.547609 13 C 4.643622 3.297733 4.153447 11.780601 1.531774 14 C 2.987986 5.397709 6.898513 10.049441 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532861 16 C 5.508537 4.078375 4.235183 12.891533 2.562597 17 C 5.449504 3.635230 4.542427 12.150147 2.549900 18 C 1.380016 6.078981 7.825434 6.863329 4.397176 19 C 6.835045 4.971994 4.698904 14.184701 3.855128 20 C 6.786618 4.604019 4.979366 13.503163 3.841003 21 C 6.079031 2.198654 1.320684 12.456333 3.526880 22 C 2.314560 6.480221 7.924101 7.766400 4.755464 23 C 7.359868 5.167323 5.032507 14.436644 4.321898 24 C 2.458056 6.843449 8.752891 5.388560 5.513377 25 C 6.515973 1.322263 1.354851 12.049974 4.072484 26 C 3.737736 8.043873 9.864857 4.831550 6.804805 27 C 2.835352 6.651561 8.744724 4.834892 5.564800 28 C 4.874563 8.926816 10.836657 3.508616 7.905930 29 C 4.219620 7.691443 9.824760 3.511104 6.863618 30 C 5.067176 8.769303 10.818393 2.596150 7.931468 31 C 6.471571 9.924005 11.998210 1.157623 9.260207 32 H 3.327837 4.937877 5.917103 10.937142 2.141791 33 H 3.002267 2.717936 4.206456 9.429677 2.157012 34 H 3.964622 3.301471 3.915743 11.013560 2.200145 35 H 2.736641 5.324762 7.090372 9.246030 2.805019 36 H 4.026036 5.483471 6.792504 11.004290 2.764262 37 H 3.218070 6.405812 7.851955 10.085263 3.493645 38 H 3.784057 2.055598 4.157051 9.697105 1.936053 39 H 5.210001 3.597034 4.929389 11.436013 2.718803 40 H 7.577498 5.771724 5.173982 15.033769 4.716347 41 H 7.525430 5.224022 5.630728 13.908282 4.716928 42 H 6.375721 3.225888 2.152638 13.013028 3.915704 43 H 3.356720 7.309246 8.648342 7.730717 5.766024 44 H 7.252706 2.101676 2.149233 12.298736 4.911053 45 H 4.091016 8.444870 10.107132 5.636526 7.095214 46 H 2.457849 5.881187 8.038385 5.657044 4.773988 47 H 5.840954 9.887275 11.734386 3.484613 8.890323 48 H 4.855252 7.832849 10.030359 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865565 4.488810 17 C 3.540494 3.665217 1.395353 3.578468 4.884583 18 C 3.669231 4.397535 5.873518 4.266990 2.215827 19 C 4.443189 4.373028 2.449141 4.878712 5.823147 20 C 4.715152 4.820697 2.436212 4.643473 6.139190 21 C 4.798987 2.529501 3.432446 6.006833 5.383483 22 C 3.914182 4.486461 6.153447 4.777199 2.434962 23 C 5.054976 5.078533 2.790128 5.177273 6.507902 24 C 4.935173 5.536404 7.009760 5.305167 3.583004 25 C 5.598200 3.471374 4.013396 6.513569 6.174338 26 C 6.157030 6.686701 8.308603 6.563288 4.720351 27 C 5.212395 5.775190 7.007556 5.349945 4.119448 28 C 7.349308 7.819777 9.410529 7.634243 5.969766 29 C 6.575063 7.053772 8.279938 6.615480 5.505197 30 C 7.528948 7.979815 9.398251 7.657095 6.297704 31 C 8.912521 9.315690 10.705811 8.968465 7.718096 32 H 1.095536 2.816880 2.633995 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720488 1.090097 2.898704 4.205174 3.013707 35 H 2.156734 4.157006 3.525810 1.090357 2.726638 36 H 2.170214 4.240240 2.700896 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724733 38 H 3.224587 2.440772 2.697629 3.754805 3.745021 39 H 3.719521 3.919082 2.131040 3.554153 4.901269 40 H 5.164357 5.043937 3.425743 5.676775 6.473869 41 H 5.594656 5.741796 3.423487 5.334116 6.994418 42 H 4.941539 2.862909 3.749457 6.235349 5.514704 43 H 4.949763 5.344536 7.149273 5.826941 3.494838 44 H 6.458262 4.454275 4.801489 7.240110 7.034434 45 H 6.335078 6.866073 8.578390 6.859819 4.841212 46 H 4.560341 5.158775 6.150996 4.602066 3.712588 47 H 8.289506 8.732538 10.400813 8.605158 6.867501 48 H 7.044926 7.487002 8.529237 6.954270 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765450 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394152 4.197566 6.839899 4.125319 4.818359 22 C 6.637263 7.242003 1.368108 7.991678 8.513459 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897047 7.742082 1.474970 9.246087 9.113556 25 C 4.527222 4.172308 7.361976 5.128000 4.806483 26 C 9.113412 9.103341 2.508847 10.476024 10.470323 27 C 8.079064 7.506711 2.481873 9.378408 8.881024 28 C 10.306392 10.094892 3.779219 11.661060 11.474065 29 C 9.400933 8.676610 3.761310 10.682296 10.038906 30 C 10.435764 9.904998 4.267203 11.755366 11.279612 31 C 11.788897 11.129894 5.705713 13.093351 12.493629 32 H 2.764012 3.827946 4.316423 3.978460 4.790764 33 H 4.121786 4.472362 3.626690 5.449166 5.724481 34 H 2.942641 4.214242 4.642649 4.232655 5.214970 35 H 4.577619 3.786312 4.055879 5.598612 4.952835 36 H 3.417942 2.943271 5.331433 4.193471 3.797779 37 H 4.595759 4.579256 4.296008 5.552199 5.533384 38 H 3.969429 2.874380 4.901447 5.023335 4.187871 39 H 3.352741 1.083720 6.544930 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870265 3.398654 1.083160 42 H 3.323638 4.699996 7.061409 3.989012 5.211857 43 H 7.551033 8.276475 2.211949 8.896379 9.535870 44 H 5.402220 4.693551 8.106451 5.875223 5.211904 45 H 9.239830 9.497021 2.735934 10.604713 10.837893 46 H 7.305292 6.537634 2.666694 8.560524 7.901773 47 H 11.245071 11.129996 4.657202 12.608267 12.507577 48 H 9.738717 8.758981 4.631820 10.965077 10.087359 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763841 8.815017 0.000000 24 C 7.894108 2.538499 9.762655 0.000000 25 C 2.088158 7.684524 5.228535 8.128343 0.000000 26 C 8.980144 3.028774 11.066724 1.400548 9.295109 27 C 8.047122 3.765213 9.704323 1.400289 7.931167 28 C 10.048202 4.410189 12.167558 2.421230 10.159223 29 C 9.221495 4.947466 10.938250 2.420434 8.923954 30 C 10.157353 5.207350 12.109938 2.792412 9.990684 31 C 11.415369 6.621857 13.386668 4.230939 11.103764 32 H 4.775934 4.234029 4.824292 5.696454 5.927202 33 H 3.249916 3.800396 6.104908 4.647127 3.886485 34 H 2.646206 4.410903 5.194186 5.927471 4.133393 35 H 6.317099 4.857269 5.723624 4.842778 6.503506 36 H 5.993536 5.800004 4.322655 6.365259 6.457585 37 H 6.880156 4.686024 5.939094 5.334311 7.534549 38 H 3.771895 5.611239 5.075616 5.596460 3.255606 39 H 4.695345 7.212734 3.374477 7.350494 4.263932 40 H 4.572065 8.505817 2.162048 9.972985 5.820618 41 H 5.659578 9.383921 2.139944 9.782481 5.328586 42 H 1.081186 6.830490 4.884077 8.231105 3.149098 43 H 7.528466 1.079716 9.783719 2.942526 8.467939 44 H 3.131976 8.537496 5.763323 8.743893 1.080287 45 H 9.133845 2.734619 11.312910 2.160691 9.671378 46 H 7.397566 4.023469 8.789952 2.144554 7.166072 47 H 10.926277 5.077215 13.163930 3.406425 11.098943 48 H 9.545788 5.889410 11.089643 3.405707 9.021084 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808789 6.143353 8.076544 7.522091 8.388423 33 H 5.755082 4.908983 6.846554 6.150359 7.016359 34 H 6.962568 6.385360 8.189938 7.704137 8.516609 35 H 6.162552 4.636119 7.099714 5.818039 6.952367 36 H 7.643235 6.328637 8.696037 7.561456 8.660594 37 H 6.466055 5.532132 7.557634 6.772083 7.691285 38 H 6.936995 5.226500 7.792188 6.311364 7.520281 39 H 8.741364 6.936231 9.624962 8.014135 9.302226 40 H 11.144700 10.212319 12.378223 11.543042 12.560934 41 H 11.163366 9.420701 12.093962 10.500020 11.792782 42 H 9.247486 8.547063 10.396221 9.777029 10.636738 43 H 2.923159 4.302688 4.254192 5.302097 5.282162 44 H 9.916623 8.402469 10.679116 9.284991 10.390063 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339933 3.341164 0.000000 34 H 9.893801 2.573859 1.783483 0.000000 35 H 8.200747 3.061797 4.238095 4.687726 0.000000 36 H 9.943490 2.509400 4.736688 4.532746 1.778524 37 H 9.003752 2.491903 4.900988 4.835081 1.775137 38 H 8.697808 4.037876 2.548373 3.499532 3.434280 39 H 10.458419 4.277051 4.511723 4.671532 3.439431 40 H 13.925416 4.518393 6.127529 4.698701 6.488548 41 H 12.943033 5.762698 6.580690 6.223681 5.501792 42 H 11.942060 4.683700 3.643015 2.539146 6.703812 43 H 6.625243 5.171892 4.617345 5.172899 5.919780 44 H 11.413953 6.866884 4.775142 5.184956 7.118375 45 H 4.588771 6.832736 5.972523 6.974453 6.619794 46 H 4.605526 5.574619 4.396572 5.879897 3.792318 47 H 2.671225 8.955799 7.747521 9.034593 8.115522 48 H 2.672553 8.056069 6.631158 8.241808 6.046535 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946220 4.791467 0.000000 39 H 3.052546 4.605687 2.415215 0.000000 40 H 5.022561 6.229374 5.996727 4.954909 0.000000 41 H 4.444066 6.216187 4.751083 2.506493 4.295010 42 H 6.219107 6.998018 4.581578 5.354631 4.198477 43 H 6.846026 5.664858 6.588513 8.267676 9.343649 44 H 7.141373 8.294925 3.774563 4.628929 6.596013 45 H 7.947481 6.666669 7.464470 9.246991 11.185469 46 H 5.505047 4.936402 4.298978 5.911019 9.446100 47 H 9.679164 8.465147 8.829159 10.685871 13.288424 48 H 7.813051 7.194307 6.398693 7.991230 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138557 0.000000 43 H 10.425415 7.478781 0.000000 44 H 5.536340 4.164859 9.324043 0.000000 45 H 11.601778 9.278645 2.277379 10.372215 0.000000 46 H 8.396520 7.964846 4.766830 7.606805 4.292403 47 H 13.148086 11.227651 4.714406 11.628791 2.464819 48 H 10.444465 10.192778 6.321569 9.266629 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962286595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1486 429. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000016 -0.000003030 -0.000001573 2 9 -0.000000052 -0.000002271 -0.000001147 3 9 0.000000140 0.000001154 -0.000001373 4 8 -0.000000031 0.000001319 0.000000318 5 7 -0.000000391 -0.000001162 0.000002094 6 7 -0.000000029 -0.000000019 -0.000000945 7 7 -0.000000209 0.000000225 0.000003135 8 7 -0.000000295 -0.000001145 0.000003909 9 7 0.000000055 0.000002580 0.000001517 10 6 0.000000055 0.000000088 -0.000000191 11 6 0.000000151 -0.000000545 -0.000001693 12 6 -0.000000071 -0.000001168 0.000001029 13 6 0.000000084 0.000000263 -0.000000411 14 6 0.000000220 0.000000994 -0.000002745 15 6 0.000000030 -0.000000964 -0.000001493 16 6 0.000000052 -0.000000847 -0.000000889 17 6 0.000000083 0.000001827 -0.000000388 18 6 0.000000026 -0.000001036 -0.000000832 19 6 0.000000030 -0.000000586 -0.000001267 20 6 0.000000160 0.000002100 -0.000000642 21 6 -0.000000169 -0.000001818 0.000002940 22 6 -0.000000018 -0.000002627 -0.000001111 23 6 0.000000110 0.000000908 -0.000001058 24 6 0.000000003 -0.000000332 -0.000000320 25 6 -0.000000153 0.000000114 0.000004068 26 6 -0.000000079 -0.000000979 -0.000000320 27 6 0.000000038 0.000001097 0.000000232 28 6 0.000000021 -0.000000327 0.000000124 29 6 0.000000057 0.000001984 0.000000668 30 6 0.000000001 0.000001185 0.000000638 31 6 0.000000019 0.000001929 0.000001155 32 1 0.000000026 -0.000001309 -0.000002272 33 1 -0.000000136 -0.000001311 0.000001458 34 1 -0.000000193 -0.000002400 0.000000472 35 1 0.000000222 0.000001882 -0.000002254 36 1 0.000000245 0.000001431 -0.000003007 37 1 0.000000266 0.000000652 -0.000003865 38 1 0.000000001 0.000001465 0.000001494 39 1 0.000000132 0.000002720 -0.000000020 40 1 0.000000027 -0.000001529 -0.000001589 41 1 0.000000188 0.000003241 -0.000000534 42 1 -0.000000286 -0.000002952 0.000002203 43 1 -0.000000108 -0.000003561 -0.000001041 44 1 -0.000000260 0.000000976 0.000004945 45 1 -0.000000052 -0.000002219 -0.000000812 46 1 0.000000067 0.000001803 0.000000229 47 1 -0.000000051 -0.000000921 0.000000068 48 1 0.000000089 0.000003118 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 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= -3.37D-11 DEPred=-2.47D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00262 0.00300 0.00384 0.00630 0.00756 Eigenvalues --- 0.00892 0.01038 0.01349 0.01386 0.01495 Eigenvalues --- 0.01591 0.01813 0.01895 0.02095 0.02104 Eigenvalues --- 0.02150 0.02155 0.02184 0.02187 0.02191 Eigenvalues --- 0.02204 0.02210 0.02213 0.02221 0.02238 Eigenvalues --- 0.02251 0.02270 0.02276 0.02282 0.02311 Eigenvalues --- 0.02484 0.02494 0.02535 0.02793 0.04019 Eigenvalues --- 0.04532 0.04870 0.05125 0.05264 0.05542 Eigenvalues --- 0.05650 0.05759 0.05930 0.06641 0.06763 Eigenvalues --- 0.07369 0.08319 0.08366 0.09284 0.12648 Eigenvalues --- 0.14702 0.15361 0.15927 0.15993 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16032 0.16059 0.16215 0.16447 0.17069 Eigenvalues --- 0.17513 0.19376 0.20655 0.21958 0.22290 Eigenvalues --- 0.22598 0.22939 0.23465 0.24044 0.24062 Eigenvalues --- 0.24214 0.24542 0.24902 0.24996 0.25086 Eigenvalues --- 0.25195 0.25653 0.25911 0.26150 0.27441 Eigenvalues --- 0.28429 0.28588 0.29402 0.30262 0.31586 Eigenvalues --- 0.32644 0.33214 0.33803 0.34094 0.34486 Eigenvalues --- 0.34542 0.34576 0.34592 0.34897 0.35227 Eigenvalues --- 0.35453 0.35481 0.35523 0.35601 0.35609 Eigenvalues --- 0.35666 0.35730 0.35918 0.36132 0.36287 Eigenvalues --- 0.37183 0.39718 0.40839 0.41943 0.42737 Eigenvalues --- 0.43108 0.43981 0.44614 0.45825 0.46324 Eigenvalues --- 0.46614 0.46802 0.47437 0.47486 0.47700 Eigenvalues --- 0.48043 0.49418 0.49729 0.51108 0.52687 Eigenvalues --- 0.53061 0.53709 0.55187 0.56628 0.61250 Eigenvalues --- 0.64301 0.67185 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.05554898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61569240D-03 Quartic linear search produced a step of -0.21433. Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 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0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 -0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 0.00000 -0.00000 0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79972 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02913 0.00000 0.00001 -0.00000 0.00000 3.02913 D9 0.01535 -0.00000 -0.00000 0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00000 -0.00000 0.00000 -1.02243 D11 1.05204 0.00000 0.00000 -0.00000 0.00000 1.05204 D12 3.12375 -0.00000 0.00000 -0.00000 0.00000 3.12375 D13 1.96212 0.00000 0.00001 -0.00000 0.00001 1.96213 D14 -2.24659 0.00000 0.00001 -0.00000 0.00001 -2.24658 D15 -0.17488 0.00000 0.00001 -0.00000 0.00001 -0.17487 D16 -0.02136 0.00000 0.00000 0.00000 0.00000 -0.02136 D17 3.12525 0.00000 0.00000 -0.00000 0.00000 3.12525 D18 -3.01892 -0.00000 -0.00001 0.00000 -0.00000 -3.01892 D19 0.12769 -0.00000 -0.00001 0.00000 -0.00001 0.12768 D20 -0.00420 0.00000 -0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 -0.00000 0.00000 0.00000 3.13471 D22 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13397 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00000 0.00000 -0.00488 D25 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12995 D28 -0.00737 0.00000 -0.00000 0.00000 0.00000 -0.00737 D29 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 0.00000 0.00000 0.00000 0.00000 -0.90657 D31 1.24124 0.00000 0.00000 0.00000 0.00000 1.24125 D32 -2.99130 0.00000 0.00000 0.00000 0.00000 -2.99130 D33 -2.97252 0.00000 0.00000 0.00000 0.00000 -2.97252 D34 -0.82471 0.00000 0.00000 0.00000 0.00000 -0.82470 D35 1.22593 0.00000 0.00000 0.00000 0.00000 1.22593 D36 1.18725 0.00000 0.00000 0.00000 0.00000 1.18726 D37 -2.94812 0.00000 0.00000 0.00000 0.00000 -2.94811 D38 -0.89748 0.00000 0.00000 0.00000 0.00000 -0.89747 D39 1.29234 -0.00000 -0.00000 0.00000 -0.00000 1.29234 D40 -0.78824 -0.00000 -0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89774 -0.00000 -0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 -0.00000 -0.00000 0.00000 -0.00000 -2.94358 D43 1.25901 -0.00000 -0.00000 0.00000 -0.00000 1.25901 D44 -0.85048 -0.00000 -0.00000 0.00000 -0.00000 -0.85049 D45 -0.83229 -0.00000 -0.00000 0.00000 -0.00000 -0.83229 D46 -2.91287 -0.00000 -0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 -0.00000 -0.00000 -0.00000 -0.00000 1.26081 D48 -3.03430 -0.00000 -0.00000 -0.00000 -0.00000 -3.03430 D49 0.11120 -0.00000 -0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 -0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 -0.00000 0.00000 -0.00000 -1.94588 D52 -0.92687 -0.00000 -0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 -0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12307 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06003 -0.00000 0.00000 0.00000 0.00000 1.06003 D62 -1.03489 -0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86288 0.00000 0.00000 0.00000 0.00001 1.86289 D64 -1.27584 0.00000 0.00001 -0.00000 0.00001 -1.27583 D65 -2.26159 0.00000 0.00001 0.00000 0.00001 -2.26159 D66 0.88287 0.00000 0.00001 -0.00000 0.00001 0.88288 D67 -0.17226 0.00000 0.00000 0.00000 0.00001 -0.17225 D68 2.97220 0.00000 0.00001 -0.00000 0.00001 2.97221 D69 0.00895 -0.00000 -0.00000 0.00000 -0.00000 0.00895 D70 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 -0.00000 0.00000 -0.00277 D73 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00600 D75 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 -0.00000 0.00000 -0.00000 -3.13189 D77 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 -0.00000 0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 0.00000 -0.00826 D85 0.00616 0.00000 -0.00000 -0.00000 -0.00000 0.00616 D86 -3.12510 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95243 -0.00000 -0.00001 -0.00000 -0.00001 -2.95244 D90 0.18960 -0.00000 -0.00001 -0.00000 -0.00001 0.18958 D91 0.19925 -0.00000 -0.00001 -0.00000 -0.00001 0.19923 D92 -2.94191 -0.00000 -0.00001 -0.00000 -0.00001 -2.94193 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 0.00000 -0.00000 -3.11790 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.156810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575267 2.611118 2 9 0 -3.549016 -0.892819 1.752688 3 9 0 -6.948403 -0.977040 -1.461327 4 8 0 -0.786723 0.285425 -1.240531 5 7 0 -2.176577 2.001765 0.771948 6 7 0 1.562167 -1.048764 0.241946 7 7 0 -1.970195 2.735660 -0.340514 8 7 0 -3.793253 3.475014 0.761687 9 7 0 8.674541 0.822548 -1.718245 10 6 0 -1.503633 -0.190089 -0.129146 11 6 0 -0.871356 -1.552359 0.278034 12 6 0 -1.367118 0.826953 1.029337 13 6 0 -2.977648 -0.400927 -0.488533 14 6 0 -0.777683 -2.496311 -0.923294 15 6 0 0.491060 -1.368090 0.895011 16 6 0 -3.933644 -0.747346 0.463660 17 6 0 -3.427255 -0.257170 -1.801621 18 6 0 2.658345 -0.942788 1.073576 19 6 0 -5.271762 -0.946248 0.173249 20 6 0 -4.761805 -0.448913 -2.146728 21 6 0 -3.273811 2.445885 1.406110 22 6 0 2.401167 -1.189154 2.394517 23 6 0 -5.660468 -0.789930 -1.148811 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963035 3.608049 -0.300699 26 6 0 5.147301 -0.667947 1.228089 27 6 0 4.015772 -0.122086 -0.835229 28 6 0 6.361373 -0.307469 0.665597 29 6 0 5.226179 0.239314 -1.407616 30 6 0 6.402986 0.149092 -0.656884 31 6 0 7.661387 0.522237 -1.245568 32 1 0 -1.530174 -1.985190 1.038833 33 1 0 -0.318857 1.128060 1.100280 34 1 0 -1.690833 0.404724 1.980780 35 1 0 -0.106675 -2.071768 -1.670550 36 1 0 -1.762970 -2.646173 -1.370731 37 1 0 -0.385888 -3.465413 -0.607110 38 1 0 -1.007181 1.226942 -1.351381 39 1 0 -2.700787 0.002996 -2.562546 40 1 0 -5.980664 -1.210159 0.947694 41 1 0 -5.109333 -0.338299 -3.166641 42 1 0 -3.641012 1.995464 2.317838 43 1 0 3.078625 -1.157021 3.234638 44 1 0 -3.084649 4.365026 -1.061761 45 1 0 5.127635 -1.037506 2.247872 46 1 0 3.095192 -0.057221 -1.403558 47 1 0 7.278751 -0.382286 1.238557 48 1 0 5.267616 0.592408 -2.431939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542650 4.240033 6.293558 0.000000 5 N 4.969736 3.350232 6.052365 2.987907 0.000000 6 N 2.561670 5.332059 8.679636 3.081409 4.854363 7 N 5.886810 4.476609 6.310540 2.866058 1.348616 8 N 7.035489 4.485499 5.892160 4.818877 2.187283 9 N 9.349404 12.822059 15.728346 9.488531 11.195462 10 C 3.804280 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818292 12 C 3.566913 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829038 14 C 3.956149 4.172812 6.377731 2.799782 5.006340 15 C 1.746748 4.157368 7.813505 2.987872 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244600 9.935618 4.328059 5.669025 19 C 6.519917 2.337806 2.341775 4.861211 4.316178 20 C 7.362222 4.107718 2.351574 4.142671 4.605203 21 C 5.809635 3.367907 5.782840 4.225861 1.342880 22 C 1.716806 5.992031 10.115679 5.054759 5.811233 23 C 7.466650 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622748 11.090073 5.126005 6.663007 25 C 7.005418 4.981725 6.184921 4.081599 2.085482 26 C 4.705202 8.715028 12.394940 6.497356 7.808624 27 C 4.970295 8.032269 11.015265 4.836764 6.740841 28 C 6.079880 9.987002 13.495268 7.421598 8.845364 29 C 6.288638 9.395387 12.235311 6.015400 7.915651 30 C 6.759822 10.292422 13.422923 7.214647 8.892854 31 C 8.194241 11.690384 14.688102 8.451430 10.151104 32 H 2.793712 2.403869 6.051807 3.302107 4.047824 33 H 3.273673 3.865684 7.412432 2.531467 2.079010 34 H 3.199756 2.277826 6.434238 3.347908 2.061010 35 H 4.393194 4.995817 6.931915 2.490731 5.181115 36 H 4.824828 4.002494 5.448204 3.092617 5.134732 37 H 3.899068 4.710867 7.070240 3.825007 5.915945 38 H 5.158963 4.537572 6.337803 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922846 40 H 6.935431 2.581013 2.606578 5.831134 4.981809 41 H 8.315988 5.190557 2.588100 4.773248 5.439618 42 H 5.661330 2.944493 5.835813 4.871672 2.129410 43 H 2.453882 6.796441 11.073652 6.086764 6.607565 44 H 7.963895 5.981780 6.604992 4.685677 3.126034 45 H 4.432968 8.691975 12.632993 6.992763 8.047797 46 H 4.894650 7.403081 10.085792 3.900416 6.063316 47 H 6.784592 10.851982 14.493275 8.464253 9.762410 48 H 7.113971 9.871677 12.354609 6.178083 8.226007 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611177 10.902685 12.985820 0.000000 10 C 3.205334 2.970247 4.412360 10.351130 0.000000 11 C 2.485347 4.469581 5.834885 10.037403 1.556069 12 C 3.566372 2.425563 3.601387 10.410770 1.547609 13 C 4.643621 3.297734 4.153454 11.780602 1.531774 14 C 2.987989 5.397707 6.898518 10.049443 2.544864 15 C 1.294501 4.942172 6.467516 8.865515 2.532861 16 C 5.508534 4.078377 4.235193 12.891532 2.562597 17 C 5.449507 3.635230 4.542433 12.150152 2.549900 18 C 1.380016 6.078981 7.825430 6.863329 4.397177 19 C 6.835044 4.971996 4.698915 14.184701 3.855128 20 C 6.786620 4.604020 4.979374 13.503170 3.841003 21 C 6.079024 2.198654 1.320684 12.456321 3.526883 22 C 2.314560 6.480228 7.924104 7.766401 4.755467 23 C 7.359868 5.167325 5.032518 14.436648 4.321897 24 C 2.458056 6.843446 8.752883 5.388560 5.513377 25 C 6.515967 1.322263 1.354851 12.049964 4.072486 26 C 3.737737 8.043867 9.864845 4.831550 6.804805 27 C 2.835350 6.651560 8.744720 4.834892 5.564801 28 C 4.874564 8.926809 10.836643 3.508616 7.905929 29 C 4.219619 7.691440 9.824753 3.511104 6.863618 30 C 5.067176 8.769297 10.818381 2.596150 7.931467 31 C 6.471571 9.923998 11.998197 1.157623 9.260206 32 H 3.327837 4.937879 5.917108 10.937142 2.141791 33 H 3.002258 2.717936 4.206454 9.429668 2.157012 34 H 3.964616 3.301471 3.915742 11.013552 2.200144 35 H 2.736643 5.324760 7.090375 9.246031 2.805019 36 H 4.026038 5.483468 6.792510 11.004291 2.764261 37 H 3.218075 6.405811 7.851960 10.085266 3.493645 38 H 3.784056 2.055597 4.157052 9.697105 1.936053 39 H 5.210005 3.597033 4.929393 11.436021 2.718803 40 H 7.577495 5.771727 5.173994 15.033767 4.716347 41 H 7.525433 5.224023 5.630736 13.908292 4.716928 42 H 6.375714 3.225888 2.152638 13.013014 3.915707 43 H 3.356720 7.309258 8.648349 7.730719 5.766029 44 H 7.252702 2.101676 2.149233 12.298726 4.911055 45 H 4.091018 8.444863 10.107118 5.636526 7.095214 46 H 2.457846 5.881190 8.038385 5.657044 4.773989 47 H 5.840955 9.887267 11.734369 3.484613 8.890322 48 H 4.855251 7.832847 10.030354 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069120 0.000000 15 C 1.506916 2.879077 3.857660 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865567 4.488808 17 C 3.540494 3.665216 1.395353 3.578469 4.884584 18 C 3.669231 4.397533 5.873518 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878714 5.823145 20 C 4.715151 4.820697 2.436212 4.643475 6.139190 21 C 4.798990 2.529501 3.432452 6.006836 5.383482 22 C 3.914183 4.486466 6.153448 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177276 6.507901 24 C 4.935173 5.536400 7.009761 5.305168 3.583004 25 C 5.598202 3.471375 4.013401 6.513571 6.174339 26 C 6.157031 6.686695 8.308603 6.563291 4.720351 27 C 5.212394 5.775187 7.007558 5.349944 4.119447 28 C 7.349308 7.819769 9.410529 7.634247 5.969767 29 C 6.575063 7.053767 8.279940 6.615479 5.505196 30 C 7.528948 7.979809 9.398252 7.657096 6.297704 31 C 8.912521 9.315683 10.705812 8.968467 7.718096 32 H 1.095536 2.816883 2.633993 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720489 1.090097 2.898702 4.205175 3.013705 35 H 2.156734 4.157004 3.525813 1.090357 2.726638 36 H 2.170214 4.240239 2.700897 1.092451 3.442055 37 H 2.163084 4.697359 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754803 3.745023 39 H 3.719521 3.919081 2.131040 3.554154 4.901272 40 H 5.164356 5.043936 3.425743 5.676777 6.473865 41 H 5.594656 5.741796 3.423487 5.334118 6.994419 42 H 4.941543 2.862909 3.749462 6.235354 5.514703 43 H 4.949763 5.344543 7.149275 5.826938 3.494838 44 H 6.458263 4.454275 4.801494 7.240112 7.034435 45 H 6.335080 6.866066 8.578389 6.859824 4.841213 46 H 4.560340 5.158774 6.150999 4.602062 3.712587 47 H 8.289507 8.732530 10.400813 8.605163 6.867501 48 H 7.044925 7.486998 8.529239 6.954267 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394160 4.197570 6.839895 4.125327 4.818364 22 C 6.637260 7.242007 1.368108 7.991675 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897045 7.742087 1.474970 9.246085 9.113560 25 C 4.527228 4.172312 7.361974 5.128008 4.806489 26 C 9.113408 9.103345 2.508847 10.476021 10.470327 27 C 8.079063 7.506717 2.481873 9.378409 8.881030 28 C 10.306388 10.094896 3.779219 11.661058 11.474069 29 C 9.400932 8.676616 3.761310 10.682297 10.038913 30 C 10.435762 9.905004 4.267204 11.755366 11.279618 31 C 11.788895 11.129899 5.705713 13.093351 12.493636 32 H 2.764009 3.827943 4.316423 3.978457 4.790760 33 H 4.121786 4.472363 3.626687 5.449166 5.724481 34 H 2.942639 4.214240 4.642645 4.232653 5.214967 35 H 4.577623 3.786317 4.055880 5.598617 4.952841 36 H 3.417946 2.943271 5.331434 4.193476 3.797780 37 H 4.595760 4.579257 4.296009 5.552200 5.533385 38 H 3.969430 2.874381 4.901451 5.023336 4.187872 39 H 3.352741 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323646 4.700000 7.061403 3.989020 5.211862 43 H 7.551031 8.276479 2.211949 8.896375 9.535872 44 H 5.402227 4.693556 8.106450 5.875231 5.211911 45 H 9.239826 9.497024 2.735934 10.604709 10.837896 46 H 7.305293 6.537641 2.666694 8.560526 7.901780 47 H 11.245067 11.130000 4.657202 12.608264 12.507581 48 H 9.738717 8.758988 4.631820 10.965079 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763848 8.815016 0.000000 24 C 7.894100 2.538500 9.762657 0.000000 25 C 2.088158 7.684530 5.228542 8.128338 0.000000 26 C 8.980132 3.028773 11.066725 1.400548 9.295100 27 C 8.047117 3.765214 9.704327 1.400289 7.931165 28 C 10.048188 4.410189 12.167559 2.421230 10.159212 29 C 9.221488 4.947467 10.938254 2.420434 8.923950 30 C 10.157342 5.207351 12.109941 2.792412 9.990676 31 C 11.415357 6.621858 13.386672 4.230939 11.103755 32 H 4.775939 4.234028 4.824288 5.696455 5.927205 33 H 3.249915 3.800403 6.104908 4.647121 3.886484 34 H 2.646205 4.410905 5.194183 5.927465 4.133392 35 H 6.317102 4.857267 5.723630 4.842779 6.503507 36 H 5.993542 5.800002 4.322659 6.365260 6.457587 37 H 6.880160 4.686020 5.939095 5.334313 7.534550 38 H 3.771895 5.611248 5.075617 5.596462 3.255606 39 H 4.695348 7.212740 3.374477 7.350501 4.263934 40 H 4.572073 8.505811 2.162048 9.972982 5.820627 41 H 5.659583 9.383924 2.139944 9.782488 5.328591 42 H 1.081186 6.830490 4.884084 8.231096 3.149098 43 H 7.528472 1.079716 9.783717 2.942527 8.467949 44 H 3.131976 8.537503 5.763331 8.743889 1.080287 45 H 9.133832 2.734618 11.312910 2.160691 9.671368 46 H 7.397566 4.023470 8.789957 2.144554 7.166075 47 H 10.926261 5.077215 13.163931 3.406425 11.098931 48 H 9.545783 5.889412 11.089648 3.405707 9.021081 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808790 6.143352 8.076545 7.522090 8.388423 33 H 5.755073 4.908978 6.846545 6.150353 7.016351 34 H 6.962560 6.385355 8.189929 7.704131 8.516602 35 H 6.162555 4.636118 7.099717 5.818038 6.952368 36 H 7.643238 6.328636 8.696041 7.561455 8.660595 37 H 6.466061 5.532131 7.557640 6.772083 7.691289 38 H 6.936996 5.226504 7.792188 6.311367 7.520282 39 H 8.741370 6.936240 9.624969 8.014144 9.302234 40 H 11.144695 10.212318 12.378219 11.543041 12.560932 41 H 11.163372 9.420709 12.093969 10.500030 11.792791 42 H 9.247473 8.547057 10.396206 9.777021 10.636726 43 H 2.923158 4.302691 4.254191 5.302099 5.282163 44 H 9.916614 8.402468 10.679106 9.284987 10.390055 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339924 3.341167 0.000000 34 H 9.893793 2.573862 1.783483 0.000000 35 H 8.200748 3.061796 4.238092 4.687726 0.000000 36 H 9.943491 2.509400 4.736686 4.532748 1.778524 37 H 9.003756 2.491902 4.900987 4.835082 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434278 39 H 10.458427 4.277049 4.511723 4.671531 3.439436 40 H 13.925414 4.518389 6.127528 4.698698 6.488553 41 H 12.943042 5.762694 6.580690 6.223678 5.501799 42 H 11.942047 4.683706 3.643013 2.539146 6.703816 43 H 6.625244 5.171891 4.617355 5.172904 5.919778 44 H 11.413944 6.866887 4.775141 5.184956 7.118376 45 H 4.588771 6.832738 5.972515 6.974444 6.619799 46 H 4.605526 5.574617 4.396570 5.879895 3.792313 47 H 2.671225 8.955800 7.747510 9.034584 8.115526 48 H 2.672553 8.056067 6.631152 8.241803 6.046532 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791466 0.000000 39 H 3.052544 4.605687 2.415215 0.000000 40 H 5.022566 6.229375 5.996728 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506494 4.295010 42 H 6.219114 6.998024 4.581579 5.354634 4.198486 43 H 6.846024 5.664852 6.588525 8.267683 9.343642 44 H 7.141374 8.294926 3.774563 4.628932 6.596022 45 H 7.947486 6.666678 7.464470 9.246997 11.185463 46 H 5.505043 4.936397 4.298984 5.911028 9.446101 47 H 9.679168 8.465155 8.829159 10.685878 13.288418 48 H 7.813048 7.194304 6.398696 7.991239 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425418 7.478783 0.000000 44 H 5.536347 4.164859 9.324055 0.000000 45 H 11.601783 9.278630 2.277374 10.372206 0.000000 46 H 8.396529 7.964845 4.766832 7.606809 4.292403 47 H 13.148092 11.227634 4.714405 11.628779 2.464819 48 H 10.444476 10.192772 6.321572 9.266627 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959123092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3360 1626. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000020 -0.000002959 -0.000001629 2 9 -0.000000053 -0.000002278 -0.000001080 3 9 0.000000149 0.000001169 -0.000001375 4 8 0.000000023 0.000001339 0.000000434 5 7 -0.000000214 -0.000001172 0.000002308 6 7 0.000000063 -0.000000175 -0.000001037 7 7 -0.000000140 0.000000321 0.000003208 8 7 -0.000000306 -0.000001269 0.000003917 9 7 0.000000038 0.000002555 0.000001524 10 6 -0.000000023 0.000000024 -0.000000272 11 6 0.000000098 -0.000000365 -0.000001699 12 6 -0.000000057 -0.000001270 0.000001021 13 6 0.000000031 0.000000320 -0.000000461 14 6 0.000000255 0.000000983 -0.000002757 15 6 -0.000000063 -0.000001069 -0.000001394 16 6 0.000000023 -0.000000819 -0.000001011 17 6 0.000000121 0.000001797 -0.000000283 18 6 0.000000085 -0.000001060 -0.000000745 19 6 0.000000104 -0.000000592 -0.000001186 20 6 0.000000155 0.000002104 -0.000000649 21 6 -0.000000275 -0.000001752 0.000002765 22 6 -0.000000108 -0.000002584 -0.000001143 23 6 0.000000058 0.000000875 -0.000001124 24 6 0.000000004 -0.000000320 -0.000000333 25 6 -0.000000294 0.000000167 0.000004009 26 6 -0.000000109 -0.000001031 -0.000000346 27 6 0.000000060 0.000001165 0.000000235 28 6 0.000000010 -0.000000391 0.000000181 29 6 -0.000000041 0.000001977 0.000000619 30 6 -0.000000048 0.000001160 0.000000673 31 6 0.000000149 0.000001985 0.000001087 32 1 0.000000078 -0.000001291 -0.000002244 33 1 -0.000000144 -0.000001313 0.000001432 34 1 -0.000000163 -0.000002426 0.000000480 35 1 0.000000220 0.000001872 -0.000002251 36 1 0.000000261 0.000001430 -0.000002997 37 1 0.000000267 0.000000636 -0.000003859 38 1 -0.000000006 0.000001459 0.000001468 39 1 0.000000117 0.000002726 -0.000000024 40 1 0.000000010 -0.000001530 -0.000001596 41 1 0.000000179 0.000003243 -0.000000543 42 1 -0.000000256 -0.000002961 0.000002169 43 1 -0.000000128 -0.000003497 -0.000001036 44 1 -0.000000250 0.000000975 0.000004949 45 1 -0.000000043 -0.000002211 -0.000000793 46 1 0.000000068 0.000001833 0.000000234 47 1 -0.000000027 -0.000000932 0.000000071 48 1 0.000000101 0.000003152 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 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= -2.59D-11 DEPred=-1.16D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00362 0.00419 0.00579 0.00752 Eigenvalues --- 0.00883 0.01032 0.01337 0.01383 0.01494 Eigenvalues --- 0.01588 0.01815 0.01891 0.02096 0.02108 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02190 Eigenvalues --- 0.02205 0.02210 0.02213 0.02223 0.02239 Eigenvalues --- 0.02251 0.02269 0.02275 0.02282 0.02311 Eigenvalues --- 0.02480 0.02509 0.02524 0.02791 0.04018 Eigenvalues --- 0.04547 0.04876 0.05118 0.05254 0.05543 Eigenvalues --- 0.05650 0.05759 0.05924 0.06592 0.06696 Eigenvalues --- 0.07368 0.08299 0.08331 0.09285 0.12648 Eigenvalues --- 0.14702 0.15323 0.15919 0.15993 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16034 0.16060 0.16218 0.16435 0.17048 Eigenvalues --- 0.17551 0.19385 0.20614 0.21958 0.22287 Eigenvalues --- 0.22598 0.22911 0.23465 0.24057 0.24096 Eigenvalues --- 0.24256 0.24545 0.24905 0.25001 0.25086 Eigenvalues --- 0.25185 0.25646 0.25909 0.26160 0.27434 Eigenvalues --- 0.28416 0.28536 0.29406 0.30173 0.31587 Eigenvalues --- 0.32588 0.33271 0.33811 0.34091 0.34487 Eigenvalues --- 0.34538 0.34576 0.34595 0.34903 0.35211 Eigenvalues --- 0.35452 0.35481 0.35522 0.35601 0.35606 Eigenvalues --- 0.35645 0.35718 0.35922 0.36123 0.36304 Eigenvalues --- 0.37174 0.39724 0.40847 0.41949 0.42742 Eigenvalues --- 0.43115 0.43978 0.44547 0.45829 0.46257 Eigenvalues --- 0.46614 0.46785 0.47436 0.47490 0.47708 Eigenvalues --- 0.48037 0.49447 0.49687 0.50827 0.52520 Eigenvalues --- 0.52928 0.53725 0.55119 0.56645 0.61252 Eigenvalues --- 0.64480 0.67142 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.90129405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92858793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 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2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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-0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.558465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575250 2.611124 2 9 0 -3.549021 -0.892828 1.752684 3 9 0 -6.948395 -0.977049 -1.461344 4 8 0 -0.786720 0.285436 -1.240520 5 7 0 -2.176589 2.001767 0.771955 6 7 0 1.562170 -1.048757 0.241950 7 7 0 -1.970199 2.735668 -0.340501 8 7 0 -3.793275 3.475004 0.761682 9 7 0 8.674546 0.822519 -1.718262 10 6 0 -1.503634 -0.190083 -0.129140 11 6 0 -0.871354 -1.552352 0.278041 12 6 0 -1.367127 0.826957 1.029346 13 6 0 -2.977646 -0.400925 -0.488533 14 6 0 -0.777678 -2.496304 -0.923286 15 6 0 0.491063 -1.368079 0.895017 16 6 0 -3.933644 -0.747352 0.463655 17 6 0 -3.427249 -0.257164 -1.801621 18 6 0 2.658349 -0.942780 1.073578 19 6 0 -5.271761 -0.946257 0.173239 20 6 0 -4.761797 -0.448911 -2.146734 21 6 0 -3.273834 2.445876 1.406107 22 6 0 2.401171 -1.189140 2.394520 23 6 0 -5.660463 -0.789935 -1.148821 24 6 0 3.961484 -0.574991 0.488681 25 6 0 -2.963047 3.608050 -0.300693 26 6 0 5.147307 -0.667953 1.228084 27 6 0 4.015774 -0.122084 -0.835230 28 6 0 6.361379 -0.307482 0.665588 29 6 0 5.226182 0.239309 -1.407620 30 6 0 6.402990 0.149078 -0.656893 31 6 0 7.661393 0.522216 -1.245581 32 1 0 -1.530171 -1.985183 1.038840 33 1 0 -0.318868 1.128068 1.100296 34 1 0 -1.690845 0.404725 1.980786 35 1 0 -0.106672 -2.071761 -1.670543 36 1 0 -1.762966 -2.646169 -1.370722 37 1 0 -0.385881 -3.465405 -0.607101 38 1 0 -1.007179 1.226953 -1.351369 39 1 0 -2.700779 0.003008 -2.562542 40 1 0 -5.980665 -1.210174 0.947680 41 1 0 -5.109322 -0.338294 -3.166648 42 1 0 -3.641041 1.995448 2.317829 43 1 0 3.078630 -1.157004 3.234641 44 1 0 -3.084658 4.365029 -1.061754 45 1 0 5.127642 -1.037513 2.247867 46 1 0 3.095193 -0.057213 -1.403556 47 1 0 7.278759 -0.382306 1.238544 48 1 0 5.267618 0.592403 -2.431944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723051 4.678976 0.000000 4 O 4.542644 4.240034 6.293558 0.000000 5 N 4.969734 3.350235 6.052364 2.987906 0.000000 6 N 2.561670 5.332064 8.679635 3.081408 4.854371 7 N 5.886804 4.476615 6.310546 2.866059 1.348617 8 N 7.035490 4.485498 5.892147 4.818872 2.187283 9 N 9.349405 12.822071 15.728343 9.488533 11.195488 10 C 3.804278 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566910 2.870808 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829037 14 C 3.956150 4.172804 6.377726 2.799786 5.006340 15 C 1.746748 4.157372 7.813506 2.987869 4.299694 16 C 5.211785 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244607 9.935619 4.328056 5.669034 19 C 6.519923 2.337805 2.341775 4.861211 4.316179 20 C 7.362225 4.107718 2.351574 4.142671 4.605200 21 C 5.809638 3.367905 5.782827 4.225857 1.342880 22 C 1.716806 5.992040 10.115684 5.054754 5.811238 23 C 7.466655 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622757 11.090073 5.126004 6.663022 25 C 7.005415 4.981729 6.184920 4.081597 2.085482 26 C 4.705203 8.715038 12.394941 6.497356 7.808643 27 C 4.970295 8.032277 11.015262 4.836764 6.740856 28 C 6.079880 9.987014 13.495268 7.421599 8.845385 29 C 6.288638 9.395395 12.235307 6.015400 7.915669 30 C 6.759822 10.292432 13.422921 7.214648 8.892876 31 C 8.194241 11.690395 14.688099 8.451432 10.151128 32 H 2.793713 2.403866 6.051811 3.302108 4.047821 33 H 3.273665 3.865685 7.412432 2.531469 2.079010 34 H 3.199759 2.277826 6.434236 3.347908 2.061010 35 H 4.393195 4.995811 6.931907 2.490735 5.181117 36 H 4.824829 4.002483 5.448197 3.092623 5.134731 37 H 3.899070 4.710860 7.070236 3.825010 5.915945 38 H 5.158956 4.537574 6.337805 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922842 40 H 6.935439 2.581013 2.606578 5.831135 4.981811 41 H 8.315991 5.190557 2.588100 4.773248 5.439614 42 H 5.661336 2.944485 5.835792 4.871667 2.129410 43 H 2.453882 6.796451 11.073658 6.086759 6.607570 44 H 7.963890 5.981785 6.604993 4.685675 3.126034 45 H 4.432968 8.691986 12.632995 6.992762 8.047815 46 H 4.894649 7.403086 10.085788 3.900415 6.063326 47 H 6.784592 10.851995 14.493275 8.464254 9.762433 48 H 7.113971 9.871684 12.354604 6.178085 8.226025 6 7 8 9 10 6 N 0.000000 7 N 5.209487 0.000000 8 N 7.029604 2.255001 0.000000 9 N 7.611176 10.902705 12.985853 0.000000 10 C 3.205336 2.970249 4.412356 10.351136 0.000000 11 C 2.485347 4.469583 5.834881 10.037403 1.556069 12 C 3.566381 2.425563 3.601387 10.410791 1.547609 13 C 4.643622 3.297739 4.153446 11.780605 1.531774 14 C 2.987986 5.397711 6.898512 10.049434 2.544865 15 C 1.294501 4.942172 6.467518 8.865515 2.532862 16 C 5.508536 4.078384 4.235187 12.891537 2.562598 17 C 5.449505 3.635233 4.542420 12.150149 2.549900 18 C 1.380016 6.078985 7.825442 6.863329 4.397179 19 C 6.835045 4.972003 4.698908 14.184704 3.855128 20 C 6.786618 4.604024 4.979359 13.503164 3.841003 21 C 6.079034 2.198654 1.320684 12.456354 3.526878 22 C 2.314560 6.480226 7.924112 7.766401 4.755468 23 C 7.359868 5.167331 5.032506 14.436646 4.321898 24 C 2.458056 6.843455 8.752901 5.388561 5.513381 25 C 6.515973 1.322263 1.354851 12.049990 4.072484 26 C 3.737737 8.043879 9.864868 4.831551 6.804809 27 C 2.835350 6.651570 8.744737 4.834892 5.564804 28 C 4.874563 8.926824 10.836671 3.508616 7.905935 29 C 4.219619 7.691454 9.824775 3.511104 6.863622 30 C 5.067176 8.769313 10.818409 2.596150 7.931472 31 C 6.471570 9.924017 11.998229 1.157623 9.260212 32 H 3.327837 4.937879 5.917102 10.937141 2.141790 33 H 3.002270 2.717935 4.206456 9.429694 2.157013 34 H 3.964627 3.301471 3.915742 11.013576 2.200144 35 H 2.736640 5.324765 7.090370 9.246023 2.805019 36 H 4.026036 5.483473 6.792501 11.004283 2.764261 37 H 3.218071 6.405814 7.851954 10.085253 3.493645 38 H 3.784055 2.055598 4.157048 9.697112 1.936053 39 H 5.210002 3.597033 4.929378 11.436015 2.718803 40 H 7.577497 5.771734 5.173988 15.033772 4.716347 41 H 7.525430 5.224026 5.630719 13.908283 4.716928 42 H 6.375724 3.225888 2.152638 13.013051 3.915701 43 H 3.356719 7.309255 8.648358 7.730720 5.766030 44 H 7.252705 2.101676 2.149233 12.298751 4.911054 45 H 4.091017 8.444874 10.107142 5.636527 7.095218 46 H 2.457847 5.881196 8.038396 5.657044 4.773992 47 H 5.840954 9.887283 11.734401 3.484614 8.890328 48 H 4.855251 7.832861 10.030375 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865561 4.488810 17 C 3.540495 3.665215 1.395353 3.578470 4.884584 18 C 3.669231 4.397542 5.873520 4.266988 2.215827 19 C 4.443188 4.373028 2.449141 4.878708 5.823147 20 C 4.715152 4.820696 2.436212 4.643473 6.139190 21 C 4.798986 2.529501 3.432442 6.006830 5.383485 22 C 3.914183 4.486470 6.153450 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177272 6.507903 24 C 4.935172 5.536413 7.009763 5.305164 3.583004 25 C 5.598201 3.471374 4.013399 6.513570 6.174339 26 C 6.157030 6.686711 8.308606 6.563285 4.720351 27 C 5.212394 5.775201 7.007558 5.349940 4.119447 28 C 7.349307 7.819788 9.410532 7.634239 5.969767 29 C 6.575062 7.053783 8.279941 6.615474 5.505196 30 C 7.528947 7.979827 9.398255 7.657089 6.297704 31 C 8.912520 9.315704 10.705814 8.968459 7.718096 32 H 1.095536 2.816879 2.633995 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176298 2.632276 34 H 2.720489 1.090097 2.898701 4.205173 3.013711 35 H 2.156734 4.157007 3.525809 1.090357 2.726638 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724733 38 H 3.224587 2.440771 2.697631 3.754806 3.745019 39 H 3.719523 3.919079 2.131040 3.554158 4.901271 40 H 5.164355 5.043937 3.425743 5.676770 6.473868 41 H 5.594657 5.741794 3.423487 5.334118 6.994419 42 H 4.941537 2.862908 3.749448 6.235344 5.514707 43 H 4.949763 5.344547 7.149277 5.826938 3.494838 44 H 6.458263 4.454275 4.801495 7.240112 7.034434 45 H 6.335079 6.866081 8.578393 6.859817 4.841213 46 H 4.560340 5.158786 6.150999 4.602061 3.712587 47 H 8.289506 8.732550 10.400817 8.605154 6.867501 48 H 7.044925 7.487014 8.529240 6.954263 6.142283 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394152 4.197557 6.839908 4.125318 4.818350 22 C 6.637266 7.242007 1.368108 7.991681 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897049 7.742085 1.474970 9.246089 9.113558 25 C 4.527230 4.172307 7.361981 5.128010 4.806484 26 C 9.113415 9.103344 2.508847 10.476026 10.470325 27 C 8.079066 7.506714 2.481873 9.378410 8.881025 28 C 10.306395 10.094895 3.779219 11.661063 11.474067 29 C 9.400936 8.676612 3.761310 10.682298 10.038907 30 C 10.435767 9.905001 4.267204 11.755369 11.279614 31 C 11.788901 11.129897 5.705713 13.093354 12.493631 32 H 2.764010 3.827947 4.316423 3.978458 4.790765 33 H 4.121786 4.472363 3.626698 5.449166 5.724481 34 H 2.942637 4.214238 4.642659 4.232651 5.214965 35 H 4.577616 3.786314 4.055877 5.598609 4.952836 36 H 3.417937 2.943273 5.331432 4.193466 3.797779 37 H 4.595754 4.579258 4.296005 5.552194 5.533385 38 H 3.969432 2.874382 4.901449 5.023339 4.187873 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323632 4.699983 7.061420 3.989003 5.211842 43 H 7.551038 8.276479 2.211949 8.896383 9.535874 44 H 5.402230 4.693554 8.106454 5.875235 5.211909 45 H 9.239833 9.497024 2.735934 10.604715 10.837895 46 H 7.305294 6.537636 2.666694 8.560526 7.901774 47 H 11.245074 11.129999 4.657202 12.608269 12.507579 48 H 9.738720 8.758983 4.631820 10.965079 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763836 8.815019 0.000000 24 C 7.894120 2.538500 9.762657 0.000000 25 C 2.088158 7.684532 5.228541 8.128350 0.000000 26 C 8.980157 3.028774 11.066726 1.400548 9.295117 27 C 8.047135 3.765214 9.704325 1.400289 7.931177 28 C 10.048218 4.410190 12.167560 2.421230 10.159233 29 C 9.221511 4.947467 10.938252 2.420434 8.923966 30 C 10.157370 5.207351 12.109939 2.792412 9.990697 31 C 11.415388 6.621858 13.386670 4.230939 11.103779 32 H 4.775932 4.234029 4.824292 5.696454 5.927203 33 H 3.249917 3.800405 6.104908 4.647138 3.886485 34 H 2.646206 4.410916 5.194181 5.927483 4.133393 35 H 6.317098 4.857266 5.723623 4.842774 6.503507 36 H 5.993532 5.800002 4.322653 6.365256 6.457586 37 H 6.880154 4.686019 5.939092 5.334306 7.534549 38 H 3.771892 5.611242 5.075620 5.596463 3.255604 39 H 4.695335 7.212737 3.374477 7.350496 4.263927 40 H 4.572066 8.505819 2.162048 9.972987 5.820630 41 H 5.659568 9.383924 2.139944 9.782483 5.328585 42 H 1.081186 6.830506 4.884065 8.231120 3.149098 43 H 7.528484 1.079716 9.783722 2.942527 8.467950 44 H 3.131976 8.537502 5.763333 8.743898 1.080287 45 H 9.133857 2.734619 11.312912 2.160691 9.671384 46 H 7.397578 4.023469 8.789953 2.144554 7.166082 47 H 10.926294 5.077216 13.163933 3.406425 11.098954 48 H 9.545805 5.889412 11.089644 3.405707 9.021097 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808789 6.143352 8.076544 7.522090 8.388422 33 H 5.755092 4.908998 6.846567 6.150375 7.016374 34 H 6.962580 6.385372 8.189952 7.704150 8.516624 35 H 6.162549 4.636114 7.099709 5.818033 6.952361 36 H 7.643232 6.328633 8.696033 7.561450 8.660589 37 H 6.466051 5.532125 7.557628 6.772074 7.691277 38 H 6.936998 5.226505 7.792192 6.311370 7.520287 39 H 8.741366 6.936234 9.624965 8.014137 9.302228 40 H 11.144702 10.212321 12.378226 11.543044 12.560937 41 H 11.163368 9.420702 12.093964 10.500021 11.792783 42 H 9.247503 8.547078 10.396240 9.777047 10.636758 43 H 2.923160 4.302690 4.254193 5.302099 5.282164 44 H 9.916628 8.402478 10.679124 9.285001 10.390073 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339949 3.341162 0.000000 34 H 9.893817 2.573857 1.783483 0.000000 35 H 8.200740 3.061796 4.238098 4.687727 0.000000 36 H 9.943483 2.509400 4.736688 4.532744 1.778523 37 H 9.003744 2.491903 4.900989 4.835080 1.775137 38 H 8.697815 4.037876 2.548374 3.499531 3.434282 39 H 10.458421 4.277053 4.511723 4.671528 3.439436 40 H 13.925419 4.518390 6.127529 4.698697 6.488544 41 H 12.943034 5.762699 6.580690 6.223676 5.501795 42 H 11.942082 4.683696 3.643017 2.539146 6.703809 43 H 6.625245 5.171892 4.617356 5.172915 5.919777 44 H 11.413966 6.866886 4.775141 5.184956 7.118376 45 H 4.588772 6.832737 5.972531 6.974464 6.619792 46 H 4.605526 5.574617 4.396587 5.879908 3.792312 47 H 2.671225 8.955799 7.747533 9.034608 8.115518 48 H 2.672553 8.056067 6.631175 8.241822 6.046528 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946222 4.791469 0.000000 39 H 3.052551 4.605692 2.415215 0.000000 40 H 5.022555 6.229367 5.996731 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219099 6.998014 4.581575 5.354618 4.198471 43 H 6.846023 5.664851 6.588518 8.267680 9.343652 44 H 7.141375 8.294927 3.774562 4.628926 6.596027 45 H 7.947480 6.666667 7.464471 9.246994 11.185471 46 H 5.505042 4.936395 4.298984 5.911021 9.446101 47 H 9.679160 8.465141 8.829163 10.685874 13.288426 48 H 7.813044 7.194297 6.398701 7.991232 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138541 0.000000 43 H 10.425418 7.478802 0.000000 44 H 5.536343 4.164859 9.324053 0.000000 45 H 11.601781 9.278661 2.277378 10.372219 0.000000 46 H 8.396521 7.964858 4.766831 7.606813 4.292403 47 H 13.148087 11.227671 4.714407 11.628799 2.464819 48 H 10.444466 10.192796 6.321572 9.266641 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956412309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3388 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1619 869. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000003003 -0.000001629 2 9 -0.000000027 -0.000002262 -0.000001044 3 9 0.000000139 0.000001164 -0.000001353 4 8 -0.000000028 0.000001322 0.000000410 5 7 -0.000000174 -0.000000985 0.000002267 6 7 0.000000060 -0.000000152 -0.000000977 7 7 -0.000000308 0.000000070 0.000002992 8 7 -0.000000254 -0.000001090 0.000003952 9 7 0.000000038 0.000002600 0.000001571 10 6 0.000000069 -0.000000056 -0.000000157 11 6 0.000000042 -0.000000320 -0.000001735 12 6 -0.000000141 -0.000001327 0.000001022 13 6 0.000000070 0.000000345 -0.000000526 14 6 0.000000214 0.000001006 -0.000002777 15 6 0.000000083 -0.000001027 -0.000001411 16 6 0.000000004 -0.000000851 -0.000000953 17 6 0.000000110 0.000001786 -0.000000353 18 6 -0.000000044 -0.000001040 -0.000000823 19 6 0.000000001 -0.000000575 -0.000001273 20 6 0.000000140 0.000002096 -0.000000639 21 6 -0.000000210 -0.000001843 0.000002799 22 6 -0.000000028 -0.000002656 -0.000001127 23 6 0.000000135 0.000000921 -0.000001101 24 6 -0.000000018 -0.000000303 -0.000000346 25 6 -0.000000199 0.000000134 0.000004141 26 6 0.000000009 -0.000001065 -0.000000378 27 6 0.000000070 0.000001207 0.000000180 28 6 -0.000000013 -0.000000243 0.000000007 29 6 0.000000173 0.000001929 0.000000735 30 6 0.000000074 0.000001218 0.000000641 31 6 -0.000000180 0.000001854 0.000001177 32 1 0.000000070 -0.000001337 -0.000002240 33 1 -0.000000183 -0.000001274 0.000001389 34 1 -0.000000145 -0.000002408 0.000000505 35 1 0.000000233 0.000001886 -0.000002252 36 1 0.000000250 0.000001422 -0.000002997 37 1 0.000000280 0.000000648 -0.000003868 38 1 -0.000000003 0.000001453 0.000001472 39 1 0.000000131 0.000002694 -0.000000025 40 1 0.000000028 -0.000001517 -0.000001579 41 1 0.000000194 0.000003237 -0.000000536 42 1 -0.000000260 -0.000002904 0.000002238 43 1 -0.000000102 -0.000003506 -0.000001014 44 1 -0.000000270 0.000000970 0.000004948 45 1 -0.000000063 -0.000002207 -0.000000758 46 1 0.000000079 0.000001775 0.000000221 47 1 -0.000000083 -0.000000900 0.000000090 48 1 0.000000068 0.000003114 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001447 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 0.000000075 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= -9.55D-12 DEPred=-3.56D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00208 0.00307 0.00393 0.00684 0.00773 Eigenvalues --- 0.00898 0.01038 0.01346 0.01394 0.01496 Eigenvalues --- 0.01596 0.01812 0.01913 0.02097 0.02106 Eigenvalues --- 0.02150 0.02155 0.02184 0.02189 0.02193 Eigenvalues --- 0.02203 0.02210 0.02214 0.02225 0.02239 Eigenvalues --- 0.02251 0.02269 0.02275 0.02282 0.02312 Eigenvalues --- 0.02488 0.02503 0.02605 0.02792 0.04018 Eigenvalues --- 0.04546 0.04876 0.05145 0.05286 0.05542 Eigenvalues --- 0.05650 0.05759 0.05929 0.06680 0.06772 Eigenvalues --- 0.07397 0.08331 0.08397 0.09287 0.12661 Eigenvalues --- 0.14708 0.15404 0.15921 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16031 0.16059 0.16210 0.16470 0.17112 Eigenvalues --- 0.17479 0.19419 0.20661 0.21961 0.22296 Eigenvalues --- 0.22599 0.22969 0.23461 0.24029 0.24058 Eigenvalues --- 0.24214 0.24573 0.24901 0.24998 0.25092 Eigenvalues --- 0.25236 0.25664 0.25903 0.26175 0.27455 Eigenvalues --- 0.28434 0.28628 0.29409 0.30283 0.31584 Eigenvalues --- 0.32595 0.33213 0.33855 0.34108 0.34486 Eigenvalues --- 0.34540 0.34578 0.34593 0.34893 0.35227 Eigenvalues --- 0.35450 0.35481 0.35523 0.35601 0.35610 Eigenvalues --- 0.35668 0.35734 0.35920 0.36130 0.36269 Eigenvalues --- 0.37247 0.39750 0.40875 0.41942 0.42745 Eigenvalues --- 0.43110 0.43987 0.44640 0.45816 0.46321 Eigenvalues --- 0.46620 0.46822 0.47460 0.47487 0.47705 Eigenvalues --- 0.48038 0.49422 0.49706 0.51338 0.52652 Eigenvalues --- 0.53004 0.53719 0.55306 0.56620 0.61257 Eigenvalues --- 0.64184 0.67306 1.30184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.42699968D-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= 2.08481900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53767 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-7.037139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742409 -1.575358 2.611086 2 9 0 -3.548993 -0.892804 1.752696 3 9 0 -6.948436 -0.977009 -1.461260 4 8 0 -0.786738 0.285382 -1.240579 5 7 0 -2.176531 2.001754 0.771915 6 7 0 1.562155 -1.048782 0.241933 7 7 0 -1.970163 2.735633 -0.340559 8 7 0 -3.793138 3.475078 0.761717 9 7 0 8.674515 0.822661 -1.718184 10 6 0 -1.503634 -0.190116 -0.129178 11 6 0 -0.871368 -1.552391 0.278002 12 6 0 -1.367088 0.826930 1.029298 13 6 0 -2.977658 -0.400939 -0.488540 14 6 0 -0.777699 -2.496341 -0.923329 15 6 0 0.491048 -1.368134 0.894985 16 6 0 -3.933641 -0.747337 0.463674 17 6 0 -3.427285 -0.257188 -1.801621 18 6 0 2.658329 -0.942820 1.073568 19 6 0 -5.271768 -0.946224 0.173288 20 6 0 -4.761843 -0.448916 -2.146702 21 6 0 -3.273714 2.445930 1.406125 22 6 0 2.401149 -1.189228 2.394501 23 6 0 -5.660494 -0.789912 -1.148766 24 6 0 3.961463 -0.574995 0.488687 25 6 0 -2.962964 3.608067 -0.300706 26 6 0 5.147272 -0.667885 1.228120 27 6 0 4.015765 -0.122124 -0.835236 28 6 0 6.361342 -0.307379 0.665643 29 6 0 5.226171 0.239303 -1.407608 30 6 0 6.402965 0.149146 -0.656851 31 6 0 7.661365 0.522323 -1.245517 32 1 0 -1.530190 -1.985218 1.038799 33 1 0 -0.318821 1.128021 1.100227 34 1 0 -1.690798 0.404711 1.980747 35 1 0 -0.106684 -2.071802 -1.670580 36 1 0 -1.762987 -2.646192 -1.370770 37 1 0 -0.385916 -3.465448 -0.607146 38 1 0 -1.007179 1.226904 -1.351426 39 1 0 -2.700826 0.002965 -2.562559 40 1 0 -5.980658 -1.210119 0.947749 41 1 0 -5.109388 -0.338306 -3.166611 42 1 0 -3.640896 1.995535 2.317873 43 1 0 3.078606 -1.157117 3.234625 44 1 0 -3.084579 4.365043 -1.061770 45 1 0 5.127601 -1.037409 2.247917 46 1 0 3.095195 -0.057305 -1.403586 47 1 0 7.278710 -0.382144 1.238626 48 1 0 5.267615 0.592371 -2.431941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429316 0.000000 3 F 8.723022 4.678976 0.000000 4 O 4.542683 4.240032 6.293556 0.000000 5 N 4.969758 3.350232 6.052370 2.987907 0.000000 6 N 2.561669 5.332032 8.679641 3.081417 4.854320 7 N 5.886842 4.476604 6.310537 2.866053 1.348616 8 N 7.035500 4.485537 5.892249 4.818899 2.187283 9 N 9.349405 12.822012 15.728364 9.488524 11.195359 10 C 3.804294 2.866829 5.660345 1.405436 2.463545 11 C 2.836915 3.127212 6.347193 2.385510 3.818292 12 C 3.566934 2.870801 6.372482 2.404666 1.449709 13 C 4.982553 2.364634 4.128574 2.415932 2.829043 14 C 3.956138 4.172830 6.377753 2.799771 5.006341 15 C 1.746747 4.157348 7.813501 2.987890 4.299683 16 C 5.211760 1.353032 3.584286 3.724780 3.277187 17 C 6.212560 3.612754 3.610054 2.753477 3.645585 18 C 2.536694 6.244563 9.935616 4.328076 5.668984 19 C 6.519892 2.337806 2.341775 4.861210 4.316181 20 C 7.362216 4.107719 2.351574 4.142670 4.605209 21 C 5.809642 3.367942 5.782904 4.225879 1.342879 22 C 1.716806 5.991992 10.115665 5.054790 5.811223 23 C 7.466631 3.589917 1.338452 4.991811 4.860083 24 C 3.983417 7.622707 11.090077 5.126014 6.662944 25 C 7.005442 4.981740 6.184965 4.081611 2.085482 26 C 4.705201 8.714975 12.394938 6.497359 7.808533 27 C 4.970300 8.032241 11.015282 4.836776 6.740795 28 C 6.079878 9.986948 13.495270 7.421597 8.845262 29 C 6.288642 9.395355 12.235332 6.015405 7.915589 30 C 6.759824 10.292378 13.422936 7.214647 8.892766 31 C 8.194242 11.690338 14.688119 8.451427 10.151007 32 H 2.793704 2.403868 6.051790 3.302107 4.047831 33 H 3.273708 3.865677 7.412433 2.531473 2.079010 34 H 3.199765 2.277815 6.434230 3.347910 2.061009 35 H 4.393185 4.995833 6.931952 2.490722 5.181111 36 H 4.824818 4.002528 5.448234 3.092594 5.134737 37 H 3.899047 4.710882 7.070256 3.825000 5.915946 38 H 5.158995 4.537571 6.337809 0.973316 2.544868 39 H 6.411986 4.488119 4.496154 2.343314 3.922851 40 H 6.935396 2.581012 2.606580 5.831132 4.981810 41 H 8.315985 5.190557 2.588100 4.773248 5.439625 42 H 5.661327 2.944550 5.835896 4.871695 2.129411 43 H 2.453883 6.796399 11.073633 6.086800 6.607562 44 H 7.963923 5.981794 6.605036 4.685689 3.126034 45 H 4.432966 8.691917 12.632985 6.992766 8.047697 46 H 4.894657 7.403067 10.085817 3.900438 6.063301 47 H 6.784588 10.851921 14.493272 8.464248 9.762293 48 H 7.113976 9.871651 12.354638 6.178088 8.225956 6 7 8 9 10 6 N 0.000000 7 N 5.209450 0.000000 8 N 7.029555 2.255001 0.000000 9 N 7.611178 10.902591 12.985669 0.000000 10 C 3.205322 2.970243 4.412388 10.351106 0.000000 11 C 2.485348 4.469578 5.834909 10.037406 1.556068 12 C 3.566328 2.425563 3.601389 10.410690 1.547609 13 C 4.643618 3.297731 4.153511 11.780593 1.531774 14 C 2.988006 5.397699 6.898557 10.049474 2.544864 15 C 1.294500 4.942169 6.467512 8.865516 2.532863 16 C 5.508521 4.078372 4.235252 12.891509 2.562596 17 C 5.449518 3.635228 4.542505 12.150169 2.549901 18 C 1.380016 6.078957 7.825375 6.863330 4.397170 19 C 6.835036 4.971992 4.698989 14.184690 3.855128 20 C 6.786632 4.604018 4.979459 13.503195 3.841004 21 C 6.078979 2.198654 1.320685 12.456183 3.526907 22 C 2.314559 6.480237 7.924073 7.766402 4.755472 23 C 7.359871 5.167321 5.032603 14.436658 4.321897 24 C 2.458057 6.843398 8.752798 5.388561 5.513363 25 C 6.515934 1.322264 1.354850 12.049840 4.072501 26 C 3.737742 8.043791 9.864715 4.831550 6.804784 27 C 2.835347 6.651527 8.744660 4.834891 5.564792 28 C 4.874567 8.926721 10.836497 3.508617 7.905905 29 C 4.219617 7.691390 9.824670 3.511103 6.863605 30 C 5.067178 8.769221 10.818257 2.596149 7.931447 31 C 6.471573 9.923912 11.998058 1.157622 9.260184 32 H 3.327838 4.937879 5.917139 10.937146 2.141790 33 H 3.002201 2.717943 4.206440 9.429570 2.157013 34 H 3.964570 3.301470 3.915740 11.013468 2.200143 35 H 2.736659 5.324748 7.090408 9.246062 2.805019 36 H 4.026052 5.483457 6.792566 11.004321 2.764258 37 H 3.218103 6.405804 7.851997 10.085321 3.493644 38 H 3.784047 2.055591 4.157069 9.697068 1.936054 39 H 5.210023 3.597030 4.929454 11.436050 2.718803 40 H 7.577481 5.771722 5.174062 15.033745 4.716345 41 H 7.525452 5.224022 5.630823 13.908335 4.716929 42 H 6.375667 3.225888 2.152637 13.012868 3.915739 43 H 3.356719 7.309276 8.648316 7.730721 5.766037 44 H 7.252674 2.101677 2.149232 12.298604 4.911068 45 H 4.091027 8.444780 10.106973 5.636526 7.095193 46 H 2.457839 5.881189 8.038370 5.657042 4.773991 47 H 5.840959 9.887164 11.734199 3.484617 8.890294 48 H 4.855247 7.832808 10.030288 3.488475 7.194777 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899264 3.069132 0.000000 15 C 1.506917 2.879065 3.857658 2.487738 0.000000 16 C 3.171766 3.063567 1.393056 3.865587 4.488797 17 C 3.540494 3.665218 1.395354 3.578479 4.884590 18 C 3.669232 4.397494 5.873514 4.267004 2.215827 19 C 4.443188 4.373025 2.449141 4.878738 5.823135 20 C 4.715151 4.820698 2.436211 4.643490 6.139194 21 C 4.799010 2.529503 3.432501 6.006870 5.383473 22 C 3.914183 4.486456 6.153445 4.777197 2.434962 23 C 5.054974 5.078531 2.790127 5.177297 6.507897 24 C 4.935174 5.536344 7.009755 5.305188 3.583005 25 C 5.598215 3.471377 4.013431 6.513589 6.174338 26 C 6.157037 6.686620 8.308590 6.563328 4.720355 27 C 5.212392 5.775144 7.007560 5.349950 4.119445 28 C 7.349314 7.819688 9.410516 7.634284 5.969769 29 C 6.575061 7.053714 8.279940 6.615492 5.505195 30 C 7.528951 7.979737 9.398245 7.657125 6.297705 31 C 8.912524 9.315607 10.705804 8.968498 7.718097 32 H 1.095536 2.816890 2.633983 2.162737 2.118226 33 H 2.857617 1.092955 3.454173 4.176284 2.632262 34 H 2.720488 1.090097 2.898699 4.205176 3.013687 35 H 2.156733 4.156995 3.525832 1.090357 2.726639 36 H 2.170214 4.240240 2.700910 1.092451 3.442056 37 H 2.163085 4.697357 4.015272 1.092078 2.724737 38 H 3.224587 2.440770 2.697634 3.754795 3.745033 39 H 3.719520 3.919082 2.131040 3.554155 4.901284 40 H 5.164354 5.043932 3.425742 5.676802 6.473850 41 H 5.594656 5.741797 3.423487 5.334132 6.994426 42 H 4.941573 2.862913 3.749523 6.235402 5.514693 43 H 4.949763 5.344539 7.149272 5.826936 3.494838 44 H 6.458276 4.454277 4.801522 7.240128 7.034438 45 H 6.335092 6.865986 8.578374 6.859872 4.841221 46 H 4.560333 5.158756 6.151011 4.602049 3.712584 47 H 8.289514 8.732439 10.400795 8.605208 6.867504 48 H 7.044920 7.486953 8.529243 6.954270 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623010 6.765464 0.000000 19 C 1.383641 2.788754 7.981037 0.000000 20 C 2.754821 1.391721 8.103891 2.426869 0.000000 21 C 3.394212 4.197626 6.839836 4.125386 4.818427 22 C 6.637238 7.242015 1.368109 7.991651 8.513463 23 C 2.363005 2.386888 8.611908 1.386855 1.385542 24 C 7.897024 7.742100 1.474971 9.246071 9.113575 25 C 4.527255 4.172353 7.361938 5.128042 4.806535 26 C 9.113379 9.103353 2.508847 10.475998 10.470337 27 C 8.079054 7.506739 2.481875 9.378407 8.881055 28 C 10.306358 10.094906 3.779218 11.661036 11.474083 29 C 9.400921 8.676638 3.761311 10.682295 10.038941 30 C 10.435741 9.905020 4.267205 11.755354 11.279640 31 C 11.788874 11.129917 5.705714 13.093340 12.493660 32 H 2.764000 3.827929 4.316422 3.978444 4.790744 33 H 4.121783 4.472368 3.626640 5.449164 5.724485 34 H 2.942630 4.214238 4.642598 4.232644 5.214963 35 H 4.577646 3.786342 4.055891 5.598648 4.952874 36 H 3.417978 2.943274 5.331444 4.193513 3.797794 37 H 4.595774 4.579262 4.296031 5.552217 5.533394 38 H 3.969432 2.874389 4.901454 5.023340 4.187880 39 H 3.352741 1.083720 6.544957 3.872410 2.150564 40 H 2.153781 3.871282 8.644037 1.082569 3.411828 41 H 3.837793 2.167775 8.870287 3.398655 1.083160 42 H 3.323718 4.700066 7.061336 3.989102 5.211938 43 H 7.551006 8.276488 2.211950 8.896347 9.535873 44 H 5.402251 4.693596 8.106422 5.875263 5.211957 45 H 9.239792 9.497029 2.735935 10.604681 10.837901 46 H 7.305295 6.537670 2.666698 8.560536 7.901812 47 H 11.245031 11.130006 4.657201 12.608236 12.507591 48 H 9.738712 8.759014 4.631822 10.965084 10.087402 21 22 23 24 25 21 C 0.000000 22 C 6.811412 0.000000 23 C 4.763912 8.815003 0.000000 24 C 7.894015 2.538501 9.762658 0.000000 25 C 2.088157 7.684523 5.228584 8.128274 0.000000 26 C 8.980008 3.028768 11.066720 1.400548 9.294999 27 C 8.047055 3.765221 9.704340 1.400290 7.931122 28 C 10.048051 4.410185 12.167557 2.421229 10.159095 29 C 9.221407 4.947472 10.938270 2.420435 8.923885 30 C 10.157224 5.207352 12.109948 2.792413 9.990576 31 C 11.415228 6.621859 13.386681 4.230940 11.103641 32 H 4.775969 4.234024 4.824272 5.696456 5.927222 33 H 3.249900 3.800399 6.104908 4.647050 3.886481 34 H 2.646203 4.410880 5.194176 5.927404 4.133391 35 H 6.317127 4.857268 5.723664 4.842797 6.503522 36 H 5.993592 5.800003 4.322687 6.365277 6.457611 37 H 6.880191 4.686021 5.939110 5.334348 7.534567 38 H 3.771908 5.611271 5.075623 5.596451 3.255617 39 H 4.695394 7.212760 3.374477 7.350525 4.263972 40 H 4.572127 8.505775 2.162049 9.972958 5.820656 41 H 5.659645 9.383933 2.139944 9.782513 5.328640 42 H 1.081186 6.830439 4.884166 8.231003 3.149097 43 H 7.528435 1.079716 9.783701 2.942529 8.467946 44 H 3.131975 8.537503 5.763372 8.743832 1.080287 45 H 9.133693 2.734606 11.312899 2.160693 9.671254 46 H 7.397544 4.023482 8.789979 2.144555 7.166072 47 H 10.926102 5.077207 13.163924 3.406425 11.098793 48 H 9.545717 5.889419 11.089671 3.405707 9.021031 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385752 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399692 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438527 32 H 6.808797 6.143349 8.076551 7.522089 8.388426 33 H 5.754982 4.908922 6.846445 6.150284 7.016262 34 H 6.962479 6.385309 8.189842 7.704074 8.516527 35 H 6.162590 4.636123 7.099753 5.818050 6.952395 36 H 7.643272 6.328640 8.696076 7.561466 8.660621 37 H 6.466122 5.532145 7.557703 6.772108 7.691337 38 H 6.936970 5.226499 7.792156 6.311352 7.520255 39 H 8.741392 6.936272 9.624992 8.014177 9.302263 40 H 11.144660 10.212308 12.378185 11.543030 12.560910 41 H 11.163394 9.420746 12.093998 10.500072 11.792828 42 H 9.247338 8.546989 10.396059 9.776934 10.636601 43 H 2.923147 4.302702 4.254184 5.302108 5.282165 44 H 9.916519 8.402432 10.678994 9.284929 10.389959 45 H 1.084859 3.402904 2.135100 3.873315 3.387055 46 H 3.392596 1.083822 3.874527 2.151523 3.397290 47 H 2.150531 3.874961 1.084188 3.406122 2.154537 48 H 3.872825 2.151069 3.405997 1.084266 2.153234 31 32 33 34 35 31 C 0.000000 32 H 9.797477 0.000000 33 H 8.339830 3.341175 0.000000 34 H 9.893713 2.573873 1.783483 0.000000 35 H 8.200778 3.061797 4.238071 4.687720 0.000000 36 H 9.943520 2.509402 4.736678 4.532757 1.778524 37 H 9.003809 2.491903 4.900978 4.835084 1.775137 38 H 8.697776 4.037876 2.548375 3.499530 3.434271 39 H 10.458457 4.277036 4.511728 4.671529 3.439455 40 H 13.925393 4.518377 6.127523 4.698687 6.488583 41 H 12.943084 5.762677 6.580695 6.223675 5.501833 42 H 11.941910 4.683749 3.642997 2.539145 6.703853 43 H 6.625246 5.171886 4.617361 5.172884 5.919777 44 H 11.413833 6.866901 4.775140 5.184956 7.118391 45 H 4.588770 6.832751 5.972419 6.974356 6.619843 46 H 4.605525 5.574610 4.396542 5.879872 3.792297 47 H 2.671227 8.955808 7.747402 9.034487 8.115570 48 H 2.672555 8.056063 6.631093 8.241755 6.046535 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946200 4.791460 0.000000 39 H 3.052529 4.605685 2.415224 0.000000 40 H 5.022608 6.229394 5.996730 4.954910 0.000000 41 H 4.444073 6.216195 4.751094 2.506496 4.295012 42 H 6.219185 6.998069 4.581595 5.354688 4.198564 43 H 6.846022 5.664848 6.588555 8.267705 9.343600 44 H 7.141394 8.294942 3.774574 4.628970 6.596050 45 H 7.947532 6.666755 7.464443 9.247016 11.185422 46 H 5.505029 4.936384 4.298999 5.911066 9.446103 47 H 9.679211 8.465230 8.829120 10.685899 13.288378 48 H 7.813049 7.194316 6.398686 7.991276 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138636 0.000000 43 H 10.425427 7.478727 0.000000 44 H 5.536398 4.164858 9.324061 0.000000 45 H 11.601801 9.278479 2.277346 10.372098 0.000000 46 H 8.396571 7.964818 4.766850 7.606814 4.292405 47 H 13.148118 11.227463 4.714390 11.628644 2.464815 48 H 10.444525 10.192701 6.321585 9.266583 4.957505 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489779 4.297353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890435 0.0620368 0.0600057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954963086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 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 0.000000439 -0.000003037 -0.000001350 2 9 -0.000000185 -0.000002333 -0.000001347 3 9 0.000000368 0.000001247 -0.000001261 4 8 0.000000324 0.000001393 0.000000887 5 7 0.000000675 -0.000000756 0.000002392 6 7 0.000000394 0.000000074 -0.000001737 7 7 -0.000000657 0.000000547 0.000003311 8 7 -0.000000837 -0.000001359 0.000004006 9 7 0.000000551 0.000002634 0.000001384 10 6 -0.000000187 0.000000296 -0.000000726 11 6 0.000000261 -0.000000748 -0.000001739 12 6 -0.000000292 -0.000001343 0.000000960 13 6 0.000000448 0.000000542 -0.000000060 14 6 0.000000489 0.000001204 -0.000002602 15 6 -0.000000654 -0.000001026 -0.000001352 16 6 -0.000000470 -0.000000886 -0.000001035 17 6 0.000000145 0.000001768 0.000000045 18 6 0.000000332 -0.000001222 -0.000000877 19 6 0.000000657 -0.000000533 -0.000000826 20 6 0.000000072 0.000002083 -0.000000466 21 6 -0.000000890 -0.000001746 0.000003003 22 6 -0.000000435 -0.000002347 -0.000001165 23 6 -0.000000308 0.000000723 -0.000001581 24 6 -0.000000197 -0.000000135 -0.000000539 25 6 0.000000350 0.000000121 0.000003522 26 6 -0.000000734 -0.000001294 -0.000000095 27 6 -0.000000019 0.000000829 0.000001133 28 6 0.000000831 -0.000000045 -0.000000265 29 6 0.000000067 0.000002204 0.000000315 30 6 -0.000000034 0.000000953 0.000001140 31 6 -0.000000377 0.000001914 0.000001118 32 1 0.000000060 -0.000001347 -0.000002334 33 1 -0.000000201 -0.000001462 0.000001342 34 1 0.000000032 -0.000002459 0.000000376 35 1 0.000000119 0.000001811 -0.000002210 36 1 0.000000218 0.000001493 -0.000003014 37 1 0.000000238 0.000000571 -0.000003773 38 1 -0.000000215 0.000001301 0.000001412 39 1 0.000000079 0.000002680 -0.000000150 40 1 -0.000000118 -0.000001501 -0.000001805 41 1 0.000000179 0.000003228 -0.000000479 42 1 -0.000000047 -0.000003198 0.000002253 43 1 -0.000000296 -0.000003580 -0.000001062 44 1 -0.000000116 0.000000961 0.000004897 45 1 -0.000000093 -0.000002168 -0.000001077 46 1 -0.000000095 0.000001780 0.000000291 47 1 -0.000000097 -0.000000875 -0.000000156 48 1 0.000000225 0.000003040 0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 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 0.000000862 RMS 0.000000181 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= 5.91D-11 DEPred=-7.04D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00289 0.00305 0.00388 0.00607 0.00758 Eigenvalues --- 0.00884 0.01035 0.01355 0.01384 0.01493 Eigenvalues --- 0.01581 0.01817 0.01904 0.02096 0.02109 Eigenvalues --- 0.02150 0.02155 0.02183 0.02188 0.02192 Eigenvalues --- 0.02205 0.02211 0.02215 0.02226 0.02239 Eigenvalues --- 0.02251 0.02270 0.02275 0.02282 0.02313 Eigenvalues --- 0.02482 0.02510 0.02576 0.02792 0.04022 Eigenvalues --- 0.04557 0.04878 0.05169 0.05266 0.05545 Eigenvalues --- 0.05650 0.05761 0.05939 0.06566 0.06646 Eigenvalues --- 0.07377 0.08305 0.08347 0.09297 0.12645 Eigenvalues --- 0.14720 0.15365 0.15935 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16038 0.16060 0.16235 0.16531 0.17091 Eigenvalues --- 0.17523 0.19421 0.20639 0.21962 0.22282 Eigenvalues --- 0.22596 0.22936 0.23473 0.24056 0.24110 Eigenvalues --- 0.24260 0.24572 0.24907 0.25000 0.25090 Eigenvalues --- 0.25287 0.25726 0.25915 0.26177 0.27441 Eigenvalues --- 0.28462 0.28572 0.29404 0.30230 0.31603 Eigenvalues --- 0.32664 0.33390 0.33851 0.34104 0.34494 Eigenvalues --- 0.34541 0.34578 0.34604 0.34921 0.35223 Eigenvalues --- 0.35455 0.35481 0.35523 0.35604 0.35610 Eigenvalues --- 0.35677 0.35747 0.35920 0.36134 0.36314 Eigenvalues --- 0.37268 0.39730 0.40915 0.41957 0.42763 Eigenvalues --- 0.43107 0.43950 0.44551 0.45829 0.46384 Eigenvalues --- 0.46621 0.46797 0.47436 0.47488 0.47714 Eigenvalues --- 0.48043 0.49472 0.49836 0.51238 0.52691 Eigenvalues --- 0.53028 0.53731 0.55481 0.56680 0.61290 Eigenvalues --- 0.64567 0.68257 1.30299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.13427283D-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: 0.47545 0.52455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53767 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 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0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10380 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 -0.00001 -0.00001 -2.87870 D6 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.285805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575303 2.611105 2 9 0 -3.549008 -0.892808 1.752691 3 9 0 -6.948415 -0.977024 -1.461302 4 8 0 -0.786728 0.285410 -1.240549 5 7 0 -2.176558 2.001760 0.771937 6 7 0 1.562163 -1.048770 0.241941 7 7 0 -1.970187 2.735648 -0.340531 8 7 0 -3.793212 3.475033 0.761702 9 7 0 8.674532 0.822589 -1.718222 10 6 0 -1.503633 -0.190099 -0.129159 11 6 0 -0.871360 -1.552371 0.278020 12 6 0 -1.367104 0.826944 1.029322 13 6 0 -2.977651 -0.400930 -0.488536 14 6 0 -0.777688 -2.496322 -0.923309 15 6 0 0.491056 -1.368107 0.895001 16 6 0 -3.933643 -0.747339 0.463665 17 6 0 -3.427265 -0.257178 -1.801621 18 6 0 2.658339 -0.942800 1.073573 19 6 0 -5.271764 -0.946234 0.173264 20 6 0 -4.761818 -0.448914 -2.146718 21 6 0 -3.273773 2.445900 1.406119 22 6 0 2.401159 -1.189183 2.394510 23 6 0 -5.660477 -0.789920 -1.148794 24 6 0 3.961474 -0.574993 0.488684 25 6 0 -2.963014 3.608052 -0.300700 26 6 0 5.147290 -0.667920 1.228102 27 6 0 4.015769 -0.122104 -0.835232 28 6 0 6.361361 -0.307431 0.665616 29 6 0 5.226176 0.239306 -1.407613 30 6 0 6.402978 0.149112 -0.656871 31 6 0 7.661379 0.522269 -1.245549 32 1 0 -1.530181 -1.985201 1.038818 33 1 0 -0.318841 1.128046 1.100258 34 1 0 -1.690815 0.404719 1.980767 35 1 0 -0.106676 -2.071781 -1.670562 36 1 0 -1.762975 -2.646178 -1.370749 37 1 0 -0.385899 -3.465427 -0.607125 38 1 0 -1.007182 1.226927 -1.351400 39 1 0 -2.700800 0.002981 -2.562552 40 1 0 -5.980663 -1.210136 0.947715 41 1 0 -5.109352 -0.338303 -3.166630 42 1 0 -3.640963 1.995488 2.317856 43 1 0 3.078617 -1.157059 3.234633 44 1 0 -3.084633 4.365027 -1.061764 45 1 0 5.127622 -1.037463 2.247891 46 1 0 3.095194 -0.057259 -1.403569 47 1 0 7.278735 -0.382226 1.238584 48 1 0 5.267616 0.592388 -2.431941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542662 4.240033 6.293557 0.000000 5 N 4.969743 3.350227 6.052365 2.987907 0.000000 6 N 2.561670 5.332050 8.679638 3.081412 4.854345 7 N 5.886823 4.476601 6.310532 2.866056 1.348616 8 N 7.035491 4.485503 5.892186 4.818886 2.187283 9 N 9.349405 12.822041 15.728353 9.488528 11.195423 10 C 3.804285 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127215 6.347193 2.385509 3.818291 12 C 3.566920 2.870804 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829039 14 C 3.956145 4.172823 6.377741 2.799777 5.006340 15 C 1.746747 4.157362 7.813504 2.987879 4.299688 16 C 5.211773 1.353031 3.584286 3.724781 3.277182 17 C 6.212557 3.612753 3.610054 2.753478 3.645582 18 C 2.536693 6.244586 9.935617 4.328065 5.669008 19 C 6.519908 2.337806 2.341775 4.861210 4.316176 20 C 7.362219 4.107718 2.351574 4.142671 4.605206 21 C 5.809635 3.367913 5.782863 4.225869 1.342880 22 C 1.716806 5.992016 10.115673 5.054771 5.811228 23 C 7.466642 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622733 11.090074 5.126008 6.662982 25 C 7.005427 4.981721 6.184928 4.081604 2.085482 26 C 4.705202 8.715008 12.394939 6.497356 7.808587 27 C 4.970296 8.032259 11.015271 4.836768 6.740824 28 C 6.079880 9.986982 13.495268 7.421596 8.845323 29 C 6.288639 9.395375 12.235319 6.015401 7.915628 30 C 6.759823 10.292405 13.422928 7.214646 8.892820 31 C 8.194242 11.690366 14.688108 8.451428 10.151067 32 H 2.793709 2.403872 6.051800 3.302107 4.047826 33 H 3.273687 3.865682 7.412433 2.531468 2.079011 34 H 3.199756 2.277822 6.434237 3.347908 2.061009 35 H 4.393190 4.995827 6.931932 2.490728 5.181115 36 H 4.824824 4.002512 5.448217 3.092607 5.134733 37 H 3.899060 4.710876 7.070247 3.825005 5.915945 38 H 5.158977 4.537570 6.337802 0.973316 2.544871 39 H 6.411977 4.488120 4.496154 2.343316 3.922851 40 H 6.935419 2.581013 2.606578 5.831134 4.981805 41 H 8.315986 5.190557 2.588100 4.773248 5.439622 42 H 5.661323 2.944508 5.835847 4.871681 2.129410 43 H 2.453882 6.796425 11.073644 6.086777 6.607562 44 H 7.963907 5.981775 6.604995 4.685682 3.126034 45 H 4.432967 8.691953 12.632990 6.992763 8.047756 46 H 4.894652 7.403076 10.085801 3.900424 6.063312 47 H 6.784591 10.851959 14.493273 8.464250 9.762363 48 H 7.113973 9.871667 12.354619 6.178085 8.225990 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029580 2.255001 0.000000 9 N 7.611177 10.902654 12.985766 0.000000 10 C 3.205329 2.970244 4.412369 10.351120 0.000000 11 C 2.485347 4.469579 5.834892 10.037404 1.556069 12 C 3.566354 2.425563 3.601388 10.410738 1.547609 13 C 4.643619 3.297728 4.153472 11.780598 1.531774 14 C 2.987995 5.397703 6.898531 10.049453 2.544864 15 C 1.294501 4.942172 6.467513 8.865515 2.532862 16 C 5.508530 4.078368 4.235206 12.891523 2.562597 17 C 5.449510 3.635226 4.542460 12.150158 2.549900 18 C 1.380016 6.078974 7.825409 6.863330 4.397173 19 C 6.835041 4.971987 4.698933 14.184697 3.855128 20 C 6.786623 4.604015 4.979404 13.503179 3.841003 21 C 6.079005 2.198654 1.320684 12.456269 3.526891 22 C 2.314560 6.480233 7.924091 7.766401 4.755468 23 C 7.359869 5.167317 5.032544 14.436652 4.321897 24 C 2.458056 6.843431 8.752852 5.388561 5.513371 25 C 6.515956 1.322264 1.354851 12.049923 4.072490 26 C 3.737740 8.043840 9.864795 4.831550 6.804795 27 C 2.835348 6.651552 8.744701 4.834892 5.564797 28 C 4.874565 8.926777 10.836588 3.508616 7.905919 29 C 4.219617 7.691426 9.824726 3.511104 6.863612 30 C 5.067176 8.769272 10.818336 2.596150 7.931459 31 C 6.471571 9.923969 11.998147 1.157623 9.260196 32 H 3.327837 4.937877 5.917117 10.937143 2.141790 33 H 3.002234 2.717941 4.206451 9.429628 2.157012 34 H 3.964595 3.301471 3.915741 11.013517 2.200144 35 H 2.736647 5.324756 7.090388 9.246040 2.805020 36 H 4.026042 5.483460 6.792528 11.004300 2.764259 37 H 3.218087 6.405808 7.851971 10.085287 3.493644 38 H 3.784054 2.055595 4.157060 9.697094 1.936053 39 H 5.210010 3.597032 4.929419 11.436032 2.718803 40 H 7.577491 5.771716 5.174007 15.033759 4.716347 41 H 7.525439 5.224019 5.630769 13.908308 4.716928 42 H 6.375692 3.225888 2.152638 13.012956 3.915719 43 H 3.356720 7.309267 8.648335 7.730721 5.766031 44 H 7.252693 2.101676 2.149233 12.298689 4.911058 45 H 4.091022 8.444832 10.107060 5.636525 7.095205 46 H 2.457841 5.881196 8.038385 5.657044 4.773989 47 H 5.840957 9.887230 11.734304 3.484613 8.890310 48 H 4.855248 7.832838 10.030335 3.488476 7.194783 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865578 4.488804 17 C 3.540492 3.665218 1.395353 3.578472 4.884585 18 C 3.669231 4.397516 5.873516 4.266995 2.215827 19 C 4.443189 4.373027 2.449141 4.878726 5.823142 20 C 4.715150 4.820698 2.436212 4.643480 6.139191 21 C 4.798996 2.529502 3.432469 6.006849 5.383477 22 C 3.914182 4.486460 6.153446 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177286 6.507900 24 C 4.935173 5.536376 7.009758 5.305175 3.583004 25 C 5.598205 3.471375 4.013407 6.513576 6.174339 26 C 6.157033 6.686663 8.308597 6.563306 4.720353 27 C 5.212392 5.775169 7.007558 5.349944 4.119446 28 C 7.349310 7.819735 9.410523 7.634261 5.969768 29 C 6.575061 7.053745 8.279939 6.615482 5.505195 30 C 7.528948 7.979779 9.398249 7.657106 6.297704 31 C 8.912521 9.315652 10.705808 8.968477 7.718096 32 H 1.095536 2.816886 2.633988 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632269 34 H 2.720488 1.090097 2.898702 4.205175 3.013695 35 H 2.156734 4.157001 3.525823 1.090357 2.726637 36 H 2.170214 4.240239 2.700903 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754799 3.745028 39 H 3.719519 3.919083 2.131040 3.554151 4.901275 40 H 5.164357 5.043935 3.425742 5.676791 6.473861 41 H 5.594654 5.741797 3.423487 5.334122 6.994420 42 H 4.941552 2.862909 3.749485 6.235371 5.514696 43 H 4.949763 5.344539 7.149272 5.826937 3.494838 44 H 6.458266 4.454276 4.801498 7.240116 7.034437 45 H 6.335085 6.866032 8.578383 6.859844 4.841217 46 H 4.560335 5.158767 6.151003 4.602053 3.712584 47 H 8.289510 8.732492 10.400805 8.605181 6.867503 48 H 7.044921 7.486980 8.529240 6.954265 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765456 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394174 4.197593 6.839870 4.125345 4.818390 22 C 6.637252 7.242009 1.368108 7.991666 8.513461 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897037 7.742091 1.474970 9.246080 9.113565 25 C 4.527229 4.172324 7.361963 5.128010 4.806501 26 C 9.113397 9.103347 2.508847 10.476012 10.470330 27 C 8.079059 7.506725 2.481873 9.378408 8.881039 28 C 10.306377 10.094899 3.779219 11.661050 11.474073 29 C 9.400928 8.676623 3.761310 10.682295 10.038922 30 C 10.435753 9.905009 4.267204 11.755361 11.279626 31 C 11.788886 11.129905 5.705713 13.093347 12.493644 32 H 2.764007 3.827935 4.316423 3.978453 4.790752 33 H 4.121785 4.472365 3.626667 5.449165 5.724483 34 H 2.942637 4.214241 4.642623 4.232651 5.214968 35 H 4.577635 3.786327 4.055882 5.598633 4.952855 36 H 3.417962 2.943270 5.331437 4.193494 3.797784 37 H 4.595767 4.579257 4.296019 5.552209 5.533387 38 H 3.969428 2.874381 4.901455 5.023335 4.187872 39 H 3.352740 1.083720 6.544943 3.872409 2.150564 40 H 2.153782 3.871281 8.644053 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323671 4.700028 7.061372 3.989050 5.211895 43 H 7.551021 8.276481 2.211949 8.896364 9.535871 44 H 5.402225 4.693566 8.106443 5.875230 5.211920 45 H 9.239813 9.497025 2.735935 10.604698 10.837897 46 H 7.305294 6.537651 2.666695 8.560530 7.901791 47 H 11.245053 11.130001 4.657202 12.608253 12.507584 48 H 9.738715 8.758997 4.631821 10.965081 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811432 0.000000 23 C 4.763871 8.815010 0.000000 24 C 7.894066 2.538500 9.762657 0.000000 25 C 2.088158 7.684529 5.228549 8.128316 0.000000 26 C 8.980081 3.028771 11.066723 1.400548 9.295064 27 C 8.047094 3.765217 9.704331 1.400289 7.931154 28 C 10.048133 4.410188 12.167558 2.421230 10.159171 29 C 9.221458 4.947469 10.938260 2.420434 8.923931 30 C 10.157296 5.207352 12.109943 2.792413 9.990642 31 C 11.415308 6.621859 13.386675 4.230940 11.103717 32 H 4.775948 4.234027 4.824282 5.696455 5.927209 33 H 3.249910 3.800400 6.104908 4.647091 3.886485 34 H 2.646204 4.410891 5.194183 5.927437 4.133392 35 H 6.317112 4.857265 5.723646 4.842784 6.503514 36 H 5.993560 5.800002 4.322671 6.365266 6.457592 37 H 6.880170 4.686021 5.939101 5.334328 7.534555 38 H 3.771901 5.611259 5.075616 5.596460 3.255611 39 H 4.695370 7.212746 3.374477 7.350509 4.263949 40 H 4.572087 8.505798 2.162048 9.972973 5.820625 41 H 5.659609 9.383926 2.139944 9.782496 5.328606 42 H 1.081186 6.830465 4.884117 8.231056 3.149097 43 H 7.528455 1.079716 9.783710 2.942528 8.467950 44 H 3.131976 8.537505 5.763335 8.743872 1.080287 45 H 9.133774 2.734614 11.312905 2.160692 9.671325 46 H 7.397560 4.023474 8.789965 2.144554 7.166080 47 H 10.926197 5.077213 13.163928 3.406425 11.098880 48 H 9.545761 5.889415 11.089656 3.405707 9.021070 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143350 8.076547 7.522089 8.388424 33 H 5.755035 4.908955 6.846503 6.150325 7.016314 34 H 6.962524 6.385334 8.189891 7.704106 8.516569 35 H 6.162567 4.636116 7.099729 5.818039 6.952375 36 H 7.643251 6.328634 8.696053 7.561456 8.660603 37 H 6.466087 5.532135 7.557666 6.772091 7.691307 38 H 6.936988 5.226505 7.792178 6.311364 7.520274 39 H 8.741377 6.936251 9.624977 8.014155 9.302244 40 H 11.144682 10.212314 12.378207 11.543037 12.560924 41 H 11.163379 9.420722 12.093979 10.500044 11.792803 42 H 9.247415 8.547029 10.396144 9.776986 10.636675 43 H 2.923154 4.302695 4.254189 5.302103 5.282165 44 H 9.916582 8.402462 10.679068 9.284973 10.390025 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339885 3.341171 0.000000 34 H 9.893759 2.573867 1.783483 0.000000 35 H 8.200756 3.061796 4.238083 4.687723 0.000000 36 H 9.943499 2.509401 4.736682 4.532751 1.778523 37 H 9.003776 2.491902 4.900984 4.835082 1.775137 38 H 8.697799 4.037876 2.548375 3.499531 3.434276 39 H 10.458437 4.277041 4.511726 4.671531 3.439442 40 H 13.925406 4.518386 6.127527 4.698696 6.488569 41 H 12.943057 5.762685 6.580692 6.223679 5.501812 42 H 11.941991 4.683720 3.643006 2.539144 6.703830 43 H 6.625246 5.171889 4.617357 5.172892 5.919775 44 H 11.413909 6.866889 4.775143 5.184956 7.118382 45 H 4.588771 6.832744 5.972474 6.974405 6.619815 46 H 4.605526 5.574612 4.396559 5.879884 3.792302 47 H 2.671226 8.955804 7.747465 9.034542 8.115542 48 H 2.672554 8.056064 6.631129 8.241783 6.046529 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946206 4.791464 0.000000 39 H 3.052532 4.605682 2.415217 0.000000 40 H 5.022587 6.229385 5.996726 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506494 4.295010 42 H 6.219141 6.998039 4.581586 5.354659 4.198513 43 H 6.846023 5.664851 6.588539 8.267690 9.343626 44 H 7.141376 8.294930 3.774567 4.628946 6.596017 45 H 7.947505 6.666711 7.464461 9.247003 11.185448 46 H 5.505032 4.936389 4.298993 5.911041 9.446101 47 H 9.679185 8.465187 8.829146 10.685885 13.288403 48 H 7.813043 7.194307 6.398696 7.991252 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138595 0.000000 43 H 10.425420 7.478755 0.000000 44 H 5.536359 4.164859 9.324061 0.000000 45 H 11.601789 9.278565 2.277363 10.372167 0.000000 46 H 8.396544 7.964834 4.766839 7.606819 4.292403 47 H 13.148101 11.227562 4.714400 11.628732 2.464818 48 H 10.444493 10.192745 6.321578 9.266620 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960557625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000068 -0.000003066 -0.000001668 2 9 -0.000000049 -0.000002266 -0.000001174 3 9 0.000000230 0.000001183 -0.000001335 4 8 0.000000071 0.000001302 0.000000478 5 7 0.000000026 -0.000001086 0.000002395 6 7 -0.000000072 -0.000000119 -0.000001078 7 7 -0.000000282 0.000000246 0.000003085 8 7 -0.000000141 -0.000001192 0.000003961 9 7 0.000000066 0.000002618 0.000001518 10 6 0.000000042 0.000000090 -0.000000337 11 6 0.000000181 -0.000000452 -0.000001654 12 6 -0.000000235 -0.000001303 0.000000947 13 6 0.000000168 0.000000335 -0.000000283 14 6 0.000000286 0.000000981 -0.000002724 15 6 -0.000000050 -0.000000985 -0.000001437 16 6 -0.000000163 -0.000000914 -0.000000884 17 6 0.000000050 0.000001797 -0.000000409 18 6 0.000000064 -0.000001085 -0.000000807 19 6 0.000000206 -0.000000556 -0.000001193 20 6 0.000000099 0.000002093 -0.000000626 21 6 -0.000000532 -0.000001717 0.000002757 22 6 -0.000000140 -0.000002563 -0.000001047 23 6 -0.000000020 0.000000868 -0.000001169 24 6 0.000000017 -0.000000316 -0.000000307 25 6 -0.000000296 0.000000175 0.000004023 26 6 0.000000029 -0.000001046 -0.000000273 27 6 0.000000101 0.000001176 0.000000154 28 6 0.000000101 -0.000000217 -0.000000121 29 6 0.000000275 0.000001985 0.000000703 30 6 0.000000084 0.000001192 0.000000642 31 6 -0.000000299 0.000001796 0.000001291 32 1 0.000000050 -0.000001306 -0.000002249 33 1 -0.000000147 -0.000001318 0.000001380 34 1 -0.000000128 -0.000002424 0.000000513 35 1 0.000000209 0.000001880 -0.000002251 36 1 0.000000218 0.000001435 -0.000003021 37 1 0.000000246 0.000000646 -0.000003847 38 1 -0.000000064 0.000001467 0.000001450 39 1 0.000000148 0.000002722 -0.000000060 40 1 0.000000005 -0.000001513 -0.000001637 41 1 0.000000199 0.000003241 -0.000000526 42 1 -0.000000190 -0.000002989 0.000002255 43 1 -0.000000107 -0.000003528 -0.000001008 44 1 -0.000000206 0.000000958 0.000004943 45 1 -0.000000083 -0.000002186 -0.000000819 46 1 0.000000014 0.000001775 0.000000237 47 1 -0.000000125 -0.000000889 0.000000047 48 1 0.000000076 0.000003078 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000071 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= -5.23D-11 DEPred=-6.29D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00311 0.00398 0.00641 0.00763 Eigenvalues --- 0.00894 0.01031 0.01358 0.01405 0.01497 Eigenvalues --- 0.01592 0.01816 0.01912 0.02097 0.02107 Eigenvalues --- 0.02150 0.02155 0.02184 0.02188 0.02192 Eigenvalues --- 0.02205 0.02211 0.02214 0.02224 0.02239 Eigenvalues --- 0.02253 0.02273 0.02276 0.02282 0.02316 Eigenvalues --- 0.02489 0.02509 0.02601 0.02792 0.04021 Eigenvalues --- 0.04558 0.04870 0.05190 0.05329 0.05544 Eigenvalues --- 0.05651 0.05763 0.05944 0.06667 0.06771 Eigenvalues --- 0.07399 0.08336 0.08390 0.09299 0.12655 Eigenvalues --- 0.14700 0.15505 0.15948 0.15996 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16037 0.16061 0.16227 0.16637 0.17167 Eigenvalues --- 0.17472 0.19551 0.20653 0.21962 0.22291 Eigenvalues --- 0.22609 0.23056 0.23475 0.24032 0.24071 Eigenvalues --- 0.24226 0.24556 0.24905 0.24998 0.25095 Eigenvalues --- 0.25325 0.25820 0.25929 0.26200 0.27488 Eigenvalues --- 0.28522 0.28696 0.29409 0.30373 0.31626 Eigenvalues --- 0.32710 0.33394 0.33926 0.34137 0.34495 Eigenvalues --- 0.34540 0.34579 0.34609 0.34917 0.35216 Eigenvalues --- 0.35453 0.35481 0.35526 0.35609 0.35612 Eigenvalues --- 0.35688 0.35822 0.35924 0.36149 0.36318 Eigenvalues --- 0.37395 0.39768 0.40969 0.41951 0.42769 Eigenvalues --- 0.43119 0.43994 0.44715 0.45812 0.46448 Eigenvalues --- 0.46625 0.46834 0.47464 0.47480 0.47720 Eigenvalues --- 0.48045 0.49500 0.49890 0.51754 0.52796 Eigenvalues --- 0.53261 0.53728 0.56234 0.56651 0.61375 Eigenvalues --- 0.64485 0.68859 1.30451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.57395692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63444 0.36556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 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D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.711852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575320 2.611100 2 9 0 -3.549007 -0.892810 1.752691 3 9 0 -6.948419 -0.977017 -1.461297 4 8 0 -0.786728 0.285402 -1.240554 5 7 0 -2.176550 2.001757 0.771935 6 7 0 1.562160 -1.048774 0.241939 7 7 0 -1.970178 2.735645 -0.340534 8 7 0 -3.793189 3.475046 0.761711 9 7 0 8.674524 0.822609 -1.718216 10 6 0 -1.503633 -0.190104 -0.129163 11 6 0 -0.871363 -1.552378 0.278016 12 6 0 -1.367100 0.826938 1.029318 13 6 0 -2.977652 -0.400932 -0.488537 14 6 0 -0.777692 -2.496329 -0.923313 15 6 0 0.491053 -1.368116 0.894997 16 6 0 -3.933643 -0.747339 0.463665 17 6 0 -3.427268 -0.257178 -1.801622 18 6 0 2.658336 -0.942805 1.073572 19 6 0 -5.271766 -0.946231 0.173266 20 6 0 -4.761822 -0.448911 -2.146717 21 6 0 -3.273756 2.445907 1.406124 22 6 0 2.401156 -1.189196 2.394508 23 6 0 -5.660480 -0.789916 -1.148791 24 6 0 3.961470 -0.574993 0.488685 25 6 0 -2.962997 3.608058 -0.300696 26 6 0 5.147283 -0.667900 1.228109 27 6 0 4.015767 -0.122118 -0.835236 28 6 0 6.361354 -0.307406 0.665624 29 6 0 5.226173 0.239296 -1.407617 30 6 0 6.402972 0.149122 -0.656868 31 6 0 7.661372 0.522285 -1.245544 32 1 0 -1.530184 -1.985207 1.038814 33 1 0 -0.318836 1.128035 1.100254 34 1 0 -1.690812 0.404713 1.980763 35 1 0 -0.106678 -2.071790 -1.670565 36 1 0 -1.762979 -2.646181 -1.370754 37 1 0 -0.385907 -3.465435 -0.607129 38 1 0 -1.007181 1.226921 -1.351404 39 1 0 -2.700803 0.002979 -2.562553 40 1 0 -5.980663 -1.210132 0.947718 41 1 0 -5.109358 -0.338300 -3.166629 42 1 0 -3.640944 1.995499 2.317863 43 1 0 3.078614 -1.157076 3.234631 44 1 0 -3.084613 4.365035 -1.061759 45 1 0 5.127614 -1.037430 2.247903 46 1 0 3.095194 -0.057289 -1.403579 47 1 0 7.278726 -0.382185 1.238598 48 1 0 5.267614 0.592366 -2.431949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542666 4.240033 6.293557 0.000000 5 N 4.969746 3.350230 6.052368 2.987907 0.000000 6 N 2.561670 5.332046 8.679638 3.081410 4.854337 7 N 5.886827 4.476603 6.310535 2.866056 1.348616 8 N 7.035493 4.485514 5.892207 4.818890 2.187283 9 N 9.349405 12.822034 15.728351 9.488522 11.195403 10 C 3.804287 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347193 2.385510 3.818291 12 C 3.566923 2.870804 6.372483 2.404665 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829040 14 C 3.956142 4.172823 6.377743 2.799777 5.006341 15 C 1.746747 4.157360 7.813503 2.987880 4.299686 16 C 5.211772 1.353031 3.584286 3.724781 3.277184 17 C 6.212559 3.612753 3.610054 2.753478 3.645584 18 C 2.536693 6.244582 9.935616 4.328064 5.668999 19 C 6.519906 2.337806 2.341775 4.861210 4.316179 20 C 7.362219 4.107718 2.351574 4.142671 4.605208 21 C 5.809636 3.367922 5.782876 4.225872 1.342880 22 C 1.716806 5.992012 10.115672 5.054773 5.811224 23 C 7.466641 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622727 11.090073 5.126005 6.662969 25 C 7.005430 4.981728 6.184941 4.081607 2.085482 26 C 4.705202 8.715000 12.394938 6.497352 7.808566 27 C 4.970297 8.032256 11.015270 4.836767 6.740818 28 C 6.079880 9.986974 13.495267 7.421591 8.845300 29 C 6.288640 9.395371 12.235318 6.015399 7.915619 30 C 6.759823 10.292399 13.422926 7.214642 8.892802 31 C 8.194242 11.690359 14.688106 8.451422 10.151048 32 H 2.793708 2.403871 6.051799 3.302107 4.047826 33 H 3.273689 3.865682 7.412433 2.531469 2.079011 34 H 3.199759 2.277821 6.434236 3.347908 2.061009 35 H 4.393188 4.995828 6.931937 2.490729 5.181116 36 H 4.824822 4.002514 5.448220 3.092604 5.134734 37 H 3.899057 4.710876 7.070247 3.825005 5.915945 38 H 5.158981 4.537570 6.337802 0.973316 2.544870 39 H 6.411979 4.488120 4.496154 2.343315 3.922851 40 H 6.935416 2.581013 2.606578 5.831134 4.981808 41 H 8.315986 5.190557 2.588100 4.773247 5.439624 42 H 5.661324 2.944520 5.835863 4.871685 2.129410 43 H 2.453882 6.796421 11.073642 6.086780 6.607560 44 H 7.963910 5.981782 6.605009 4.685685 3.126034 45 H 4.432967 8.691945 12.632989 6.992758 8.047730 46 H 4.894653 7.403076 10.085801 3.900427 6.063316 47 H 6.784591 10.851950 14.493271 8.464243 9.762335 48 H 7.113974 9.871665 12.354619 6.178083 8.225985 6 7 8 9 10 6 N 0.000000 7 N 5.209463 0.000000 8 N 7.029571 2.255001 0.000000 9 N 7.611177 10.902633 12.985736 0.000000 10 C 3.205326 2.970244 4.412375 10.351114 0.000000 11 C 2.485347 4.469579 5.834897 10.037403 1.556069 12 C 3.566346 2.425563 3.601389 10.410724 1.547609 13 C 4.643618 3.297730 4.153484 11.780593 1.531774 14 C 2.987998 5.397703 6.898540 10.049458 2.544865 15 C 1.294501 4.942170 6.467513 8.865515 2.532862 16 C 5.508527 4.078370 4.235221 12.891517 2.562597 17 C 5.449510 3.635227 4.542475 12.150155 2.549900 18 C 1.380016 6.078966 7.825397 6.863330 4.397171 19 C 6.835039 4.971989 4.698952 14.184692 3.855128 20 C 6.786624 4.604017 4.979423 13.503177 3.841003 21 C 6.078996 2.198654 1.320684 12.456243 3.526896 22 C 2.314560 6.480231 7.924083 7.766402 4.755468 23 C 7.359869 5.167319 5.032564 14.436649 4.321898 24 C 2.458056 6.843418 8.752834 5.388561 5.513367 25 C 6.515948 1.322264 1.354851 12.049896 4.072493 26 C 3.737741 8.043818 9.864765 4.831550 6.804790 27 C 2.835346 6.651547 8.744692 4.834892 5.564794 28 C 4.874566 8.926754 10.836555 3.508616 7.905913 29 C 4.219616 7.691417 9.824712 3.511103 6.863608 30 C 5.067176 8.769254 10.818311 2.596149 7.931453 31 C 6.471571 9.923949 11.998119 1.157623 9.260190 32 H 3.327838 4.937877 5.917123 10.937143 2.141790 33 H 3.002223 2.717942 4.206448 9.429612 2.157012 34 H 3.964588 3.301471 3.915741 11.013504 2.200143 35 H 2.736650 5.324757 7.090397 9.246043 2.805021 36 H 4.026045 5.483460 6.792540 11.004304 2.764258 37 H 3.218094 6.405808 7.851979 10.085298 3.493645 38 H 3.784051 2.055595 4.157063 9.697083 1.936053 39 H 5.210011 3.597032 4.929431 11.436029 2.718803 40 H 7.577489 5.771719 5.174025 15.033754 4.716347 41 H 7.525440 5.224021 5.630787 13.908307 4.716928 42 H 6.375684 3.225888 2.152638 13.012931 3.915724 43 H 3.356720 7.309266 8.648327 7.730722 5.766032 44 H 7.252685 2.101676 2.149233 12.298659 4.911061 45 H 4.091025 8.444806 10.107025 5.636525 7.095198 46 H 2.457837 5.881201 8.038388 5.657044 4.773990 47 H 5.840959 9.887201 11.734264 3.484614 8.890303 48 H 4.855246 7.832835 10.030328 3.488475 7.194781 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899265 3.069127 0.000000 15 C 1.506916 2.879069 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865579 4.488803 17 C 3.540493 3.665218 1.395354 3.578474 4.884586 18 C 3.669231 4.397508 5.873514 4.266998 2.215827 19 C 4.443189 4.373027 2.449141 4.878728 5.823141 20 C 4.715151 4.820698 2.436212 4.643483 6.139191 21 C 4.799000 2.529502 3.432479 6.006855 5.383476 22 C 3.914182 4.486457 6.153445 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177288 6.507899 24 C 4.935173 5.536366 7.009755 5.305179 3.583005 25 C 5.598208 3.471376 4.013414 6.513581 6.174338 26 C 6.157035 6.686647 8.308593 6.563315 4.720354 27 C 5.212390 5.775164 7.007556 5.349942 4.119444 28 C 7.349312 7.819719 9.410519 7.634270 5.969769 29 C 6.575059 7.053738 8.279937 6.615481 5.505194 30 C 7.528948 7.979767 9.398245 7.657110 6.297704 31 C 8.912521 9.315638 10.705803 8.968482 7.718096 32 H 1.095536 2.816886 2.633988 2.162737 2.118227 33 H 2.857617 1.092954 3.454172 4.176289 2.632265 34 H 2.720487 1.090097 2.898701 4.205174 3.013693 35 H 2.156734 4.157000 3.525826 1.090357 2.726637 36 H 2.170214 4.240239 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724737 38 H 3.224587 2.440772 2.697629 3.754799 3.745029 39 H 3.719519 3.919083 2.131040 3.554153 4.901276 40 H 5.164357 5.043935 3.425742 5.676792 6.473859 41 H 5.594655 5.741798 3.423487 5.334124 6.994421 42 H 4.941557 2.862910 3.749496 6.235379 5.514695 43 H 4.949762 5.344538 7.149272 5.826937 3.494838 44 H 6.458270 4.454276 4.801506 7.240121 7.034436 45 H 6.335089 6.866013 8.578379 6.859857 4.841219 46 H 4.560331 5.158770 6.151004 4.602044 3.712582 47 H 8.289512 8.732472 10.400799 8.605192 6.867504 48 H 7.044919 7.486977 8.529238 6.954261 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623019 6.765456 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754821 1.391721 8.103884 2.426868 0.000000 21 C 3.394186 4.197603 6.839859 4.125358 4.818402 22 C 6.637249 7.242009 1.368109 7.991663 8.513461 23 C 2.363006 2.386888 8.611909 1.386856 1.385542 24 C 7.897033 7.742090 1.474970 9.246077 9.113565 25 C 4.527237 4.172334 7.361953 5.128020 4.806512 26 C 9.113392 9.103345 2.508848 10.476008 10.470329 27 C 8.079057 7.506725 2.481874 9.378406 8.881039 28 C 10.306371 10.094897 3.779219 11.661045 11.474072 29 C 9.400925 8.676622 3.761310 10.682293 10.038922 30 C 10.435749 9.905007 4.267204 11.755357 11.279624 31 C 11.788881 11.129902 5.705713 13.093342 12.493642 32 H 2.764006 3.827935 4.316423 3.978452 4.790751 33 H 4.121784 4.472365 3.626657 5.449165 5.724484 34 H 2.942635 4.214240 4.642616 4.232650 5.214966 35 H 4.577638 3.786332 4.055884 5.598636 4.952860 36 H 3.417965 2.943271 5.331439 4.193497 3.797786 37 H 4.595768 4.579258 4.296024 5.552209 5.533388 38 H 3.969428 2.874381 4.901452 5.023335 4.187872 39 H 3.352741 1.083720 6.544944 3.872409 2.150564 40 H 2.153782 3.871281 8.644050 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323685 4.700039 7.061361 3.989066 5.211908 43 H 7.551019 8.276482 2.211950 8.896361 9.535871 44 H 5.402234 4.693577 8.106433 5.875241 5.211933 45 H 9.239808 9.497024 2.735936 10.604694 10.837896 46 H 7.305294 6.537652 2.666695 8.560529 7.901792 47 H 11.245047 11.129998 4.657202 12.608248 12.507582 48 H 9.738713 8.758996 4.631821 10.965079 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811425 0.000000 23 C 4.763884 8.815009 0.000000 24 C 7.894050 2.538501 9.762655 0.000000 25 C 2.088158 7.684524 5.228561 8.128301 0.000000 26 C 8.980055 3.028770 11.066720 1.400548 9.295037 27 C 8.047086 3.765219 9.704331 1.400290 7.931147 28 C 10.048105 4.410188 12.167556 2.421230 10.159141 29 C 9.221446 4.947471 10.938258 2.420434 8.923919 30 C 10.157275 5.207353 12.109941 2.792413 9.990619 31 C 11.415283 6.621859 13.386672 4.230939 11.103691 32 H 4.775953 4.234026 4.824281 5.696455 5.927212 33 H 3.249907 3.800396 6.104909 4.647078 3.886485 34 H 2.646204 4.410888 5.194181 5.927428 4.133392 35 H 6.317118 4.857265 5.723650 4.842787 6.503519 36 H 5.993569 5.800002 4.322674 6.365269 6.457598 37 H 6.880176 4.686023 5.939102 5.334336 7.534560 38 H 3.771903 5.611260 5.075616 5.596455 3.255613 39 H 4.695377 7.212748 3.374477 7.350509 4.263957 40 H 4.572100 8.505794 2.162048 9.972969 5.820635 41 H 5.659621 9.383927 2.139944 9.782497 5.328618 42 H 1.081186 6.830456 4.884133 8.231040 3.149097 43 H 7.528447 1.079716 9.783709 2.942529 8.467945 44 H 3.131976 8.537501 5.763348 8.743856 1.080287 45 H 9.133742 2.734611 11.312903 2.160692 9.671293 46 H 7.397563 4.023477 8.789965 2.144554 7.166086 47 H 10.926163 5.077212 13.163925 3.406425 11.098844 48 H 9.545754 5.889417 11.089655 3.405707 9.021064 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143349 8.076549 7.522087 8.388424 33 H 5.755014 4.908950 6.846482 6.150317 7.016299 34 H 6.962509 6.385331 8.189876 7.704101 8.516558 35 H 6.162575 4.636113 7.099736 5.818038 6.952379 36 H 7.643259 6.328632 8.696061 7.561454 8.660607 37 H 6.466104 5.532136 7.557683 6.772094 7.691318 38 H 6.936978 5.226504 7.792167 6.311360 7.520266 39 H 8.741377 6.936252 9.624975 8.014155 9.302243 40 H 11.144677 10.212312 12.378201 11.543034 12.560919 41 H 11.163380 9.420723 12.093979 10.500045 11.792803 42 H 9.247389 8.547021 10.396116 9.776974 10.636653 43 H 2.923152 4.302698 4.254189 5.302107 5.282166 44 H 9.916554 8.402455 10.679037 9.284961 10.390001 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797475 0.000000 33 H 8.339869 3.341170 0.000000 34 H 9.893747 2.573866 1.783483 0.000000 35 H 8.200760 3.061796 4.238080 4.687722 0.000000 36 H 9.943503 2.509402 4.736681 4.532751 1.778523 37 H 9.003787 2.491901 4.900982 4.835081 1.775137 38 H 8.697789 4.037876 2.548377 3.499531 3.434277 39 H 10.458435 4.277041 4.511727 4.671530 3.439447 40 H 13.925401 4.518385 6.127527 4.698694 6.488572 41 H 12.943057 5.762684 6.580694 6.223678 5.501818 42 H 11.941968 4.683727 3.643003 2.539144 6.703837 43 H 6.625247 5.171888 4.617354 5.172890 5.919774 44 H 11.413882 6.866893 4.775142 5.184956 7.118388 45 H 4.588770 6.832749 5.972450 6.974387 6.619827 46 H 4.605526 5.574609 4.396563 5.879886 3.792292 47 H 2.671226 8.955807 7.747441 9.034524 8.115551 48 H 2.672554 8.056062 6.631125 8.241780 6.046523 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946204 4.791464 0.000000 39 H 3.052532 4.605684 2.415216 0.000000 40 H 5.022590 6.229385 5.996726 4.954909 0.000000 41 H 4.444067 6.216189 4.751085 2.506494 4.295011 42 H 6.219152 6.998046 4.581588 5.354668 4.198530 43 H 6.846023 5.664851 6.588541 8.267692 9.343622 44 H 7.141383 8.294935 3.774570 4.628954 6.596028 45 H 7.947518 6.666733 7.464450 9.247003 11.185443 46 H 5.505023 4.936380 4.298999 5.911043 9.446101 47 H 9.679195 8.465207 8.829132 10.685883 13.288397 48 H 7.813038 7.194304 6.398695 7.991252 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138608 0.000000 43 H 10.425421 7.478746 0.000000 44 H 5.536373 4.164859 9.324056 0.000000 45 H 11.601790 9.278533 2.277356 10.372134 0.000000 46 H 8.396545 7.964836 4.766843 7.606825 4.292404 47 H 13.148101 11.227528 4.714398 11.628693 2.464817 48 H 10.444493 10.192738 6.321582 9.266615 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890444 0.0620366 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959645281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2828 2479. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000003018 -0.000001580 2 9 -0.000000066 -0.000002267 -0.000001100 3 9 0.000000165 0.000001165 -0.000001349 4 8 0.000000030 0.000001389 0.000000557 5 7 0.000000012 -0.000000858 0.000002345 6 7 0.000000286 -0.000000184 -0.000001190 7 7 -0.000000286 0.000000355 0.000003221 8 7 -0.000000622 -0.000001404 0.000003923 9 7 0.000000187 0.000002593 0.000001468 10 6 -0.000000122 0.000000042 -0.000000352 11 6 0.000000025 -0.000000433 -0.000001795 12 6 -0.000000238 -0.000001313 0.000001023 13 6 0.000000079 0.000000348 -0.000000436 14 6 0.000000260 0.000001065 -0.000002717 15 6 -0.000000319 -0.000001011 -0.000001309 16 6 0.000000013 -0.000000858 -0.000001176 17 6 0.000000214 0.000001781 -0.000000075 18 6 0.000000232 -0.000001056 -0.000000644 19 6 0.000000244 -0.000000582 -0.000001066 20 6 0.000000185 0.000002108 -0.000000628 21 6 -0.000000348 -0.000001879 0.000002979 22 6 -0.000000166 -0.000002503 -0.000001252 23 6 -0.000000048 0.000000875 -0.000001230 24 6 -0.000000086 -0.000000304 -0.000000426 25 6 0.000000160 0.000000156 0.000003835 26 6 -0.000000328 -0.000001099 -0.000000338 27 6 0.000000050 0.000001089 0.000000479 28 6 0.000000217 -0.000000329 0.000000091 29 6 -0.000000083 0.000002024 0.000000563 30 6 -0.000000048 0.000001138 0.000000758 31 6 0.000000023 0.000001936 0.000001117 32 1 0.000000091 -0.000001327 -0.000002269 33 1 -0.000000223 -0.000001294 0.000001368 34 1 -0.000000083 -0.000002380 0.000000466 35 1 0.000000197 0.000001863 -0.000002246 36 1 0.000000269 0.000001439 -0.000002999 37 1 0.000000271 0.000000610 -0.000003843 38 1 -0.000000008 0.000001393 0.000001424 39 1 0.000000063 0.000002696 -0.000000041 40 1 -0.000000038 -0.000001531 -0.000001632 41 1 0.000000167 0.000003243 -0.000000549 42 1 -0.000000208 -0.000002983 0.000002203 43 1 -0.000000186 -0.000003530 -0.000001071 44 1 -0.000000250 0.000000988 0.000004911 45 1 -0.000000039 -0.000002203 -0.000000825 46 1 0.000000073 0.000001841 0.000000262 47 1 -0.000000037 -0.000000930 0.000000034 48 1 0.000000131 0.000003141 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001453 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 0.000000079 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= 1.09D-11 DEPred=-1.71D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00306 0.00384 0.00602 0.00747 Eigenvalues --- 0.00882 0.01028 0.01328 0.01390 0.01493 Eigenvalues --- 0.01582 0.01817 0.01908 0.02097 0.02111 Eigenvalues --- 0.02150 0.02156 0.02183 0.02188 0.02191 Eigenvalues --- 0.02205 0.02210 0.02214 0.02226 0.02239 Eigenvalues --- 0.02251 0.02272 0.02277 0.02282 0.02317 Eigenvalues --- 0.02484 0.02512 0.02576 0.02791 0.04018 Eigenvalues --- 0.04587 0.04878 0.05199 0.05326 0.05542 Eigenvalues --- 0.05651 0.05761 0.05941 0.06587 0.06640 Eigenvalues --- 0.07380 0.08303 0.08365 0.09290 0.12650 Eigenvalues --- 0.14702 0.15464 0.15945 0.15995 0.16000 Eigenvalues --- 0.16002 0.16003 0.16003 0.16006 0.16009 Eigenvalues --- 0.16040 0.16063 0.16223 0.16619 0.17108 Eigenvalues --- 0.17569 0.19441 0.20667 0.21962 0.22280 Eigenvalues --- 0.22607 0.23008 0.23471 0.24072 0.24116 Eigenvalues --- 0.24302 0.24569 0.24910 0.25000 0.25090 Eigenvalues --- 0.25339 0.25794 0.25914 0.26204 0.27468 Eigenvalues --- 0.28442 0.28608 0.29402 0.30208 0.31615 Eigenvalues --- 0.32692 0.33460 0.33989 0.34124 0.34498 Eigenvalues --- 0.34544 0.34580 0.34629 0.34929 0.35232 Eigenvalues --- 0.35460 0.35482 0.35526 0.35605 0.35612 Eigenvalues --- 0.35685 0.35782 0.35930 0.36140 0.36350 Eigenvalues --- 0.37380 0.39736 0.40996 0.41982 0.42772 Eigenvalues --- 0.43159 0.43966 0.44626 0.45826 0.46430 Eigenvalues --- 0.46628 0.46781 0.47434 0.47514 0.47761 Eigenvalues --- 0.48046 0.49481 0.49960 0.51233 0.52735 Eigenvalues --- 0.53050 0.53747 0.55784 0.56677 0.61419 Eigenvalues --- 0.64635 0.68978 1.30391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.49144336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90276251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 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0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00003 0.00003 -2.95246 D90 0.18954 0.00000 0.00000 0.00003 0.00003 0.18957 D91 0.19919 0.00000 0.00000 0.00003 0.00003 0.19922 D92 -2.94197 0.00000 0.00000 0.00003 0.00003 -2.94194 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 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3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.085736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575292 2.611112 2 9 0 -3.549012 -0.892816 1.752690 3 9 0 -6.948408 -0.977032 -1.461315 4 8 0 -0.786724 0.285420 -1.240538 5 7 0 -2.176568 2.001765 0.771943 6 7 0 1.562165 -1.048762 0.241946 7 7 0 -1.970187 2.735658 -0.340520 8 7 0 -3.793242 3.475016 0.761683 9 7 0 8.674536 0.822565 -1.718239 10 6 0 -1.503633 -0.190092 -0.129150 11 6 0 -0.871358 -1.552363 0.278030 12 6 0 -1.367112 0.826951 1.029331 13 6 0 -2.977649 -0.400927 -0.488533 14 6 0 -0.777685 -2.496315 -0.923298 15 6 0 0.491059 -1.368096 0.895009 16 6 0 -3.933643 -0.747344 0.463663 17 6 0 -3.427259 -0.257170 -1.801619 18 6 0 2.658343 -0.942794 1.073576 19 6 0 -5.271762 -0.946242 0.173256 20 6 0 -4.761810 -0.448910 -2.146722 21 6 0 -3.273800 2.445888 1.406107 22 6 0 2.401166 -1.189174 2.394514 23 6 0 -5.660472 -0.789924 -1.148803 24 6 0 3.961478 -0.574992 0.488684 25 6 0 -2.963026 3.608049 -0.300704 26 6 0 5.147297 -0.667935 1.228095 27 6 0 4.015770 -0.122093 -0.835229 28 6 0 6.361369 -0.307452 0.665604 29 6 0 5.226177 0.239312 -1.407614 30 6 0 6.402982 0.149101 -0.656880 31 6 0 7.661383 0.522251 -1.245562 32 1 0 -1.530177 -1.985193 1.038828 33 1 0 -0.318850 1.128056 1.100272 34 1 0 -1.690826 0.404724 1.980775 35 1 0 -0.106674 -2.071775 -1.670551 36 1 0 -1.762972 -2.646172 -1.370737 37 1 0 -0.385896 -3.465419 -0.607112 38 1 0 -1.007179 1.226937 -1.351388 39 1 0 -2.700792 0.002994 -2.562546 40 1 0 -5.980663 -1.210151 0.947703 41 1 0 -5.109341 -0.338296 -3.166635 42 1 0 -3.641000 1.995469 2.317836 43 1 0 3.078625 -1.157051 3.234635 44 1 0 -3.084640 4.365025 -1.061767 45 1 0 5.127631 -1.037487 2.247880 46 1 0 3.095192 -0.057235 -1.403560 47 1 0 7.278745 -0.382260 1.238566 48 1 0 5.267614 0.592401 -2.431940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542659 4.240033 6.293558 0.000000 5 N 4.969749 3.350234 6.052365 2.987907 0.000000 6 N 2.561670 5.332054 8.679637 3.081409 4.854353 7 N 5.886823 4.476611 6.310541 2.866058 1.348617 8 N 7.035501 4.485499 5.892158 4.818876 2.187283 9 N 9.349405 12.822051 15.728347 9.488528 11.195444 10 C 3.804286 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347193 2.385509 3.818291 12 C 3.566924 2.870807 6.372483 2.404664 1.449709 13 C 4.982558 2.364633 4.128575 2.415933 2.829038 14 C 3.956144 4.172813 6.377735 2.799780 5.006340 15 C 1.746747 4.157365 7.813505 2.987876 4.299691 16 C 5.211780 1.353031 3.584286 3.724781 3.277185 17 C 6.212561 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244594 9.935618 4.328062 5.669019 19 C 6.519915 2.337805 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605203 21 C 5.809646 3.367908 5.782839 4.225861 1.342880 22 C 1.716806 5.992027 10.115678 5.054767 5.811238 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622741 11.090074 5.126006 6.662997 25 C 7.005431 4.981726 6.184921 4.081598 2.085482 26 C 4.705203 8.715019 12.394940 6.497356 7.808609 27 C 4.970296 8.032264 11.015266 4.836764 6.740833 28 C 6.079880 9.986994 13.495268 7.421597 8.845347 29 C 6.288639 9.395381 12.235313 6.015399 7.915639 30 C 6.759822 10.292414 13.422924 7.214645 8.892838 31 C 8.194242 11.690376 14.688103 8.451428 10.151087 32 H 2.793710 2.403868 6.051804 3.302107 4.047824 33 H 3.273688 3.865684 7.412432 2.531468 2.079010 34 H 3.199765 2.277825 6.434237 3.347908 2.061010 35 H 4.393189 4.995820 6.931924 2.490732 5.181117 36 H 4.824824 4.002498 5.448208 3.092611 5.134731 37 H 3.899059 4.710866 7.070240 3.825008 5.915945 38 H 5.158974 4.537573 6.337804 0.973316 2.544870 39 H 6.411979 4.488119 4.496153 2.343316 3.922845 40 H 6.935428 2.581013 2.606577 5.831134 4.981810 41 H 8.315990 5.190556 2.588100 4.773247 5.439618 42 H 5.661338 2.944493 5.835811 4.871671 2.129410 43 H 2.453882 6.796437 11.073651 6.086774 6.607573 44 H 7.963909 5.981781 6.604991 4.685676 3.126034 45 H 4.432968 8.691967 12.632993 6.992764 8.047781 46 H 4.894650 7.403077 10.085794 3.900418 6.063312 47 H 6.784592 10.851973 14.493274 8.464251 9.762391 48 H 7.113972 9.871671 12.354611 6.178081 8.225997 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611176 10.902668 12.985800 0.000000 10 C 3.205330 2.970247 4.412359 10.351125 0.000000 11 C 2.485347 4.469581 5.834884 10.037403 1.556069 12 C 3.566362 2.425563 3.601387 10.410756 1.547609 13 C 4.643619 3.297735 4.153452 11.780599 1.531774 14 C 2.987993 5.397707 6.898517 10.049447 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078378 4.235192 12.891527 2.562597 17 C 5.449507 3.635230 4.542431 12.150153 2.549900 18 C 1.380016 6.078978 7.825425 6.863329 4.397176 19 C 6.835041 4.971997 4.698914 14.184698 3.855128 20 C 6.786621 4.604021 4.979372 13.503172 3.841003 21 C 6.079014 2.198654 1.320684 12.456302 3.526882 22 C 2.314560 6.480235 7.924109 7.766402 4.755471 23 C 7.359868 5.167326 5.032516 14.436648 4.321898 24 C 2.458056 6.843437 8.752872 5.388561 5.513375 25 C 6.515959 1.322263 1.354851 12.049945 4.072485 26 C 3.737739 8.043854 9.864828 4.831550 6.804801 27 C 2.835348 6.651553 8.744712 4.834892 5.564798 28 C 4.874565 8.926793 10.836624 3.508616 7.905925 29 C 4.219617 7.691430 9.824742 3.511104 6.863614 30 C 5.067176 8.769283 10.818365 2.596150 7.931463 31 C 6.471570 9.923982 11.998178 1.157623 9.260201 32 H 3.327837 4.937879 5.917107 10.937142 2.141791 33 H 3.002246 2.717937 4.206455 9.429651 2.157012 34 H 3.964606 3.301471 3.915742 11.013538 2.200144 35 H 2.736645 5.324761 7.090377 9.246032 2.805021 36 H 4.026041 5.483465 6.792508 11.004293 2.764259 37 H 3.218085 6.405811 7.851958 10.085278 3.493645 38 H 3.784052 2.055597 4.157051 9.697097 1.936053 39 H 5.210007 3.597032 4.929390 11.436024 2.718803 40 H 7.577492 5.771728 5.173993 15.033763 4.716347 41 H 7.525436 5.224023 5.630733 13.908297 4.716928 42 H 6.375703 3.225888 2.152638 13.012994 3.915706 43 H 3.356719 7.309270 8.648358 7.730721 5.766034 44 H 7.252694 2.101676 2.149233 12.298707 4.911054 45 H 4.091021 8.444849 10.107099 5.636526 7.095211 46 H 2.457842 5.881188 8.038383 5.657044 4.773988 47 H 5.840956 9.887249 11.734347 3.484613 8.890317 48 H 4.855248 7.832839 10.030345 3.488475 7.194784 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669231 4.397527 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798989 2.529501 3.432451 6.006837 5.383480 22 C 3.914182 4.486469 6.153450 4.777194 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536390 7.009759 5.305171 3.583005 25 C 5.598202 3.471375 4.013400 6.513571 6.174338 26 C 6.157032 6.686682 8.308601 6.563298 4.720353 27 C 5.212393 5.775178 7.007557 5.349944 4.119446 28 C 7.349309 7.819756 9.410527 7.634253 5.969768 29 C 6.575061 7.053757 8.279938 6.615480 5.505195 30 C 7.528948 7.979796 9.398250 7.657100 6.297704 31 C 8.912521 9.315670 10.705809 8.968471 7.718096 32 H 1.095536 2.816884 2.633990 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898701 4.205175 3.013702 35 H 2.156734 4.157004 3.525819 1.090357 2.726636 36 H 2.170214 4.240238 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754802 3.745025 39 H 3.719522 3.919081 2.131040 3.554156 4.901274 40 H 5.164355 5.043937 3.425743 5.676781 6.473863 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941542 2.862908 3.749461 6.235354 5.514700 43 H 4.949763 5.344549 7.149277 5.826934 3.494838 44 H 6.458263 4.454275 4.801494 7.240111 7.034435 45 H 6.335083 6.866053 8.578387 6.859833 4.841216 46 H 4.560337 5.158769 6.150999 4.602058 3.712584 47 H 8.289509 8.732515 10.400810 8.605171 6.867503 48 H 7.044922 7.486989 8.529237 6.954266 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394160 4.197568 6.839888 4.125326 4.818363 22 C 6.637259 7.242010 1.368108 7.991673 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742088 1.474970 9.246083 9.113563 25 C 4.527229 4.172311 7.361971 5.128008 4.806488 26 C 9.113404 9.103346 2.508847 10.476017 10.470328 27 C 8.079060 7.506720 2.481873 9.378407 8.881033 28 C 10.306384 10.094897 3.779219 11.661055 11.474071 29 C 9.400929 8.676617 3.761310 10.682295 10.038915 30 C 10.435757 9.905005 4.267204 11.755363 11.279620 31 C 11.788890 11.129900 5.705713 13.093348 12.493638 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472363 3.626681 5.449166 5.724482 34 H 2.942638 4.214239 4.642638 4.232652 5.214966 35 H 4.577628 3.786325 4.055879 5.598624 4.952851 36 H 3.417950 2.943271 5.331435 4.193481 3.797782 37 H 4.595759 4.579257 4.296015 5.552199 5.533385 38 H 3.969431 2.874382 4.901452 5.023338 4.187873 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323645 4.699998 7.061394 3.989019 5.211860 43 H 7.551030 8.276483 2.211949 8.896373 9.535874 44 H 5.402227 4.693555 8.106448 5.875232 5.211910 45 H 9.239822 9.497026 2.735935 10.604706 10.837897 46 H 7.305292 6.537644 2.666694 8.560526 7.901784 47 H 11.245062 11.130001 4.657203 12.608259 12.507582 48 H 9.738714 8.758990 4.631820 10.965078 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763847 8.815015 0.000000 24 C 7.894088 2.538500 9.762657 0.000000 25 C 2.088158 7.684537 5.228542 8.128328 0.000000 26 C 8.980115 3.028772 11.066724 1.400548 9.295085 27 C 8.047108 3.765215 9.704328 1.400289 7.931158 28 C 10.048169 4.410189 12.167559 2.421230 10.159195 29 C 9.221476 4.947468 10.938255 2.420434 8.923939 30 C 10.157325 5.207352 12.109941 2.792413 9.990660 31 C 11.415339 6.621859 13.386672 4.230939 11.103737 32 H 4.775939 4.234027 4.824285 5.696455 5.927205 33 H 3.249915 3.800409 6.104908 4.647109 3.886485 34 H 2.646205 4.410906 5.194182 5.927454 4.133392 35 H 6.317104 4.857263 5.723638 4.842779 6.503510 36 H 5.993542 5.800000 4.322663 6.365262 6.457584 37 H 6.880159 4.686018 5.939095 5.334323 7.534550 38 H 3.771895 5.611256 5.075619 5.596460 3.255606 39 H 4.695346 7.212745 3.374477 7.350505 4.263933 40 H 4.572073 8.505807 2.162048 9.972978 5.820627 41 H 5.659581 9.383927 2.139944 9.782491 5.328590 42 H 1.081186 6.830490 4.884083 8.231083 3.149098 43 H 7.528479 1.079716 9.783717 2.942528 8.467960 44 H 3.131976 8.537511 5.763331 8.743881 1.080287 45 H 9.133813 2.734616 11.312909 2.160692 9.671351 46 H 7.397562 4.023472 8.789959 2.144554 7.166073 47 H 10.926240 5.077215 13.163930 3.406425 11.098910 48 H 9.545773 5.889414 11.089650 3.405707 9.021072 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143351 8.076546 7.522089 8.388423 33 H 5.755058 4.908968 6.846528 6.150340 7.016335 34 H 6.962546 6.385346 8.189915 7.704120 8.516589 35 H 6.162558 4.636116 7.099720 5.818037 6.952369 36 H 7.643244 6.328634 8.696046 7.561454 8.660597 37 H 6.466075 5.532137 7.557655 6.772090 7.691300 38 H 6.936991 5.226501 7.792182 6.311362 7.520276 39 H 8.741374 6.936244 9.624972 8.014147 9.302237 40 H 11.144690 10.212315 12.378214 11.543038 12.560928 41 H 11.163375 9.420714 12.093973 10.500034 11.792795 42 H 9.247455 8.547047 10.396186 9.777008 10.636709 43 H 2.923157 4.302693 4.254191 5.302102 5.282165 44 H 9.916600 8.402462 10.679089 9.284977 10.390040 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339908 3.341168 0.000000 34 H 9.893779 2.573864 1.783483 0.000000 35 H 8.200750 3.061796 4.238089 4.687725 0.000000 36 H 9.943493 2.509401 4.736684 4.532748 1.778523 37 H 9.003768 2.491901 4.900987 4.835081 1.775137 38 H 8.697801 4.037876 2.548374 3.499531 3.434280 39 H 10.458430 4.277047 4.511724 4.671530 3.439444 40 H 13.925410 4.518386 6.127529 4.698698 6.488559 41 H 12.943047 5.762691 6.580691 6.223677 5.501809 42 H 11.942028 4.683706 3.643013 2.539145 6.703818 43 H 6.625246 5.171890 4.617365 5.172907 5.919772 44 H 11.413926 6.866886 4.775142 5.184956 7.118378 45 H 4.588771 6.832742 5.972499 6.974430 6.619804 46 H 4.605526 5.574614 4.396564 5.879889 3.792308 47 H 2.671225 8.955803 7.747493 9.034568 8.115531 48 H 2.672553 8.056065 6.631141 8.241794 6.046530 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791466 0.000000 39 H 3.052540 4.605688 2.415216 0.000000 40 H 5.022573 6.229374 5.996729 4.954909 0.000000 41 H 4.444066 6.216188 4.751086 2.506493 4.295010 42 H 6.219115 6.998023 4.581578 5.354632 4.198486 43 H 6.846021 5.664847 6.588536 8.267689 9.343638 44 H 7.141370 8.294926 3.774563 4.628930 6.596022 45 H 7.947495 6.666695 7.464466 9.247001 11.185458 46 H 5.505037 4.936398 4.298984 5.911033 9.446099 47 H 9.679175 8.465172 8.829152 10.685881 13.288413 48 H 7.813044 7.194309 6.398692 7.991243 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425421 7.478787 0.000000 44 H 5.536345 4.164860 9.324068 0.000000 45 H 11.601787 9.278610 2.277368 10.372190 0.000000 46 H 8.396534 7.964839 4.766836 7.606809 4.292403 47 H 13.148096 11.227611 4.714404 11.628758 2.464818 48 H 10.444481 10.192761 6.321576 9.266619 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959992477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000145 -0.000003003 -0.000001617 2 9 0.000000004 -0.000002273 -0.000000986 3 9 0.000000290 0.000001194 -0.000001325 4 8 0.000000034 0.000001226 0.000000428 5 7 -0.000000076 -0.000001269 0.000002411 6 7 -0.000000237 -0.000000197 -0.000000803 7 7 -0.000000179 0.000000209 0.000002837 8 7 0.000000185 -0.000001055 0.000003990 9 7 -0.000000078 0.000002576 0.000001610 10 6 0.000000238 -0.000000022 -0.000000231 11 6 0.000000145 -0.000000308 -0.000001630 12 6 -0.000000049 -0.000001432 0.000000961 13 6 0.000000222 0.000000383 -0.000000406 14 6 0.000000255 0.000000967 -0.000002780 15 6 0.000000355 -0.000000965 -0.000001645 16 6 -0.000000193 -0.000000892 -0.000000768 17 6 -0.000000123 0.000001804 -0.000000688 18 6 -0.000000119 -0.000001088 -0.000001041 19 6 -0.000000070 -0.000000568 -0.000001408 20 6 0.000000085 0.000002076 -0.000000572 21 6 -0.000000638 -0.000001533 0.000002576 22 6 -0.000000051 -0.000002624 -0.000001006 23 6 0.000000093 0.000000897 -0.000001102 24 6 0.000000071 -0.000000323 -0.000000234 25 6 -0.000000651 0.000000092 0.000004289 26 6 0.000000072 -0.000001016 -0.000000375 27 6 0.000000026 0.000001211 0.000000067 28 6 -0.000000139 -0.000000331 0.000000239 29 6 0.000000022 0.000001909 0.000000634 30 6 -0.000000052 0.000001184 0.000000698 31 6 0.000000273 0.000001966 0.000000982 32 1 0.000000028 -0.000001309 -0.000002209 33 1 -0.000000095 -0.000001287 0.000001397 34 1 -0.000000191 -0.000002446 0.000000555 35 1 0.000000231 0.000001891 -0.000002250 36 1 0.000000211 0.000001406 -0.000003017 37 1 0.000000265 0.000000669 -0.000003873 38 1 -0.000000074 0.000001521 0.000001494 39 1 0.000000198 0.000002724 -0.000000032 40 1 0.000000066 -0.000001511 -0.000001581 41 1 0.000000226 0.000003239 -0.000000497 42 1 -0.000000230 -0.000002953 0.000002244 43 1 -0.000000045 -0.000003485 -0.000000939 44 1 -0.000000218 0.000000927 0.000004994 45 1 -0.000000061 -0.000002172 -0.000000752 46 1 0.000000063 0.000001752 0.000000207 47 1 -0.000000035 -0.000000870 0.000000105 48 1 0.000000091 0.000003110 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000130 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 31 DE= -2.36D-11 DEPred=-2.09D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00105 0.00329 0.00426 0.00665 0.00760 Eigenvalues --- 0.00893 0.01022 0.01362 0.01431 0.01496 Eigenvalues --- 0.01599 0.01816 0.01929 0.02097 0.02110 Eigenvalues --- 0.02150 0.02155 0.02183 0.02189 0.02192 Eigenvalues --- 0.02205 0.02211 0.02214 0.02226 0.02239 Eigenvalues --- 0.02253 0.02274 0.02280 0.02285 0.02326 Eigenvalues --- 0.02492 0.02512 0.02724 0.02794 0.04025 Eigenvalues --- 0.04575 0.04878 0.05190 0.05469 0.05544 Eigenvalues --- 0.05652 0.05768 0.05942 0.06725 0.06777 Eigenvalues --- 0.07472 0.08370 0.08451 0.09309 0.12666 Eigenvalues --- 0.14700 0.15572 0.15932 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16040 0.16064 0.16229 0.16648 0.17244 Eigenvalues --- 0.17500 0.19694 0.20671 0.21964 0.22296 Eigenvalues --- 0.22614 0.23113 0.23478 0.24039 0.24074 Eigenvalues --- 0.24226 0.24583 0.24909 0.24998 0.25104 Eigenvalues --- 0.25389 0.25894 0.25935 0.26229 0.27525 Eigenvalues --- 0.28559 0.28786 0.29420 0.30396 0.31627 Eigenvalues --- 0.32700 0.33383 0.34032 0.34228 0.34502 Eigenvalues --- 0.34532 0.34578 0.34627 0.34922 0.35228 Eigenvalues --- 0.35459 0.35482 0.35528 0.35606 0.35621 Eigenvalues --- 0.35687 0.35843 0.35940 0.36139 0.36311 Eigenvalues --- 0.37555 0.39785 0.41106 0.41978 0.42782 Eigenvalues --- 0.43154 0.44003 0.44840 0.45819 0.46329 Eigenvalues --- 0.46637 0.46859 0.47454 0.47496 0.47752 Eigenvalues --- 0.48060 0.49572 0.49899 0.51919 0.52819 Eigenvalues --- 0.53057 0.53813 0.56642 0.56851 0.61522 Eigenvalues --- 0.64430 0.68967 1.30427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.12502420D-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: 0.33258 0.66742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 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2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 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2.13880 -0.00000 0.00000 -0.00000 0.00000 2.13880 A56 2.21745 0.00000 -0.00000 0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 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D7 1.32431 -0.00000 -0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00001 -0.00000 0.00001 3.02914 D9 0.01535 0.00000 -0.00000 0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00001 0.00000 0.00001 -1.02243 D11 1.05204 0.00000 0.00001 0.00000 0.00001 1.05205 D12 3.12376 0.00000 0.00001 0.00000 0.00001 3.12376 D13 1.96213 0.00000 0.00002 -0.00000 0.00002 1.96215 D14 -2.24658 0.00000 0.00002 -0.00000 0.00002 -2.24656 D15 -0.17487 0.00000 0.00002 -0.00000 0.00002 -0.17485 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12525 0.00000 0.00000 -0.00000 0.00000 3.12525 D18 -3.01892 -0.00000 -0.00001 0.00000 -0.00001 -3.01893 D19 0.12768 -0.00000 -0.00001 0.00000 -0.00001 0.12767 D20 -0.00420 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 -0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 -0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 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D80 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 0.00000 -0.00826 D85 0.00616 0.00000 -0.00000 0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 -0.00002 -0.00000 -0.00002 -2.95248 D90 0.18957 -0.00000 -0.00002 -0.00000 -0.00002 0.18955 D91 0.19922 -0.00000 -0.00002 -0.00000 -0.00002 0.19919 D92 -2.94194 -0.00000 -0.00002 -0.00000 -0.00002 -2.94197 D93 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 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3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-5.168186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575307 2.611104 2 9 0 -3.549009 -0.892812 1.752690 3 9 0 -6.948414 -0.977024 -1.461307 4 8 0 -0.786727 0.285412 -1.240547 5 7 0 -2.176559 2.001760 0.771941 6 7 0 1.562162 -1.048769 0.241941 7 7 0 -1.970186 2.735650 -0.340526 8 7 0 -3.793213 3.475033 0.761706 9 7 0 8.674531 0.822585 -1.718226 10 6 0 -1.503633 -0.190098 -0.129158 11 6 0 -0.871360 -1.552371 0.278020 12 6 0 -1.367105 0.826944 1.029324 13 6 0 -2.977650 -0.400929 -0.488536 14 6 0 -0.777688 -2.496321 -0.923309 15 6 0 0.491056 -1.368107 0.895001 16 6 0 -3.933643 -0.747340 0.463663 17 6 0 -3.427264 -0.257174 -1.801622 18 6 0 2.658339 -0.942800 1.073573 19 6 0 -5.271764 -0.946235 0.173260 20 6 0 -4.761817 -0.448911 -2.146721 21 6 0 -3.273775 2.445898 1.406122 22 6 0 2.401160 -1.189185 2.394510 23 6 0 -5.660476 -0.789919 -1.148798 24 6 0 3.961474 -0.574993 0.488684 25 6 0 -2.963013 3.608054 -0.300695 26 6 0 5.147289 -0.667908 1.228105 27 6 0 4.015770 -0.122115 -0.835236 28 6 0 6.361360 -0.307420 0.665618 29 6 0 5.226177 0.239294 -1.407619 30 6 0 6.402977 0.149110 -0.656874 31 6 0 7.661379 0.522266 -1.245552 32 1 0 -1.530181 -1.985201 1.038818 33 1 0 -0.318842 1.128045 1.100262 34 1 0 -1.690817 0.404716 1.980769 35 1 0 -0.106675 -2.071781 -1.670561 36 1 0 -1.762975 -2.646176 -1.370750 37 1 0 -0.385901 -3.465426 -0.607125 38 1 0 -1.007182 1.226930 -1.351397 39 1 0 -2.700798 0.002986 -2.562551 40 1 0 -5.980663 -1.210140 0.947710 41 1 0 -5.109350 -0.338298 -3.166633 42 1 0 -3.640966 1.995485 2.317858 43 1 0 3.078617 -1.157063 3.234633 44 1 0 -3.084630 4.365030 -1.061757 45 1 0 5.127620 -1.037441 2.247898 46 1 0 3.095196 -0.057278 -1.403576 47 1 0 7.278733 -0.382206 1.238589 48 1 0 5.267618 0.592366 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542662 4.240033 6.293557 0.000000 5 N 4.969745 3.350229 6.052367 2.987908 0.000000 6 N 2.561670 5.332050 8.679637 3.081410 4.854345 7 N 5.886824 4.476603 6.310535 2.866057 1.348616 8 N 7.035493 4.485505 5.892188 4.818886 2.187283 9 N 9.349405 12.822043 15.728350 9.488526 11.195425 10 C 3.804286 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385510 3.818291 12 C 3.566921 2.870805 6.372483 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172820 6.377739 2.799779 5.006340 15 C 1.746747 4.157362 7.813504 2.987878 4.299688 16 C 5.211774 1.353031 3.584286 3.724781 3.277184 17 C 6.212559 3.612753 3.610054 2.753478 3.645582 18 C 2.536693 6.244587 9.935617 4.328064 5.669008 19 C 6.519910 2.337806 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605207 21 C 5.809637 3.367914 5.782863 4.225869 1.342880 22 C 1.716806 5.992018 10.115674 5.054770 5.811228 23 C 7.466644 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622734 11.090074 5.126006 6.662982 25 C 7.005429 4.981724 6.184931 4.081604 2.085482 26 C 4.705202 8.715008 12.394939 6.497353 7.808582 27 C 4.970297 8.032261 11.015269 4.836769 6.740831 28 C 6.079880 9.986983 13.495267 7.421594 8.845319 29 C 6.288640 9.395377 12.235317 6.015401 7.915634 30 C 6.759823 10.292407 13.422926 7.214645 8.892821 31 C 8.194242 11.690368 14.688106 8.451426 10.151069 32 H 2.793709 2.403871 6.051801 3.302107 4.047825 33 H 3.273687 3.865683 7.412433 2.531469 2.079011 34 H 3.199758 2.277823 6.434237 3.347908 2.061009 35 H 4.393189 4.995826 6.931931 2.490731 5.181117 36 H 4.824824 4.002508 5.448214 3.092607 5.134733 37 H 3.899059 4.710873 7.070243 3.825006 5.915945 38 H 5.158978 4.537571 6.337802 0.973316 2.544871 39 H 6.411978 4.488120 4.496153 2.343316 3.922851 40 H 6.935421 2.581013 2.606578 5.831134 4.981808 41 H 8.315987 5.190557 2.588100 4.773247 5.439623 42 H 5.661326 2.944508 5.835846 4.871681 2.129410 43 H 2.453882 6.796427 11.073645 6.086777 6.607564 44 H 7.963908 5.981778 6.604998 4.685682 3.126034 45 H 4.432967 8.691953 12.632990 6.992759 8.047746 46 H 4.894652 7.403079 10.085799 3.900428 6.063325 47 H 6.784591 10.851959 14.493272 8.464246 9.762356 48 H 7.113973 9.871670 12.354617 6.178086 8.226000 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029579 2.255001 0.000000 9 N 7.611177 10.902655 12.985769 0.000000 10 C 3.205328 2.970244 4.412369 10.351120 0.000000 11 C 2.485347 4.469580 5.834892 10.037403 1.556069 12 C 3.566354 2.425563 3.601388 10.410740 1.547609 13 C 4.643619 3.297730 4.153472 11.780597 1.531774 14 C 2.987995 5.397704 6.898531 10.049452 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078371 4.235208 12.891523 2.562597 17 C 5.449509 3.635227 4.542459 12.150155 2.549900 18 C 1.380016 6.078973 7.825409 6.863330 4.397173 19 C 6.835041 4.971990 4.698935 14.184696 3.855128 20 C 6.786623 4.604017 4.979404 13.503176 3.841003 21 C 6.079005 2.198654 1.320684 12.456272 3.526891 22 C 2.314560 6.480233 7.924092 7.766403 4.755468 23 C 7.359869 5.167319 5.032545 14.436650 4.321898 24 C 2.458056 6.843430 8.752852 5.388561 5.513371 25 C 6.515955 1.322263 1.354851 12.049924 4.072490 26 C 3.737741 8.043833 9.864789 4.831550 6.804794 27 C 2.835346 6.651558 8.744708 4.834892 5.564798 28 C 4.874566 8.926772 10.836583 3.508616 7.905918 29 C 4.219616 7.691432 9.824733 3.511104 6.863613 30 C 5.067176 8.769272 10.818338 2.596150 7.931458 31 C 6.471571 9.923970 11.998149 1.157623 9.260196 32 H 3.327838 4.937877 5.917116 10.937143 2.141790 33 H 3.002234 2.717941 4.206451 9.429632 2.157012 34 H 3.964595 3.301471 3.915741 11.013520 2.200144 35 H 2.736647 5.324759 7.090390 9.246038 2.805021 36 H 4.026043 5.483461 6.792527 11.004298 2.764259 37 H 3.218089 6.405809 7.851971 10.085288 3.493645 38 H 3.784054 2.055596 4.157060 9.697093 1.936053 39 H 5.210009 3.597033 4.929418 11.436028 2.718803 40 H 7.577491 5.771719 5.174010 15.033759 4.716347 41 H 7.525438 5.224021 5.630768 13.908303 4.716928 42 H 6.375692 3.225888 2.152638 13.012960 3.915718 43 H 3.356720 7.309268 8.648337 7.730723 5.766032 44 H 7.252692 2.101676 2.149233 12.298689 4.911058 45 H 4.091024 8.444821 10.107049 5.636526 7.095202 46 H 2.457838 5.881209 8.038398 5.657044 4.773992 47 H 5.840958 9.887220 11.734296 3.484614 8.890308 48 H 4.855246 7.832849 10.030347 3.488475 7.194785 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865576 4.488804 17 C 3.540493 3.665218 1.395354 3.578472 4.884585 18 C 3.669232 4.397516 5.873516 4.266996 2.215827 19 C 4.443189 4.373028 2.449141 4.878724 5.823142 20 C 4.715150 4.820698 2.436212 4.643480 6.139191 21 C 4.798996 2.529502 3.432469 6.006848 5.383477 22 C 3.914182 4.486461 6.153446 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177284 6.507900 24 C 4.935173 5.536377 7.009757 5.305175 3.583005 25 C 5.598205 3.471375 4.013407 6.513577 6.174339 26 C 6.157034 6.686660 8.308596 6.563309 4.720354 27 C 5.212391 5.775175 7.007558 5.349940 4.119445 28 C 7.349311 7.819734 9.410522 7.634264 5.969769 29 C 6.575060 7.053751 8.279939 6.615478 5.505195 30 C 7.528948 7.979781 9.398248 7.657105 6.297704 31 C 8.912521 9.315654 10.705807 8.968476 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176291 2.632269 34 H 2.720487 1.090097 2.898701 4.205174 3.013696 35 H 2.156734 4.157002 3.525823 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015267 1.092078 2.724736 38 H 3.224587 2.440772 2.697629 3.754800 3.745028 39 H 3.719519 3.919083 2.131040 3.554153 4.901275 40 H 5.164357 5.043936 3.425742 5.676788 6.473861 41 H 5.594655 5.741797 3.423487 5.334122 6.994420 42 H 4.941551 2.862909 3.749484 6.235370 5.514696 43 H 4.949763 5.344541 7.149273 5.826936 3.494838 44 H 6.458266 4.454276 4.801499 7.240117 7.034437 45 H 6.335088 6.866025 8.578381 6.859851 4.841218 46 H 4.560333 5.158777 6.151004 4.602045 3.712582 47 H 8.289511 8.732488 10.400803 8.605185 6.867504 48 H 7.044919 7.486989 8.529240 6.954259 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765456 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394175 4.197592 6.839871 4.125346 4.818389 22 C 6.637253 7.242009 1.368108 7.991667 8.513461 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897037 7.742090 1.474970 9.246080 9.113564 25 C 4.527231 4.172325 7.361962 5.128013 4.806502 26 C 9.113397 9.103345 2.508847 10.476012 10.470328 27 C 8.079060 7.506724 2.481873 9.378408 8.881037 28 C 10.306376 10.094897 3.779219 11.661049 11.474072 29 C 9.400928 8.676621 3.761310 10.682295 10.038920 30 C 10.435753 9.905007 4.267204 11.755360 11.279623 31 C 11.788887 11.129903 5.705714 13.093346 12.493641 32 H 2.764007 3.827936 4.316423 3.978453 4.790753 33 H 4.121785 4.472365 3.626668 5.449166 5.724483 34 H 2.942637 4.214241 4.642625 4.232651 5.214967 35 H 4.577634 3.786328 4.055882 5.598631 4.952855 36 H 3.417959 2.943269 5.331437 4.193490 3.797783 37 H 4.595764 4.579257 4.296021 5.552205 5.533386 38 H 3.969429 2.874381 4.901454 5.023335 4.187871 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323670 4.700027 7.061374 3.989050 5.211893 43 H 7.551023 8.276482 2.211949 8.896366 9.535872 44 H 5.402228 4.693567 8.106441 5.875233 5.211922 45 H 9.239813 9.497024 2.735936 10.604698 10.837896 46 H 7.305295 6.537651 2.666694 8.560530 7.901790 47 H 11.245053 11.129999 4.657202 12.608252 12.507582 48 H 9.738716 8.758995 4.631821 10.965080 10.087377 21 22 23 24 25 21 C 0.000000 22 C 6.811433 0.000000 23 C 4.763871 8.815011 0.000000 24 C 7.894067 2.538500 9.762656 0.000000 25 C 2.088158 7.684529 5.228551 8.128316 0.000000 26 C 8.980077 3.028771 11.066722 1.400548 9.295057 27 C 8.047102 3.765218 9.704330 1.400289 7.931161 28 C 10.048130 4.410188 12.167557 2.421230 10.159165 29 C 9.221465 4.947470 10.938258 2.420434 8.923938 30 C 10.157299 5.207353 12.109941 2.792413 9.990642 31 C 11.415311 6.621859 13.386673 4.230940 11.103718 32 H 4.775947 4.234027 4.824282 5.696455 5.927208 33 H 3.249910 3.800400 6.104909 4.647092 3.886485 34 H 2.646204 4.410893 5.194183 5.927439 4.133392 35 H 6.317113 4.857264 5.723645 4.842783 6.503516 36 H 5.993558 5.800002 4.322669 6.365266 6.457592 37 H 6.880169 4.686022 5.939098 5.334330 7.534555 38 H 3.771902 5.611259 5.075616 5.596459 3.255611 39 H 4.695368 7.212746 3.374477 7.350507 4.263949 40 H 4.572089 8.505799 2.162048 9.972973 5.820629 41 H 5.659609 9.383926 2.139944 9.782495 5.328607 42 H 1.081186 6.830467 4.884117 8.231058 3.149098 43 H 7.528457 1.079716 9.783712 2.942529 8.467950 44 H 3.131976 8.537505 5.763338 8.743871 1.080287 45 H 9.133765 2.734612 11.312905 2.160692 9.671313 46 H 7.397572 4.023475 8.789964 2.144554 7.166094 47 H 10.926191 5.077213 13.163927 3.406425 11.098871 48 H 9.545772 5.889416 11.089654 3.405707 9.021082 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143349 8.076549 7.522088 8.388424 33 H 5.755031 4.908963 6.846501 6.150332 7.016317 34 H 6.962522 6.385340 8.189891 7.704112 8.516572 35 H 6.162570 4.636111 7.099731 5.818034 6.952374 36 H 7.643254 6.328630 8.696056 7.561451 8.660602 37 H 6.466094 5.532131 7.557672 6.772088 7.691309 38 H 6.936984 5.226508 7.792174 6.311366 7.520273 39 H 8.741375 6.936250 9.624974 8.014153 9.302241 40 H 11.144682 10.212315 12.378207 11.543037 12.560924 41 H 11.163377 9.420720 12.093977 10.500041 11.792800 42 H 9.247412 8.547036 10.396143 9.776994 10.636678 43 H 2.923153 4.302697 4.254190 5.302106 5.282166 44 H 9.916573 8.402468 10.679061 9.284979 10.390025 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339888 3.341170 0.000000 34 H 9.893762 2.573865 1.783483 0.000000 35 H 8.200755 3.061796 4.238084 4.687723 0.000000 36 H 9.943498 2.509401 4.736682 4.532750 1.778523 37 H 9.003777 2.491901 4.900984 4.835080 1.775137 38 H 8.697798 4.037876 2.548376 3.499532 3.434278 39 H 10.458434 4.277042 4.511726 4.671531 3.439444 40 H 13.925406 4.518386 6.127528 4.698696 6.488567 41 H 12.943053 5.762686 6.580693 6.223679 5.501813 42 H 11.941995 4.683718 3.643006 2.539144 6.703830 43 H 6.625248 5.171889 4.617357 5.172894 5.919774 44 H 11.413909 6.866889 4.775143 5.184956 7.118384 45 H 4.588771 6.832747 5.972466 6.974400 6.619821 46 H 4.605526 5.574610 4.396572 5.879893 3.792292 47 H 2.671226 8.955806 7.747460 9.034540 8.115545 48 H 2.672554 8.056063 6.631140 8.241791 6.046521 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946206 4.791465 0.000000 39 H 3.052534 4.605684 2.415216 0.000000 40 H 5.022583 6.229381 5.996726 4.954909 0.000000 41 H 4.444065 6.216186 4.751084 2.506494 4.295010 42 H 6.219138 6.998037 4.581586 5.354657 4.198514 43 H 6.846022 5.664851 6.588539 8.267690 9.343629 44 H 7.141376 8.294931 3.774568 4.628946 6.596021 45 H 7.947512 6.666722 7.464455 9.247002 11.185449 46 H 5.505024 4.936379 4.299001 5.911040 9.446102 47 H 9.679189 8.465195 8.829141 10.685882 13.288403 48 H 7.813036 7.194299 6.398701 7.991250 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138593 0.000000 43 H 10.425420 7.478759 0.000000 44 H 5.536361 4.164859 9.324061 0.000000 45 H 11.601788 9.278557 2.277359 10.372153 0.000000 46 H 8.396541 7.964846 4.766841 7.606833 4.292403 47 H 13.148099 11.227558 4.714400 11.628721 2.464817 48 H 10.444489 10.192756 6.321581 9.266632 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959250365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000079 -0.000002974 -0.000001588 2 9 -0.000000065 -0.000002277 -0.000001118 3 9 0.000000134 0.000001167 -0.000001370 4 8 0.000000053 0.000001359 0.000000471 5 7 -0.000000059 -0.000000999 0.000002366 6 7 0.000000188 -0.000000130 -0.000001098 7 7 -0.000000233 0.000000301 0.000003243 8 7 -0.000000419 -0.000001253 0.000003868 9 7 0.000000097 0.000002576 0.000001501 10 6 -0.000000067 0.000000027 -0.000000240 11 6 0.000000047 -0.000000406 -0.000001751 12 6 -0.000000182 -0.000001283 0.000000998 13 6 0.000000015 0.000000316 -0.000000441 14 6 0.000000238 0.000001003 -0.000002750 15 6 -0.000000147 -0.000001034 -0.000001366 16 6 0.000000017 -0.000000821 -0.000001057 17 6 0.000000176 0.000001801 -0.000000212 18 6 0.000000124 -0.000001095 -0.000000685 19 6 0.000000169 -0.000000586 -0.000001148 20 6 0.000000157 0.000002108 -0.000000662 21 6 -0.000000300 -0.000001884 0.000002771 22 6 -0.000000109 -0.000002552 -0.000001212 23 6 0.000000038 0.000000861 -0.000001113 24 6 -0.000000056 -0.000000294 -0.000000386 25 6 -0.000000137 0.000000155 0.000003973 26 6 -0.000000192 -0.000001087 -0.000000366 27 6 0.000000067 0.000001152 0.000000356 28 6 0.000000087 -0.000000338 0.000000128 29 6 -0.000000033 0.000001986 0.000000627 30 6 -0.000000019 0.000001164 0.000000687 31 6 0.000000028 0.000001936 0.000001130 32 1 0.000000089 -0.000001325 -0.000002242 33 1 -0.000000152 -0.000001318 0.000001385 34 1 -0.000000109 -0.000002400 0.000000475 35 1 0.000000225 0.000001879 -0.000002255 36 1 0.000000260 0.000001429 -0.000002996 37 1 0.000000274 0.000000636 -0.000003855 38 1 -0.000000018 0.000001431 0.000001460 39 1 0.000000109 0.000002720 -0.000000040 40 1 0.000000001 -0.000001529 -0.000001611 41 1 0.000000173 0.000003245 -0.000000553 42 1 -0.000000249 -0.000002960 0.000002211 43 1 -0.000000162 -0.000003517 -0.000001060 44 1 -0.000000250 0.000000983 0.000004946 45 1 -0.000000036 -0.000002210 -0.000000815 46 1 0.000000075 0.000001826 0.000000238 47 1 -0.000000037 -0.000000930 0.000000052 48 1 0.000000112 0.000003143 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001450 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 0.000000045 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= -5.00D-12 DEPred=-5.17D-11 R= 9.68D-02 Trust test= 9.68D-02 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00291 0.00300 0.00382 0.00592 0.00734 Eigenvalues --- 0.00878 0.01009 0.01297 0.01404 0.01490 Eigenvalues --- 0.01577 0.01816 0.01914 0.02097 0.02112 Eigenvalues --- 0.02150 0.02156 0.02181 0.02188 0.02191 Eigenvalues --- 0.02204 0.02210 0.02214 0.02226 0.02239 Eigenvalues --- 0.02250 0.02273 0.02279 0.02284 0.02327 Eigenvalues --- 0.02484 0.02516 0.02625 0.02792 0.04018 Eigenvalues --- 0.04597 0.04878 0.05203 0.05393 0.05541 Eigenvalues --- 0.05651 0.05763 0.05943 0.06525 0.06623 Eigenvalues --- 0.07398 0.08229 0.08395 0.09286 0.12649 Eigenvalues --- 0.14717 0.15483 0.15943 0.15996 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16047 0.16061 0.16222 0.16653 0.17137 Eigenvalues --- 0.17609 0.19468 0.20690 0.21964 0.22272 Eigenvalues --- 0.22610 0.23016 0.23469 0.24065 0.24108 Eigenvalues --- 0.24347 0.24610 0.24912 0.25002 0.25093 Eigenvalues --- 0.25442 0.25828 0.25914 0.26235 0.27496 Eigenvalues --- 0.28343 0.28625 0.29400 0.30156 0.31613 Eigenvalues --- 0.32661 0.33396 0.34050 0.34219 0.34503 Eigenvalues --- 0.34543 0.34580 0.34676 0.34946 0.35236 Eigenvalues --- 0.35460 0.35482 0.35527 0.35607 0.35614 Eigenvalues --- 0.35686 0.35801 0.35944 0.36140 0.36331 Eigenvalues --- 0.37471 0.39798 0.41151 0.41981 0.42781 Eigenvalues --- 0.43186 0.43989 0.44647 0.45835 0.46262 Eigenvalues --- 0.46635 0.46779 0.47419 0.47524 0.47812 Eigenvalues --- 0.48031 0.49386 0.49971 0.51220 0.52730 Eigenvalues --- 0.53013 0.53762 0.55940 0.56709 0.61469 Eigenvalues --- 0.64622 0.69443 1.30403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.20985803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90568756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 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0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.950366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575291 2.611112 2 9 0 -3.549012 -0.892819 1.752689 3 9 0 -6.948407 -0.977031 -1.461317 4 8 0 -0.786724 0.285421 -1.240536 5 7 0 -2.176569 2.001764 0.771945 6 7 0 1.562165 -1.048762 0.241946 7 7 0 -1.970186 2.735660 -0.340516 8 7 0 -3.793244 3.475014 0.761684 9 7 0 8.674536 0.822561 -1.718241 10 6 0 -1.503633 -0.190092 -0.129150 11 6 0 -0.871358 -1.552363 0.278030 12 6 0 -1.367113 0.826950 1.029333 13 6 0 -2.977649 -0.400926 -0.488533 14 6 0 -0.777685 -2.496314 -0.923298 15 6 0 0.491059 -1.368096 0.895008 16 6 0 -3.933643 -0.747345 0.463662 17 6 0 -3.427259 -0.257168 -1.801619 18 6 0 2.658343 -0.942793 1.073576 19 6 0 -5.271762 -0.946243 0.173255 20 6 0 -4.761810 -0.448908 -2.146723 21 6 0 -3.273803 2.445885 1.406107 22 6 0 2.401166 -1.189173 2.394514 23 6 0 -5.660471 -0.789924 -1.148804 24 6 0 3.961478 -0.574992 0.488684 25 6 0 -2.963026 3.608050 -0.300701 26 6 0 5.147297 -0.667930 1.228096 27 6 0 4.015771 -0.122098 -0.835231 28 6 0 6.361368 -0.307448 0.665605 29 6 0 5.226178 0.239306 -1.407617 30 6 0 6.402982 0.149100 -0.656881 31 6 0 7.661384 0.522249 -1.245563 32 1 0 -1.530177 -1.985193 1.038828 33 1 0 -0.318851 1.128055 1.100275 34 1 0 -1.690827 0.404722 1.980776 35 1 0 -0.106673 -2.071774 -1.670552 36 1 0 -1.762972 -2.646172 -1.370738 37 1 0 -0.385895 -3.465419 -0.607113 38 1 0 -1.007178 1.226939 -1.351385 39 1 0 -2.700792 0.002997 -2.562546 40 1 0 -5.980663 -1.210153 0.947702 41 1 0 -5.109341 -0.338293 -3.166635 42 1 0 -3.641004 1.995464 2.317835 43 1 0 3.078625 -1.157049 3.234635 44 1 0 -3.084639 4.365027 -1.061764 45 1 0 5.127631 -1.037477 2.247883 46 1 0 3.095193 -0.057244 -1.403564 47 1 0 7.278745 -0.382252 1.238569 48 1 0 5.267616 0.592390 -2.431944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678975 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969747 3.350235 6.052365 2.987907 0.000000 6 N 2.561670 5.332054 8.679637 3.081408 4.854353 7 N 5.886821 4.476613 6.310544 2.866058 1.348617 8 N 7.035500 4.485500 5.892156 4.818875 2.187283 9 N 9.349405 12.822052 15.728347 9.488528 11.195447 10 C 3.804286 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347193 2.385509 3.818291 12 C 3.566923 2.870808 6.372483 2.404665 1.449709 13 C 4.982558 2.364633 4.128575 2.415933 2.829038 14 C 3.956144 4.172813 6.377735 2.799781 5.006340 15 C 1.746747 4.157365 7.813505 2.987875 4.299691 16 C 5.211780 1.353031 3.584286 3.724781 3.277186 17 C 6.212561 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244594 9.935618 4.328061 5.669019 19 C 6.519916 2.337805 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605202 21 C 5.809646 3.367908 5.782836 4.225860 1.342880 22 C 1.716806 5.992027 10.115679 5.054766 5.811236 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622742 11.090074 5.126005 6.662997 25 C 7.005429 4.981727 6.184922 4.081598 2.085482 26 C 4.705202 8.715020 12.394940 6.497355 7.808607 27 C 4.970296 8.032265 11.015266 4.836765 6.740836 28 C 6.079880 9.986994 13.495268 7.421596 8.845346 29 C 6.288639 9.395382 12.235313 6.015399 7.915643 30 C 6.759823 10.292415 13.422924 7.214645 8.892840 31 C 8.194242 11.690377 14.688103 8.451428 10.151089 32 H 2.793710 2.403867 6.051805 3.302107 4.047824 33 H 3.273685 3.865685 7.412432 2.531469 2.079010 34 H 3.199764 2.277825 6.434236 3.347908 2.061010 35 H 4.393189 4.995819 6.931923 2.490733 5.181117 36 H 4.824824 4.002497 5.448208 3.092612 5.134731 37 H 3.899060 4.710865 7.070240 3.825008 5.915945 38 H 5.158972 4.537573 6.337805 0.973316 2.544870 39 H 6.411979 4.488119 4.496153 2.343316 3.922845 40 H 6.935429 2.581013 2.606577 5.831134 4.981811 41 H 8.315990 5.190556 2.588100 4.773247 5.439617 42 H 5.661339 2.944491 5.835806 4.871670 2.129410 43 H 2.453882 6.796437 11.073651 6.086773 6.607572 44 H 7.963907 5.981783 6.604993 4.685676 3.126034 45 H 4.432968 8.691966 12.632993 6.992762 8.047777 46 H 4.894650 7.403079 10.085794 3.900420 6.063318 47 H 6.784592 10.851973 14.493274 8.464250 9.762388 48 H 7.113972 9.871673 12.354611 6.178083 8.226003 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902668 12.985803 0.000000 10 C 3.205331 2.970247 4.412358 10.351126 0.000000 11 C 2.485347 4.469582 5.834883 10.037403 1.556069 12 C 3.566363 2.425563 3.601387 10.410759 1.547609 13 C 4.643619 3.297736 4.153451 11.780599 1.531774 14 C 2.987993 5.397708 6.898516 10.049445 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078381 4.235191 12.891528 2.562598 17 C 5.449507 3.635231 4.542428 12.150153 2.549900 18 C 1.380016 6.078976 7.825425 6.863330 4.397176 19 C 6.835042 4.972000 4.698913 14.184698 3.855128 20 C 6.786621 4.604023 4.979369 13.503171 3.841003 21 C 6.079015 2.198654 1.320684 12.456305 3.526881 22 C 2.314560 6.480233 7.924108 7.766402 4.755470 23 C 7.359868 5.167328 5.032514 14.436648 4.321898 24 C 2.458056 6.843436 8.752873 5.388561 5.513375 25 C 6.515959 1.322263 1.354851 12.049947 4.072485 26 C 3.737739 8.043850 9.864826 4.831551 6.804800 27 C 2.835348 6.651556 8.744716 4.834892 5.564799 28 C 4.874565 8.926790 10.836623 3.508616 7.905925 29 C 4.219617 7.691433 9.824746 3.511104 6.863615 30 C 5.067176 8.769283 10.818367 2.596150 7.931463 31 C 6.471570 9.923982 11.998181 1.157623 9.260201 32 H 3.327837 4.937879 5.917106 10.937142 2.141790 33 H 3.002246 2.717937 4.206456 9.429654 2.157012 34 H 3.964607 3.301471 3.915742 11.013540 2.200144 35 H 2.736644 5.324762 7.090376 9.246031 2.805021 36 H 4.026041 5.483467 6.792507 11.004292 2.764259 37 H 3.218085 6.405812 7.851958 10.085276 3.493645 38 H 3.784051 2.055597 4.157050 9.697097 1.936053 39 H 5.210007 3.597033 4.929387 11.436023 2.718803 40 H 7.577492 5.771731 5.173993 15.033763 4.716347 41 H 7.525436 5.224024 5.630730 13.908296 4.716928 42 H 6.375704 3.225888 2.152638 13.012999 3.915705 43 H 3.356719 7.309267 8.648357 7.730722 5.766033 44 H 7.252693 2.101676 2.149233 12.298708 4.911054 45 H 4.091021 8.444843 10.107095 5.636526 7.095210 46 H 2.457841 5.881194 8.038390 5.657044 4.773990 47 H 5.840956 9.887244 11.734345 3.484614 8.890317 48 H 4.855248 7.832844 10.030352 3.488475 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884586 18 C 3.669231 4.397527 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878717 5.823143 20 C 4.715152 4.820696 2.436212 4.643479 6.139191 21 C 4.798988 2.529501 3.432449 6.006835 5.383480 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536391 7.009759 5.305171 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174338 26 C 6.157032 6.686681 8.308600 6.563299 4.720353 27 C 5.212392 5.775182 7.007557 5.349942 4.119446 28 C 7.349310 7.819755 9.410526 7.634254 5.969768 29 C 6.575061 7.053760 8.279938 6.615478 5.505195 30 C 7.528948 7.979798 9.398250 7.657099 6.297704 31 C 8.912521 9.315672 10.705809 8.968470 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013703 35 H 2.156734 4.157005 3.525819 1.090357 2.726636 36 H 2.170214 4.240238 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719522 3.919080 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676780 6.473863 41 H 5.594657 5.741795 3.423487 5.334122 6.994421 42 H 4.941540 2.862908 3.749457 6.235352 5.514700 43 H 4.949763 5.344548 7.149276 5.826935 3.494838 44 H 6.458263 4.454275 4.801495 7.240112 7.034435 45 H 6.335084 6.866050 8.578387 6.859836 4.841216 46 H 4.560336 5.158775 6.151000 4.602054 3.712584 47 H 8.289509 8.732514 10.400809 8.605172 6.867503 48 H 7.044922 7.486994 8.529238 6.954263 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197565 6.839889 4.125324 4.818360 22 C 6.637259 7.242009 1.368108 7.991673 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742088 1.474970 9.246083 9.113562 25 C 4.527230 4.172311 7.361970 5.128010 4.806488 26 C 9.113404 9.103346 2.508847 10.476017 10.470328 27 C 8.079061 7.506720 2.481873 9.378407 8.881033 28 C 10.306383 10.094897 3.779219 11.661054 11.474070 29 C 9.400930 8.676617 3.761310 10.682295 10.038915 30 C 10.435758 9.905004 4.267204 11.755363 11.279620 31 C 11.788891 11.129900 5.705713 13.093348 12.493637 32 H 2.764007 3.827941 4.316423 3.978454 4.790758 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942637 4.214239 4.642639 4.232651 5.214966 35 H 4.577628 3.786325 4.055879 5.598623 4.952851 36 H 3.417950 2.943272 5.331435 4.193481 3.797782 37 H 4.595759 4.579258 4.296015 5.552199 5.533386 38 H 3.969432 2.874383 4.901451 5.023338 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323642 4.699994 7.061396 3.989015 5.211855 43 H 7.551030 8.276483 2.211949 8.896373 9.535874 44 H 5.402229 4.693556 8.106446 5.875234 5.211911 45 H 9.239821 9.497025 2.735935 10.604705 10.837897 46 H 7.305293 6.537644 2.666694 8.560527 7.901784 47 H 11.245061 11.130000 4.657203 12.608259 12.507582 48 H 9.738716 8.758990 4.631820 10.965078 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763844 8.815015 0.000000 24 C 7.894090 2.538500 9.762657 0.000000 25 C 2.088158 7.684535 5.228543 8.128328 0.000000 26 C 8.980114 3.028772 11.066724 1.400548 9.295082 27 C 8.047112 3.765216 9.704328 1.400289 7.931161 28 C 10.048170 4.410189 12.167559 2.421230 10.159192 29 C 9.221481 4.947469 10.938255 2.420434 8.923943 30 C 10.157328 5.207352 12.109940 2.792413 9.990661 31 C 11.415342 6.621859 13.386671 4.230940 11.103738 32 H 4.775938 4.234027 4.824286 5.696455 5.927205 33 H 3.249916 3.800407 6.104908 4.647110 3.886485 34 H 2.646205 4.410905 5.194182 5.927456 4.133393 35 H 6.317102 4.857263 5.723638 4.842779 6.503510 36 H 5.993540 5.800001 4.322663 6.365262 6.457584 37 H 6.880158 4.686019 5.939095 5.334322 7.534550 38 H 3.771894 5.611254 5.075619 5.596459 3.255605 39 H 4.695343 7.212745 3.374477 7.350504 4.263931 40 H 4.572072 8.505807 2.162048 9.972978 5.820629 41 H 5.659578 9.383927 2.139944 9.782491 5.328590 42 H 1.081186 6.830491 4.884078 8.231086 3.149098 43 H 7.528479 1.079716 9.783717 2.942528 8.467958 44 H 3.131976 8.537508 5.763333 8.743880 1.080287 45 H 9.133810 2.734615 11.312909 2.160692 9.671345 46 H 7.397568 4.023472 8.789959 2.144554 7.166080 47 H 10.926239 5.077214 13.163930 3.406425 11.098906 48 H 9.545780 5.889414 11.089650 3.405707 9.021078 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076547 7.522088 8.388423 33 H 5.755056 4.908972 6.846527 6.150345 7.016337 34 H 6.962546 6.385350 8.189915 7.704124 8.516591 35 H 6.162559 4.636113 7.099721 5.818035 6.952368 36 H 7.643245 6.328632 8.696046 7.561452 8.660597 37 H 6.466077 5.532133 7.557655 6.772086 7.691299 38 H 6.936989 5.226503 7.792180 6.311363 7.520276 39 H 8.741373 6.936244 9.624972 8.014147 9.302237 40 H 11.144690 10.212316 12.378214 11.543038 12.560928 41 H 11.163375 9.420713 12.093973 10.500033 11.792794 42 H 9.247455 8.547052 10.396188 9.777014 10.636713 43 H 2.923156 4.302694 4.254191 5.302103 5.282166 44 H 9.916596 8.402465 10.679086 9.284980 10.390039 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339910 3.341167 0.000000 34 H 9.893782 2.573863 1.783483 0.000000 35 H 8.200749 3.061796 4.238090 4.687726 0.000000 36 H 9.943492 2.509401 4.736684 4.532748 1.778523 37 H 9.003766 2.491901 4.900986 4.835081 1.775137 38 H 8.697801 4.037876 2.548374 3.499531 3.434280 39 H 10.458429 4.277047 4.511724 4.671529 3.439445 40 H 13.925410 4.518387 6.127529 4.698697 6.488559 41 H 12.943046 5.762692 6.580691 6.223677 5.501809 42 H 11.942032 4.683704 3.643014 2.539145 6.703816 43 H 6.625247 5.171890 4.617362 5.172907 5.919773 44 H 11.413926 6.866887 4.775142 5.184956 7.118378 45 H 4.588771 6.832743 5.972495 6.974428 6.619807 46 H 4.605526 5.574613 4.396571 5.879894 3.792303 47 H 2.671226 8.955803 7.747491 9.034568 8.115532 48 H 2.672553 8.056064 6.631147 8.241799 6.046526 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791467 0.000000 39 H 3.052542 4.605689 2.415216 0.000000 40 H 5.022572 6.229373 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219112 6.998021 4.581577 5.354628 4.198482 43 H 6.846021 5.664848 6.588533 8.267689 9.343638 44 H 7.141371 8.294926 3.774562 4.628930 6.596025 45 H 7.947497 6.666699 7.464462 9.247000 11.185458 46 H 5.505033 4.936392 4.298988 5.911033 9.446100 47 H 9.679176 8.465174 8.829149 10.685880 13.288413 48 H 7.813041 7.194304 6.398695 7.991243 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138554 0.000000 43 H 10.425421 7.478788 0.000000 44 H 5.536346 4.164860 9.324065 0.000000 45 H 11.601786 9.278609 2.277367 10.372183 0.000000 46 H 8.396534 7.964846 4.766837 7.606815 4.292403 47 H 13.148095 11.227612 4.714403 11.628753 2.464818 48 H 10.444480 10.192768 6.321577 9.266625 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960117414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000083 -0.000002987 -0.000001639 2 9 -0.000000021 -0.000002265 -0.000001026 3 9 0.000000195 0.000001170 -0.000001352 4 8 0.000000005 0.000001336 0.000000431 5 7 -0.000000214 -0.000001038 0.000002220 6 7 -0.000000182 -0.000000250 -0.000000896 7 7 -0.000000268 0.000000079 0.000003025 8 7 -0.000000152 -0.000001032 0.000004041 9 7 -0.000000027 0.000002577 0.000001587 10 6 0.000000111 -0.000000009 -0.000000193 11 6 0.000000101 -0.000000338 -0.000001660 12 6 -0.000000095 -0.000001331 0.000001006 13 6 0.000000083 0.000000349 -0.000000488 14 6 0.000000225 0.000000977 -0.000002793 15 6 0.000000222 -0.000000959 -0.000001556 16 6 0.000000013 -0.000000849 -0.000000909 17 6 0.000000024 0.000001793 -0.000000463 18 6 -0.000000057 -0.000001044 -0.000000902 19 6 -0.000000039 -0.000000583 -0.000001312 20 6 0.000000164 0.000002094 -0.000000625 21 6 -0.000000289 -0.000001813 0.000002745 22 6 -0.000000067 -0.000002635 -0.000001017 23 6 0.000000089 0.000000913 -0.000001104 24 6 0.000000039 -0.000000319 -0.000000286 25 6 -0.000000262 0.000000058 0.000004121 26 6 0.000000139 -0.000001008 -0.000000356 27 6 0.000000086 0.000001235 0.000000020 28 6 -0.000000065 -0.000000239 -0.000000048 29 6 0.000000258 0.000001911 0.000000776 30 6 0.000000096 0.000001224 0.000000622 31 6 -0.000000189 0.000001843 0.000001200 32 1 0.000000061 -0.000001317 -0.000002232 33 1 -0.000000161 -0.000001292 0.000001398 34 1 -0.000000161 -0.000002418 0.000000514 35 1 0.000000226 0.000001881 -0.000002245 36 1 0.000000248 0.000001411 -0.000003002 37 1 0.000000272 0.000000659 -0.000003875 38 1 -0.000000030 0.000001454 0.000001471 39 1 0.000000141 0.000002706 -0.000000012 40 1 0.000000035 -0.000001519 -0.000001572 41 1 0.000000200 0.000003235 -0.000000518 42 1 -0.000000264 -0.000002909 0.000002230 43 1 -0.000000060 -0.000003496 -0.000000971 44 1 -0.000000268 0.000000976 0.000004959 45 1 -0.000000075 -0.000002193 -0.000000739 46 1 0.000000049 0.000001761 0.000000219 47 1 -0.000000109 -0.000000888 0.000000095 48 1 0.000000055 0.000003089 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000100 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= -6.37D-12 DEPred=-8.95D-12 R= 7.11D-01 Trust test= 7.11D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00326 0.00422 0.00672 0.00760 Eigenvalues --- 0.00895 0.01013 0.01357 0.01418 0.01498 Eigenvalues --- 0.01605 0.01816 0.01928 0.02097 0.02111 Eigenvalues --- 0.02149 0.02155 0.02183 0.02188 0.02192 Eigenvalues --- 0.02205 0.02211 0.02214 0.02226 0.02239 Eigenvalues --- 0.02253 0.02274 0.02280 0.02286 0.02331 Eigenvalues --- 0.02491 0.02516 0.02737 0.02793 0.04018 Eigenvalues --- 0.04587 0.04877 0.05194 0.05457 0.05545 Eigenvalues --- 0.05651 0.05771 0.05943 0.06699 0.06786 Eigenvalues --- 0.07460 0.08365 0.08418 0.09300 0.12669 Eigenvalues --- 0.14678 0.15569 0.15944 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16045 0.16064 0.16221 0.16641 0.17228 Eigenvalues --- 0.17543 0.19594 0.20655 0.21958 0.22288 Eigenvalues --- 0.22605 0.23113 0.23480 0.24066 0.24080 Eigenvalues --- 0.24266 0.24581 0.24912 0.24999 0.25104 Eigenvalues --- 0.25444 0.25878 0.25917 0.26258 0.27532 Eigenvalues --- 0.28547 0.28756 0.29419 0.30334 0.31615 Eigenvalues --- 0.32718 0.33364 0.34066 0.34267 0.34508 Eigenvalues --- 0.34536 0.34580 0.34663 0.34936 0.35230 Eigenvalues --- 0.35454 0.35481 0.35528 0.35598 0.35614 Eigenvalues --- 0.35691 0.35843 0.35947 0.36137 0.36307 Eigenvalues --- 0.37606 0.39839 0.41188 0.41984 0.42780 Eigenvalues --- 0.43180 0.44014 0.44807 0.45807 0.46461 Eigenvalues --- 0.46642 0.46843 0.47473 0.47513 0.47786 Eigenvalues --- 0.48051 0.49546 0.49919 0.51768 0.52817 Eigenvalues --- 0.53242 0.53806 0.56592 0.56775 0.61581 Eigenvalues --- 0.64447 0.69409 1.30451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.01039017D-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: 0.26488 0.73512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 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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 0.000012 0.000004 NO Predicted change in Energy=-3.164410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575300 2.611107 2 9 0 -3.549011 -0.892815 1.752689 3 9 0 -6.948411 -0.977027 -1.461311 4 8 0 -0.786726 0.285417 -1.240543 5 7 0 -2.176564 2.001762 0.771944 6 7 0 1.562164 -1.048766 0.241943 7 7 0 -1.970188 2.735654 -0.340520 8 7 0 -3.793226 3.475026 0.761701 9 7 0 8.674534 0.822572 -1.718232 10 6 0 -1.503633 -0.190095 -0.129155 11 6 0 -0.871359 -1.552367 0.278023 12 6 0 -1.367108 0.826946 1.029328 13 6 0 -2.977650 -0.400927 -0.488535 14 6 0 -0.777686 -2.496317 -0.923307 15 6 0 0.491057 -1.368102 0.895003 16 6 0 -3.933643 -0.747342 0.463662 17 6 0 -3.427262 -0.257171 -1.801621 18 6 0 2.658341 -0.942797 1.073574 19 6 0 -5.271763 -0.946239 0.173258 20 6 0 -4.761814 -0.448910 -2.146722 21 6 0 -3.273786 2.445893 1.406119 22 6 0 2.401162 -1.189180 2.394511 23 6 0 -5.660474 -0.789921 -1.148800 24 6 0 3.961476 -0.574992 0.488684 25 6 0 -2.963020 3.608052 -0.300694 26 6 0 5.147291 -0.667912 1.228103 27 6 0 4.015772 -0.122114 -0.835236 28 6 0 6.361363 -0.307427 0.665614 29 6 0 5.226179 0.239292 -1.407620 30 6 0 6.402980 0.149105 -0.656877 31 6 0 7.661381 0.522257 -1.245557 32 1 0 -1.530179 -1.985198 1.038820 33 1 0 -0.318846 1.128049 1.100267 34 1 0 -1.690821 0.404718 1.980772 35 1 0 -0.106674 -2.071776 -1.670559 36 1 0 -1.762973 -2.646173 -1.370747 37 1 0 -0.385898 -3.465422 -0.607123 38 1 0 -1.007181 1.226935 -1.351392 39 1 0 -2.700796 0.002991 -2.562549 40 1 0 -5.980663 -1.210146 0.947706 41 1 0 -5.109346 -0.338296 -3.166634 42 1 0 -3.640980 1.995476 2.317852 43 1 0 3.078620 -1.157057 3.234634 44 1 0 -3.084636 4.365030 -1.061756 45 1 0 5.127623 -1.037445 2.247896 46 1 0 3.095197 -0.057274 -1.403574 47 1 0 7.278737 -0.382216 1.238584 48 1 0 5.267619 0.592365 -2.431951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542660 4.240033 6.293558 0.000000 5 N 4.969745 3.350230 6.052366 2.987907 0.000000 6 N 2.561670 5.332052 8.679637 3.081410 4.854349 7 N 5.886822 4.476605 6.310537 2.866057 1.348616 8 N 7.035494 4.485502 5.892177 4.818882 2.187283 9 N 9.349405 12.822047 15.728350 9.488528 11.195436 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818291 12 C 3.566921 2.870806 6.372483 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172818 6.377737 2.799779 5.006340 15 C 1.746747 4.157363 7.813504 2.987877 4.299689 16 C 5.211776 1.353031 3.584286 3.724781 3.277184 17 C 6.212559 3.612753 3.610055 2.753478 3.645581 18 C 2.536693 6.244590 9.935618 4.328063 5.669013 19 C 6.519911 2.337806 2.341775 4.861211 4.316178 20 C 7.362221 4.107718 2.351574 4.142671 4.605206 21 C 5.809639 3.367911 5.782855 4.225866 1.342880 22 C 1.716806 5.992021 10.115675 5.054768 5.811231 23 C 7.466645 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622737 11.090074 5.126007 6.662989 25 C 7.005428 4.981724 6.184927 4.081602 2.085482 26 C 4.705202 8.715012 12.394939 6.497354 7.808591 27 C 4.970297 8.032264 11.015269 4.836769 6.740837 28 C 6.079880 9.986987 13.495268 7.421595 8.845329 29 C 6.288640 9.395380 12.235316 6.015402 7.915642 30 C 6.759823 10.292411 13.422925 7.214646 8.892831 31 C 8.194242 11.690372 14.688105 8.451428 10.151079 32 H 2.793710 2.403870 6.051802 3.302107 4.047824 33 H 3.273686 3.865683 7.412433 2.531468 2.079011 34 H 3.199759 2.277824 6.434237 3.347908 2.061010 35 H 4.393189 4.995824 6.931928 2.490731 5.181117 36 H 4.824824 4.002505 5.448212 3.092609 5.134732 37 H 3.899060 4.710871 7.070242 3.825007 5.915945 38 H 5.158975 4.537571 6.337803 0.973316 2.544871 39 H 6.411978 4.488119 4.496153 2.343316 3.922849 40 H 6.935424 2.581013 2.606578 5.831134 4.981808 41 H 8.315988 5.190557 2.588100 4.773248 5.439621 42 H 5.661329 2.944502 5.835833 4.871677 2.129410 43 H 2.453882 6.796430 11.073647 6.086775 6.607566 44 H 7.963906 5.981778 6.604996 4.685680 3.126034 45 H 4.432967 8.691957 12.632991 6.992760 8.047755 46 H 4.894652 7.403081 10.085798 3.900428 6.063329 47 H 6.784591 10.851964 14.493273 8.464248 9.762367 48 H 7.113973 9.871673 12.354616 6.178088 8.226008 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611177 10.902664 12.985785 0.000000 10 C 3.205330 2.970245 4.412365 10.351123 0.000000 11 C 2.485347 4.469580 5.834889 10.037403 1.556069 12 C 3.566358 2.425563 3.601388 10.410749 1.547609 13 C 4.643619 3.297732 4.153465 11.780599 1.531774 14 C 2.987994 5.397705 6.898526 10.049448 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078373 4.235202 12.891526 2.562597 17 C 5.449509 3.635228 4.542449 12.150155 2.549900 18 C 1.380016 6.078975 7.825416 6.863330 4.397174 19 C 6.835041 4.971992 4.698928 14.184698 3.855128 20 C 6.786622 4.604019 4.979393 13.503175 3.841003 21 C 6.079009 2.198654 1.320684 12.456288 3.526888 22 C 2.314560 6.480233 7.924097 7.766403 4.755469 23 C 7.359869 5.167322 5.032535 14.436650 4.321898 24 C 2.458056 6.843434 8.752861 5.388561 5.513373 25 C 6.515957 1.322263 1.354851 12.049937 4.072488 26 C 3.737740 8.043839 9.864801 4.831550 6.804796 27 C 2.835346 6.651563 8.744716 4.834892 5.564800 28 C 4.874566 8.926779 10.836598 3.508616 7.905921 29 C 4.219616 7.691438 9.824744 3.511104 6.863615 30 C 5.067176 8.769279 10.818351 2.596150 7.931461 31 C 6.471570 9.923978 11.998165 1.157623 9.260199 32 H 3.327837 4.937878 5.917112 10.937142 2.141790 33 H 3.002240 2.717939 4.206452 9.429642 2.157012 34 H 3.964600 3.301471 3.915741 11.013529 2.200144 35 H 2.736646 5.324760 7.090385 9.246034 2.805021 36 H 4.026042 5.483463 6.792520 11.004295 2.764259 37 H 3.218087 6.405810 7.851966 10.085281 3.493645 38 H 3.784054 2.055597 4.157057 9.697098 1.936053 39 H 5.210009 3.597033 4.929408 11.436027 2.718803 40 H 7.577492 5.771722 5.174004 15.033761 4.716347 41 H 7.525437 5.224022 5.630756 13.908301 4.716928 42 H 6.375697 3.225888 2.152638 13.012977 3.915714 43 H 3.356719 7.309267 8.648344 7.730723 5.766032 44 H 7.252694 2.101676 2.149233 12.298702 4.911057 45 H 4.091024 8.444827 10.107062 5.636526 7.095204 46 H 2.457839 5.881212 8.038403 5.657044 4.773994 47 H 5.840958 9.887229 11.734312 3.484613 8.890311 48 H 4.855246 7.832856 10.030357 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865574 4.488805 17 C 3.540493 3.665217 1.395353 3.578472 4.884585 18 C 3.669232 4.397521 5.873517 4.266994 2.215827 19 C 4.443188 4.373028 2.449141 4.878722 5.823142 20 C 4.715151 4.820698 2.436212 4.643479 6.139191 21 C 4.798993 2.529502 3.432462 6.006844 5.383478 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177282 6.507900 24 C 4.935173 5.536383 7.009759 5.305173 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174339 26 C 6.157034 6.686667 8.308598 6.563306 4.720354 27 C 5.212391 5.775181 7.007559 5.349938 4.119445 28 C 7.349311 7.819741 9.410524 7.634260 5.969769 29 C 6.575060 7.053757 8.279940 6.615475 5.505195 30 C 7.528948 7.979789 9.398249 7.657102 6.297704 31 C 8.912521 9.315663 10.705809 8.968472 7.718096 32 H 1.095536 2.816884 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176292 2.632270 34 H 2.720488 1.090097 2.898701 4.205174 3.013698 35 H 2.156734 4.157003 3.525821 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754801 3.745027 39 H 3.719520 3.919082 2.131040 3.554154 4.901274 40 H 5.164356 5.043936 3.425743 5.676785 6.473862 41 H 5.594655 5.741797 3.423487 5.334121 6.994420 42 H 4.941547 2.862909 3.749475 6.235364 5.514697 43 H 4.949763 5.344543 7.149274 5.826936 3.494838 44 H 6.458265 4.454276 4.801497 7.240115 7.034436 45 H 6.335087 6.866032 8.578383 6.859847 4.841218 46 H 4.560333 5.158781 6.151005 4.602044 3.712583 47 H 8.289511 8.732497 10.400805 8.605181 6.867504 48 H 7.044920 7.486995 8.529241 6.954256 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765456 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394169 4.197584 6.839878 4.125339 4.818380 22 C 6.637255 7.242009 1.368108 7.991669 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897039 7.742089 1.474970 9.246081 9.113564 25 C 4.527230 4.172320 7.361966 5.128011 4.806497 26 C 9.113399 9.103346 2.508847 10.476014 10.470328 27 C 8.079062 7.506723 2.481873 9.378409 8.881036 28 C 10.306379 10.094897 3.779219 11.661051 11.474071 29 C 9.400930 8.676621 3.761310 10.682296 10.038919 30 C 10.435756 9.905007 4.267204 11.755362 11.279623 31 C 11.788889 11.129902 5.705714 13.093348 12.493640 32 H 2.764007 3.827938 4.316423 3.978453 4.790754 33 H 4.121785 4.472364 3.626673 5.449166 5.724483 34 H 2.942637 4.214240 4.642630 4.232652 5.214967 35 H 4.577632 3.786327 4.055881 5.598628 4.952853 36 H 3.417956 2.943270 5.331436 4.193487 3.797782 37 H 4.595763 4.579257 4.296018 5.552203 5.533386 38 H 3.969429 2.874381 4.901454 5.023336 4.187872 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644056 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323661 4.700016 7.061382 3.989038 5.211882 43 H 7.551025 8.276482 2.211949 8.896368 9.535872 44 H 5.402227 4.693563 8.106444 5.875233 5.211918 45 H 9.239815 9.497024 2.735936 10.604701 10.837897 46 H 7.305296 6.537650 2.666694 8.560530 7.901789 47 H 11.245056 11.129999 4.657203 12.608255 12.507582 48 H 9.738718 8.758995 4.631821 10.965081 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763863 8.815012 0.000000 24 C 7.894076 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228548 8.128322 0.000000 26 C 8.980089 3.028771 11.066723 1.400548 9.295065 27 C 8.047110 3.765217 9.704330 1.400289 7.931167 28 C 10.048144 4.410189 12.167558 2.421230 10.159176 29 C 9.221476 4.947470 10.938258 2.420434 8.923946 30 C 10.157312 5.207353 12.109942 2.792413 9.990653 31 C 11.415325 6.621860 13.386673 4.230940 11.103730 32 H 4.775944 4.234027 4.824283 5.696455 5.927207 33 H 3.249912 3.800402 6.104909 4.647100 3.886485 34 H 2.646205 4.410897 5.194183 5.927446 4.133392 35 H 6.317109 4.857264 5.723642 4.842781 6.503514 36 H 5.993553 5.800002 4.322667 6.365264 6.457589 37 H 6.880166 4.686020 5.939097 5.334326 7.534554 38 H 3.771899 5.611257 5.075617 5.596461 3.255609 39 H 4.695361 7.212745 3.374477 7.350507 4.263943 40 H 4.572083 8.505802 2.162048 9.972975 5.820628 41 H 5.659599 9.383926 2.139944 9.782494 5.328601 42 H 1.081186 6.830474 4.884104 8.231068 3.149098 43 H 7.528464 1.079716 9.783713 2.942529 8.467953 44 H 3.131976 8.537506 5.763336 8.743876 1.080287 45 H 9.133778 2.734613 11.312906 2.160692 9.671322 46 H 7.397578 4.023475 8.789963 2.144554 7.166097 47 H 10.926207 5.077213 13.163928 3.406425 11.098883 48 H 9.545782 5.889416 11.089654 3.405707 9.021090 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076548 7.522087 8.388423 33 H 5.755039 4.908970 6.846510 6.150341 7.016326 34 H 6.962530 6.385346 8.189899 7.704119 8.516580 35 H 6.162567 4.636109 7.099728 5.818032 6.952371 36 H 7.643251 6.328628 8.696052 7.561449 8.660599 37 H 6.466088 5.532128 7.557666 6.772083 7.691303 38 H 6.936986 5.226510 7.792177 6.311369 7.520277 39 H 8.741375 6.936248 9.624974 8.014152 9.302240 40 H 11.144685 10.212316 12.378210 11.543038 12.560926 41 H 11.163376 9.420718 12.093975 10.500039 11.792798 42 H 9.247426 8.547046 10.396158 9.777005 10.636692 43 H 2.923154 4.302697 4.254190 5.302106 5.282167 44 H 9.916581 8.402474 10.679071 9.284987 10.390034 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339899 3.341169 0.000000 34 H 9.893771 2.573864 1.783483 0.000000 35 H 8.200751 3.061796 4.238086 4.687724 0.000000 36 H 9.943494 2.509401 4.736683 4.532749 1.778523 37 H 9.003770 2.491901 4.900985 4.835081 1.775137 38 H 8.697802 4.037876 2.548376 3.499532 3.434279 39 H 10.458433 4.277044 4.511725 4.671531 3.439444 40 H 13.925408 4.518386 6.127528 4.698697 6.488564 41 H 12.943051 5.762688 6.580692 6.223678 5.501811 42 H 11.942011 4.683713 3.643009 2.539144 6.703825 43 H 6.625248 5.171889 4.617359 5.172898 5.919774 44 H 11.413921 6.866888 4.775143 5.184956 7.118382 45 H 4.588771 6.832746 5.972474 6.974408 6.619818 46 H 4.605526 5.574610 4.396578 5.879898 3.792291 47 H 2.671226 8.955805 7.747470 9.034549 8.115542 48 H 2.672554 8.056062 6.631148 8.241797 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791465 0.000000 39 H 3.052536 4.605685 2.415216 0.000000 40 H 5.022580 6.229379 5.996727 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506494 4.295010 42 H 6.219130 6.998031 4.581583 5.354648 4.198503 43 H 6.846022 5.664850 6.588537 8.267689 9.343632 44 H 7.141375 8.294929 3.774566 4.628941 6.596021 45 H 7.947508 6.666717 7.464457 9.247001 11.185452 46 H 5.505024 4.936378 4.299002 5.911039 9.446103 47 H 9.679185 8.465188 8.829144 10.685882 13.288407 48 H 7.813035 7.194295 6.398704 7.991249 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138581 0.000000 43 H 10.425420 7.478768 0.000000 44 H 5.536356 4.164859 9.324062 0.000000 45 H 11.601788 9.278572 2.277361 10.372161 0.000000 46 H 8.396539 7.964852 4.766841 7.606835 4.292403 47 H 13.148098 11.227575 4.714401 11.628732 2.464818 48 H 10.444487 10.192766 6.321580 9.266640 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959130221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000002970 -0.000001618 2 9 -0.000000055 -0.000002273 -0.000001114 3 9 0.000000142 0.000001163 -0.000001372 4 8 0.000000036 0.000001354 0.000000436 5 7 -0.000000138 -0.000000986 0.000002301 6 7 0.000000065 -0.000000188 -0.000001044 7 7 -0.000000187 0.000000239 0.000003227 8 7 -0.000000384 -0.000001217 0.000003887 9 7 0.000000055 0.000002567 0.000001520 10 6 -0.000000028 0.000000020 -0.000000199 11 6 0.000000069 -0.000000392 -0.000001714 12 6 -0.000000172 -0.000001271 0.000000997 13 6 0.000000032 0.000000317 -0.000000459 14 6 0.000000225 0.000000986 -0.000002773 15 6 -0.000000019 -0.000001001 -0.000001406 16 6 0.000000026 -0.000000836 -0.000000986 17 6 0.000000143 0.000001803 -0.000000291 18 6 0.000000050 -0.000001067 -0.000000741 19 6 0.000000111 -0.000000590 -0.000001200 20 6 0.000000146 0.000002105 -0.000000662 21 6 -0.000000251 -0.000001901 0.000002765 22 6 -0.000000088 -0.000002580 -0.000001139 23 6 0.000000065 0.000000881 -0.000001093 24 6 -0.000000004 -0.000000308 -0.000000329 25 6 -0.000000168 0.000000132 0.000004032 26 6 -0.000000072 -0.000001069 -0.000000355 27 6 0.000000054 0.000001196 0.000000232 28 6 0.000000017 -0.000000331 0.000000090 29 6 0.000000062 0.000001976 0.000000671 30 6 0.000000040 0.000001186 0.000000648 31 6 -0.000000034 0.000001921 0.000001163 32 1 0.000000081 -0.000001324 -0.000002241 33 1 -0.000000161 -0.000001312 0.000001387 34 1 -0.000000124 -0.000002402 0.000000486 35 1 0.000000227 0.000001882 -0.000002251 36 1 0.000000254 0.000001425 -0.000002998 37 1 0.000000273 0.000000643 -0.000003860 38 1 -0.000000014 0.000001445 0.000001464 39 1 0.000000121 0.000002722 -0.000000033 40 1 0.000000014 -0.000001529 -0.000001600 41 1 0.000000179 0.000003245 -0.000000545 42 1 -0.000000269 -0.000002941 0.000002214 43 1 -0.000000127 -0.000003512 -0.000001040 44 1 -0.000000258 0.000000984 0.000004945 45 1 -0.000000052 -0.000002217 -0.000000804 46 1 0.000000061 0.000001816 0.000000233 47 1 -0.000000056 -0.000000929 0.000000066 48 1 0.000000086 0.000003136 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 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= 1.68D-11 DEPred=-3.16D-11 R=-5.32D-01 Trust test=-5.32D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00298 0.00381 0.00594 0.00745 Eigenvalues --- 0.00882 0.01003 0.01316 0.01406 0.01491 Eigenvalues --- 0.01583 0.01816 0.01918 0.02097 0.02112 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02191 Eigenvalues --- 0.02204 0.02210 0.02214 0.02226 0.02239 Eigenvalues --- 0.02251 0.02274 0.02280 0.02286 0.02330 Eigenvalues --- 0.02485 0.02517 0.02660 0.02792 0.04019 Eigenvalues --- 0.04604 0.04877 0.05207 0.05415 0.05544 Eigenvalues --- 0.05651 0.05767 0.05944 0.06607 0.06628 Eigenvalues --- 0.07409 0.08264 0.08396 0.09289 0.12650 Eigenvalues --- 0.14713 0.15504 0.15944 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16052 0.16061 0.16229 0.16655 0.17146 Eigenvalues --- 0.17627 0.19483 0.20684 0.21963 0.22282 Eigenvalues --- 0.22613 0.23040 0.23478 0.24067 0.24113 Eigenvalues --- 0.24353 0.24619 0.24915 0.25004 0.25101 Eigenvalues --- 0.25471 0.25848 0.25925 0.26251 0.27513 Eigenvalues --- 0.28446 0.28646 0.29399 0.30167 0.31608 Eigenvalues --- 0.32691 0.33385 0.34066 0.34271 0.34509 Eigenvalues --- 0.34545 0.34580 0.34703 0.34960 0.35233 Eigenvalues --- 0.35462 0.35482 0.35527 0.35607 0.35613 Eigenvalues --- 0.35689 0.35816 0.35951 0.36141 0.36340 Eigenvalues --- 0.37551 0.39785 0.41206 0.41997 0.42779 Eigenvalues --- 0.43185 0.44011 0.44675 0.45824 0.46473 Eigenvalues --- 0.46636 0.46787 0.47420 0.47522 0.47822 Eigenvalues --- 0.48045 0.49436 0.50005 0.51287 0.52752 Eigenvalues --- 0.53032 0.53776 0.56049 0.56717 0.61568 Eigenvalues --- 0.64651 0.69655 1.30417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.07898664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92543228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 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-0.00000 -0.00000 -3.13219 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.186518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575290 2.611112 2 9 0 -3.549013 -0.892820 1.752688 3 9 0 -6.948407 -0.977032 -1.461319 4 8 0 -0.786724 0.285423 -1.240536 5 7 0 -2.176570 2.001764 0.771947 6 7 0 1.562165 -1.048762 0.241946 7 7 0 -1.970187 2.735661 -0.340514 8 7 0 -3.793244 3.475015 0.761688 9 7 0 8.674537 0.822558 -1.718242 10 6 0 -1.503633 -0.190091 -0.129150 11 6 0 -0.871358 -1.552362 0.278029 12 6 0 -1.367114 0.826950 1.029334 13 6 0 -2.977649 -0.400926 -0.488533 14 6 0 -0.777684 -2.496313 -0.923300 15 6 0 0.491059 -1.368095 0.895008 16 6 0 -3.933643 -0.747346 0.463661 17 6 0 -3.427259 -0.257168 -1.801620 18 6 0 2.658344 -0.942792 1.073576 19 6 0 -5.271762 -0.946245 0.173253 20 6 0 -4.761810 -0.448908 -2.146724 21 6 0 -3.273803 2.445885 1.406110 22 6 0 2.401166 -1.189172 2.394514 23 6 0 -5.660471 -0.789924 -1.148805 24 6 0 3.961478 -0.574992 0.488683 25 6 0 -2.963026 3.608051 -0.300698 26 6 0 5.147296 -0.667924 1.228097 27 6 0 4.015772 -0.122104 -0.835233 28 6 0 6.361368 -0.307443 0.665606 29 6 0 5.226179 0.239299 -1.407620 30 6 0 6.402983 0.149098 -0.656882 31 6 0 7.661384 0.522246 -1.245564 32 1 0 -1.530176 -1.985193 1.038827 33 1 0 -0.318852 1.128055 1.100277 34 1 0 -1.690828 0.404721 1.980777 35 1 0 -0.106673 -2.071772 -1.670553 36 1 0 -1.762971 -2.646171 -1.370739 37 1 0 -0.385894 -3.465417 -0.607115 38 1 0 -1.007179 1.226941 -1.351384 39 1 0 -2.700792 0.002999 -2.562546 40 1 0 -5.980663 -1.210155 0.947700 41 1 0 -5.109340 -0.338292 -3.166636 42 1 0 -3.641004 1.995464 2.317837 43 1 0 3.078624 -1.157048 3.234635 44 1 0 -3.084639 4.365029 -1.061759 45 1 0 5.127629 -1.037466 2.247887 46 1 0 3.095195 -0.057254 -1.403567 47 1 0 7.278744 -0.382243 1.238572 48 1 0 5.267618 0.592378 -2.431948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542657 4.240034 6.293558 0.000000 5 N 4.969746 3.350235 6.052366 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081409 4.854354 7 N 5.886820 4.476612 6.310544 2.866058 1.348616 8 N 7.035499 4.485501 5.892159 4.818876 2.187283 9 N 9.349405 12.822053 15.728347 9.488529 11.195450 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347193 2.385509 3.818291 12 C 3.566922 2.870808 6.372483 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829039 14 C 3.956145 4.172813 6.377734 2.799781 5.006340 15 C 1.746747 4.157365 7.813505 2.987875 4.299691 16 C 5.211780 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244595 9.935618 4.328061 5.669019 19 C 6.519916 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605203 21 C 5.809644 3.367909 5.782839 4.225860 1.342880 22 C 1.716806 5.992027 10.115679 5.054766 5.811236 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622742 11.090074 5.126006 6.662998 25 C 7.005428 4.981728 6.184924 4.081598 2.085482 26 C 4.705203 8.715020 12.394940 6.497355 7.808606 27 C 4.970296 8.032267 11.015267 4.836767 6.740841 28 C 6.079880 9.986995 13.495268 7.421596 8.845345 29 C 6.288639 9.395384 12.235313 6.015401 7.915648 30 C 6.759823 10.292416 13.422924 7.214646 8.892842 31 C 8.194242 11.690378 14.688103 8.451428 10.151092 32 H 2.793710 2.403867 6.051804 3.302107 4.047824 33 H 3.273684 3.865684 7.412433 2.531469 2.079010 34 H 3.199764 2.277825 6.434236 3.347908 2.061010 35 H 4.393190 4.995819 6.931922 2.490732 5.181117 36 H 4.824825 4.002497 5.448208 3.092612 5.134731 37 H 3.899060 4.710865 7.070240 3.825008 5.915945 38 H 5.158971 4.537573 6.337805 0.973316 2.544870 39 H 6.411979 4.488119 4.496153 2.343316 3.922845 40 H 6.935429 2.581013 2.606577 5.831134 4.981811 41 H 8.315990 5.190556 2.588100 4.773247 5.439618 42 H 5.661338 2.944493 5.835809 4.871671 2.129410 43 H 2.453882 6.796437 11.073651 6.086772 6.607571 44 H 7.963905 5.981784 6.604996 4.685676 3.126034 45 H 4.432968 8.691966 12.632993 6.992761 8.047773 46 H 4.894651 7.403082 10.085795 3.900423 6.063326 47 H 6.784592 10.851973 14.493274 8.464249 9.762386 48 H 7.113973 9.871675 12.354612 6.178086 8.226010 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902671 12.985805 0.000000 10 C 3.205331 2.970247 4.412359 10.351126 0.000000 11 C 2.485347 4.469582 5.834884 10.037403 1.556069 12 C 3.566364 2.425563 3.601387 10.410761 1.547609 13 C 4.643620 3.297737 4.153453 11.780600 1.531774 14 C 2.987992 5.397708 6.898518 10.049444 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078381 4.235193 12.891528 2.562598 17 C 5.449508 3.635232 4.542431 12.150153 2.549900 18 C 1.380016 6.078977 7.825425 6.863330 4.397176 19 C 6.835042 4.972000 4.698916 14.184699 3.855128 20 C 6.786621 4.604023 4.979372 13.503171 3.841003 21 C 6.079016 2.198654 1.320684 12.456308 3.526882 22 C 2.314560 6.480232 7.924107 7.766403 4.755470 23 C 7.359868 5.167328 5.032518 14.436648 4.321898 24 C 2.458056 6.843437 8.752874 5.388561 5.513375 25 C 6.515959 1.322263 1.354851 12.049950 4.072486 26 C 3.737739 8.043848 9.864823 4.831551 6.804800 27 C 2.835347 6.651561 8.744721 4.834892 5.564801 28 C 4.874565 8.926789 10.836621 3.508616 7.905925 29 C 4.219616 7.691438 9.824752 3.511104 6.863617 30 C 5.067176 8.769285 10.818369 2.596150 7.931464 31 C 6.471570 9.923985 11.998184 1.157623 9.260202 32 H 3.327837 4.937879 5.917107 10.937142 2.141790 33 H 3.002247 2.717937 4.206455 9.429657 2.157012 34 H 3.964608 3.301471 3.915742 11.013543 2.200144 35 H 2.736644 5.324762 7.090377 9.246030 2.805021 36 H 4.026040 5.483467 6.792509 11.004291 2.764259 37 H 3.218084 6.405812 7.851959 10.085274 3.493645 38 H 3.784052 2.055597 4.157051 9.697099 1.936053 39 H 5.210007 3.597033 4.929389 11.436023 2.718803 40 H 7.577493 5.771731 5.173995 15.033764 4.716347 41 H 7.525436 5.224025 5.630733 13.908295 4.716928 42 H 6.375705 3.225888 2.152638 13.013001 3.915706 43 H 3.356719 7.309266 8.648356 7.730723 5.766033 44 H 7.252694 2.101676 2.149233 12.298711 4.911055 45 H 4.091022 8.444839 10.107089 5.636526 7.095209 46 H 2.457840 5.881203 8.038398 5.657044 4.773992 47 H 5.840957 9.887242 11.734341 3.484613 8.890316 48 H 4.855247 7.832852 10.030360 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397528 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878717 5.823143 20 C 4.715152 4.820697 2.436212 4.643478 6.139191 21 C 4.798989 2.529501 3.432450 6.006836 5.383481 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536392 7.009760 5.305170 3.583005 25 C 5.598202 3.471375 4.013402 6.513571 6.174338 26 C 6.157033 6.686680 8.308600 6.563300 4.720353 27 C 5.212392 5.775186 7.007558 5.349939 4.119445 28 C 7.349310 7.819755 9.410526 7.634254 5.969768 29 C 6.575060 7.053764 8.279940 6.615475 5.505195 30 C 7.528947 7.979800 9.398250 7.657098 6.297704 31 C 8.912520 9.315674 10.705810 8.968468 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013703 35 H 2.156734 4.157005 3.525818 1.090357 2.726636 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719522 3.919081 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676780 6.473863 41 H 5.594656 5.741795 3.423487 5.334122 6.994420 42 H 4.941541 2.862908 3.749459 6.235353 5.514701 43 H 4.949763 5.344548 7.149276 5.826935 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034435 45 H 6.335085 6.866047 8.578386 6.859839 4.841217 46 H 4.560335 5.158781 6.151002 4.602049 3.712583 47 H 8.289510 8.732513 10.400809 8.605173 6.867503 48 H 7.044921 7.486999 8.529240 6.954259 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394160 4.197567 6.839889 4.125327 4.818362 22 C 6.637259 7.242009 1.368108 7.991673 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246083 9.113562 25 C 4.527231 4.172313 7.361970 5.128011 4.806490 26 C 9.113404 9.103345 2.508847 10.476017 10.470328 27 C 8.079062 7.506720 2.481873 9.378408 8.881033 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400931 8.676618 3.761310 10.682296 10.038915 30 C 10.435758 9.905005 4.267204 11.755363 11.279620 31 C 11.788892 11.129900 5.705713 13.093349 12.493637 32 H 2.764007 3.827941 4.316423 3.978454 4.790758 33 H 4.121786 4.472363 3.626681 5.449166 5.724482 34 H 2.942637 4.214239 4.642639 4.232651 5.214966 35 H 4.577627 3.786324 4.055879 5.598623 4.952850 36 H 3.417949 2.943272 5.331435 4.193480 3.797782 37 H 4.595759 4.579258 4.296014 5.552199 5.533386 38 H 3.969432 2.874383 4.901451 5.023338 4.187874 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323644 4.699996 7.061396 3.989017 5.211858 43 H 7.551030 8.276483 2.211949 8.896373 9.535874 44 H 5.402230 4.693558 8.106446 5.875236 5.211913 45 H 9.239821 9.497025 2.735935 10.604705 10.837897 46 H 7.305295 6.537645 2.666694 8.560528 7.901784 47 H 11.245061 11.129999 4.657203 12.608259 12.507581 48 H 9.738717 8.758991 4.631820 10.965080 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763847 8.815015 0.000000 24 C 7.894091 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228545 8.128329 0.000000 26 C 8.980112 3.028772 11.066724 1.400548 9.295080 27 C 8.047117 3.765216 9.704328 1.400289 7.931167 28 C 10.048168 4.410189 12.167559 2.421230 10.159191 29 C 9.221486 4.947469 10.938256 2.420434 8.923948 30 C 10.157330 5.207353 12.109941 2.792413 9.990663 31 C 11.415345 6.621859 13.386672 4.230940 11.103741 32 H 4.775938 4.234027 4.824286 5.696455 5.927206 33 H 3.249915 3.800406 6.104908 4.647111 3.886485 34 H 2.646205 4.410906 5.194182 5.927457 4.133393 35 H 6.317103 4.857263 5.723637 4.842779 6.503510 36 H 5.993541 5.800001 4.322662 6.365262 6.457586 37 H 6.880159 4.686019 5.939095 5.334321 7.534551 38 H 3.771894 5.611253 5.075619 5.596460 3.255606 39 H 4.695345 7.212744 3.374477 7.350504 4.263933 40 H 4.572074 8.505807 2.162048 9.972978 5.820631 41 H 5.659580 9.383927 2.139944 9.782491 5.328592 42 H 1.081186 6.830491 4.884080 8.231087 3.149098 43 H 7.528478 1.079716 9.783717 2.942528 8.467957 44 H 3.131976 8.537507 5.763335 8.743880 1.080287 45 H 9.133805 2.734615 11.312909 2.160692 9.671340 46 H 7.397576 4.023473 8.789960 2.144554 7.166089 47 H 10.926236 5.077214 13.163930 3.406425 11.098903 48 H 9.545787 5.889415 11.089650 3.405707 9.021087 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143350 8.076547 7.522088 8.388423 33 H 5.755055 4.908978 6.846527 6.150350 7.016340 34 H 6.962546 6.385354 8.189915 7.704128 8.516593 35 H 6.162561 4.636110 7.099722 5.818032 6.952367 36 H 7.643246 6.328629 8.696047 7.561449 8.660596 37 H 6.466078 5.532128 7.557656 6.772082 7.691296 38 H 6.936988 5.226506 7.792179 6.311367 7.520277 39 H 8.741373 6.936244 9.624971 8.014147 9.302237 40 H 11.144690 10.212317 12.378214 11.543039 12.560929 41 H 11.163374 9.420713 12.093972 10.500033 11.792794 42 H 9.247453 8.547056 10.396187 9.777018 10.636714 43 H 2.923156 4.302695 4.254191 5.302104 5.282166 44 H 9.916593 8.402471 10.679084 9.284986 10.390042 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339913 3.341167 0.000000 34 H 9.893784 2.573863 1.783483 0.000000 35 H 8.200747 3.061796 4.238090 4.687725 0.000000 36 H 9.943491 2.509401 4.736684 4.532748 1.778523 37 H 9.003764 2.491901 4.900986 4.835081 1.775137 38 H 8.697803 4.037876 2.548375 3.499531 3.434280 39 H 10.458429 4.277047 4.511724 4.671529 3.439444 40 H 13.925411 4.518387 6.127529 4.698697 6.488558 41 H 12.943046 5.762692 6.580691 6.223677 5.501808 42 H 11.942035 4.683705 3.643014 2.539145 6.703816 43 H 6.625248 5.171890 4.617362 5.172907 5.919773 44 H 11.413929 6.866887 4.775142 5.184956 7.118379 45 H 4.588771 6.832744 5.972491 6.974426 6.619810 46 H 4.605526 5.574612 4.396579 5.879900 3.792297 47 H 2.671225 8.955804 7.747489 9.034567 8.115534 48 H 2.672553 8.056064 6.631154 8.241804 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052542 4.605689 2.415216 0.000000 40 H 5.022571 6.229373 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219114 6.998022 4.581577 5.354629 4.198484 43 H 6.846021 5.664848 6.588533 8.267688 9.343639 44 H 7.141372 8.294927 3.774563 4.628931 6.596026 45 H 7.947500 6.666703 7.464460 9.247000 11.185458 46 H 5.505029 4.936384 4.298994 5.911034 9.446101 47 H 9.679177 8.465175 8.829148 10.685880 13.288412 48 H 7.813037 7.194297 6.398700 7.991244 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138557 0.000000 43 H 10.425421 7.478787 0.000000 44 H 5.536348 4.164860 9.324064 0.000000 45 H 11.601786 9.278604 2.277365 10.372177 0.000000 46 H 8.396534 7.964853 4.766838 7.606824 4.292403 47 H 13.148095 11.227609 4.714403 11.628749 2.464818 48 H 10.444480 10.192775 6.321578 9.266634 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959077397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2828 2479. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000102 -0.000002978 -0.000001617 2 9 -0.000000017 -0.000002277 -0.000001013 3 9 0.000000199 0.000001171 -0.000001347 4 8 0.000000022 0.000001321 0.000000428 5 7 -0.000000166 -0.000001084 0.000002290 6 7 -0.000000072 -0.000000216 -0.000000889 7 7 -0.000000211 0.000000190 0.000002980 8 7 -0.000000143 -0.000001102 0.000003970 9 7 -0.000000012 0.000002563 0.000001573 10 6 0.000000109 -0.000000014 -0.000000202 11 6 0.000000102 -0.000000360 -0.000001677 12 6 -0.000000085 -0.000001368 0.000000989 13 6 0.000000122 0.000000373 -0.000000511 14 6 0.000000227 0.000000988 -0.000002789 15 6 0.000000189 -0.000000977 -0.000001527 16 6 -0.000000033 -0.000000850 -0.000000886 17 6 0.000000010 0.000001797 -0.000000479 18 6 -0.000000048 -0.000001051 -0.000000942 19 6 -0.000000044 -0.000000587 -0.000001315 20 6 0.000000142 0.000002091 -0.000000601 21 6 -0.000000382 -0.000001756 0.000002740 22 6 -0.000000038 -0.000002612 -0.000001068 23 6 0.000000113 0.000000911 -0.000001129 24 6 0.000000019 -0.000000307 -0.000000302 25 6 -0.000000329 0.000000073 0.000004162 26 6 0.000000001 -0.000001038 -0.000000367 27 6 0.000000030 0.000001203 0.000000155 28 6 -0.000000068 -0.000000333 0.000000179 29 6 0.000000019 0.000001931 0.000000668 30 6 -0.000000015 0.000001184 0.000000662 31 6 0.000000144 0.000001968 0.000001052 32 1 0.000000055 -0.000001323 -0.000002226 33 1 -0.000000142 -0.000001285 0.000001394 34 1 -0.000000165 -0.000002421 0.000000529 35 1 0.000000224 0.000001882 -0.000002244 36 1 0.000000243 0.000001416 -0.000003001 37 1 0.000000271 0.000000657 -0.000003870 38 1 -0.000000036 0.000001463 0.000001485 39 1 0.000000144 0.000002710 -0.000000009 40 1 0.000000035 -0.000001522 -0.000001572 41 1 0.000000203 0.000003237 -0.000000512 42 1 -0.000000258 -0.000002922 0.000002226 43 1 -0.000000074 -0.000003499 -0.000000984 44 1 -0.000000255 0.000000957 0.000004968 45 1 -0.000000058 -0.000002205 -0.000000761 46 1 0.000000079 0.000001779 0.000000226 47 1 -0.000000037 -0.000000899 0.000000097 48 1 0.000000086 0.000003122 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004968 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000063 Search for a local minimum. Step number 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= -6.37D-12 DEPred=-3.19D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00317 0.00405 0.00645 0.00761 Eigenvalues --- 0.00895 0.01007 0.01351 0.01415 0.01498 Eigenvalues --- 0.01607 0.01816 0.01927 0.02097 0.02111 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02192 Eigenvalues --- 0.02205 0.02211 0.02214 0.02226 0.02239 Eigenvalues --- 0.02253 0.02274 0.02280 0.02287 0.02332 Eigenvalues --- 0.02489 0.02518 0.02729 0.02794 0.04017 Eigenvalues --- 0.04600 0.04874 0.05198 0.05421 0.05546 Eigenvalues --- 0.05651 0.05771 0.05942 0.06661 0.06784 Eigenvalues --- 0.07441 0.08382 0.08390 0.09298 0.12666 Eigenvalues --- 0.14685 0.15549 0.15941 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16052 0.16063 0.16225 0.16664 0.17208 Eigenvalues --- 0.17573 0.19556 0.20651 0.21960 0.22294 Eigenvalues --- 0.22610 0.23101 0.23479 0.24071 0.24097 Eigenvalues --- 0.24299 0.24582 0.24915 0.25001 0.25108 Eigenvalues --- 0.25481 0.25860 0.25921 0.26275 0.27535 Eigenvalues --- 0.28546 0.28739 0.29410 0.30300 0.31612 Eigenvalues --- 0.32714 0.33366 0.34078 0.34287 0.34509 Eigenvalues --- 0.34539 0.34579 0.34681 0.34943 0.35238 Eigenvalues --- 0.35461 0.35482 0.35528 0.35606 0.35618 Eigenvalues --- 0.35690 0.35829 0.35949 0.36138 0.36314 Eigenvalues --- 0.37598 0.39804 0.41208 0.41995 0.42789 Eigenvalues --- 0.43179 0.44026 0.44767 0.45818 0.46394 Eigenvalues --- 0.46640 0.46830 0.47462 0.47512 0.47798 Eigenvalues --- 0.48054 0.49556 0.49926 0.51675 0.52792 Eigenvalues --- 0.53089 0.53811 0.56480 0.56723 0.61623 Eigenvalues --- 0.64474 0.69371 1.30436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.11035266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76813690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53767 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12457 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00001 0.00001 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00001 0.00001 3.12540 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00003 0.00003 3.02916 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00002 0.00002 -1.02242 D11 1.05204 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00615 D86 -3.12511 0.00000 0.00000 -0.00001 -0.00001 -3.12512 D87 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D89 -2.95247 -0.00000 0.00000 -0.00007 -0.00007 -2.95254 D90 0.18956 -0.00000 0.00000 -0.00007 -0.00007 0.18949 D91 0.19921 -0.00000 0.00000 -0.00008 -0.00008 0.19913 D92 -2.94195 -0.00000 0.00000 -0.00007 -0.00007 -2.94203 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 0.00000 0.00000 -0.00001 -0.00001 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.374854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742410 -1.575348 2.611086 2 9 0 -3.548999 -0.892812 1.752689 3 9 0 -6.948428 -0.977010 -1.461282 4 8 0 -0.786734 0.285398 -1.240568 5 7 0 -2.176541 2.001752 0.771933 6 7 0 1.562157 -1.048776 0.241933 7 7 0 -1.970179 2.735638 -0.340538 8 7 0 -3.793158 3.475066 0.761743 9 7 0 8.674523 0.822625 -1.718202 10 6 0 -1.503634 -0.190109 -0.129173 11 6 0 -0.871365 -1.552385 0.278000 12 6 0 -1.367093 0.826930 1.029309 13 6 0 -2.977655 -0.400933 -0.488542 14 6 0 -0.777695 -2.496331 -0.923333 15 6 0 0.491050 -1.368127 0.894985 16 6 0 -3.933642 -0.747339 0.463666 17 6 0 -3.427277 -0.257177 -1.801624 18 6 0 2.658331 -0.942812 1.073568 19 6 0 -5.271767 -0.946228 0.173273 20 6 0 -4.761834 -0.448907 -2.146713 21 6 0 -3.273728 2.445918 1.406145 22 6 0 2.401150 -1.189218 2.394501 23 6 0 -5.660487 -0.789910 -1.148782 24 6 0 3.961465 -0.574993 0.488686 25 6 0 -2.962984 3.608065 -0.300681 26 6 0 5.147271 -0.667846 1.228131 27 6 0 4.015773 -0.122166 -0.835252 28 6 0 6.361341 -0.307349 0.665649 29 6 0 5.226180 0.239252 -1.407629 30 6 0 6.402970 0.149130 -0.656860 31 6 0 7.661371 0.522296 -1.245532 32 1 0 -1.530188 -1.985215 1.038796 33 1 0 -0.318828 1.128024 1.100242 34 1 0 -1.690803 0.404703 1.980755 35 1 0 -0.106679 -2.071790 -1.670581 36 1 0 -1.762981 -2.646180 -1.370776 37 1 0 -0.385912 -3.465439 -0.607152 38 1 0 -1.007184 1.226918 -1.351414 39 1 0 -2.700816 0.002981 -2.562558 40 1 0 -5.980660 -1.210129 0.947729 41 1 0 -5.109374 -0.338294 -3.166622 42 1 0 -3.640906 1.995516 2.317891 43 1 0 3.078605 -1.157109 3.234626 44 1 0 -3.084604 4.365044 -1.061740 45 1 0 5.127596 -1.037333 2.247940 46 1 0 3.095206 -0.057375 -1.403610 47 1 0 7.278706 -0.382085 1.238641 48 1 0 5.267628 0.592284 -2.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.723026 4.678976 0.000000 4 O 4.542675 4.240032 6.293557 0.000000 5 N 4.969749 3.350227 6.052370 2.987908 0.000000 6 N 2.561669 5.332038 8.679640 3.081415 4.854327 7 N 5.886834 4.476597 6.310530 2.866054 1.348616 8 N 7.035491 4.485526 5.892245 4.818901 2.187283 9 N 9.349407 12.822024 15.728359 9.488526 11.195388 10 C 3.804290 2.866830 5.660345 1.405436 2.463545 11 C 2.836915 3.127214 6.347192 2.385510 3.818291 12 C 3.566926 2.870802 6.372483 2.404665 1.449709 13 C 4.982552 2.364634 4.128574 2.415933 2.829042 14 C 3.956140 4.172828 6.377748 2.799775 5.006341 15 C 1.746747 4.157353 7.813501 2.987887 4.299683 16 C 5.211763 1.353032 3.584286 3.724780 3.277184 17 C 6.212558 3.612754 3.610054 2.753478 3.645586 18 C 2.536694 6.244570 9.935615 4.328071 5.668989 19 C 6.519896 2.337806 2.341775 4.861210 4.316179 20 C 7.362215 4.107719 2.351574 4.142671 4.605211 21 C 5.809632 3.367935 5.782905 4.225881 1.342880 22 C 1.716806 5.991999 10.115666 5.054782 5.811220 23 C 7.466633 3.589917 1.338452 4.991812 4.860083 24 C 3.983417 7.622715 11.090075 5.126011 6.662955 25 C 7.005434 4.981730 6.184955 4.081613 2.085482 26 C 4.705202 8.714980 12.394936 6.497350 7.808527 27 C 4.970300 8.032254 11.015279 4.836782 6.740832 28 C 6.079879 9.986955 13.495267 7.421590 8.845263 29 C 6.288643 9.395368 12.235328 6.015411 7.915629 30 C 6.759825 10.292388 13.422932 7.214647 8.892788 31 C 8.194244 11.690349 14.688114 8.451427 10.151033 32 H 2.793705 2.403870 6.051793 3.302107 4.047826 33 H 3.273698 3.865679 7.412434 2.531471 2.079011 34 H 3.199757 2.277817 6.434234 3.347909 2.061009 35 H 4.393186 4.995832 6.931947 2.490727 5.181115 36 H 4.824820 4.002523 5.448227 3.092598 5.134736 37 H 3.899052 4.710879 7.070250 3.825004 5.915945 38 H 5.158990 4.537569 6.337803 0.973316 2.544871 39 H 6.411982 4.488120 4.496154 2.343315 3.922854 40 H 6.935403 2.581012 2.606579 5.831133 4.981807 41 H 8.315984 5.190557 2.588100 4.773248 5.439627 42 H 5.661315 2.944543 5.835902 4.871697 2.129410 43 H 2.453882 6.796406 11.073635 6.086792 6.607558 44 H 7.963916 5.981783 6.605022 4.685691 3.126034 45 H 4.432966 8.691919 12.632985 6.992753 8.047673 46 H 4.894658 7.403083 10.085814 3.900453 6.063358 47 H 6.784589 10.851926 14.493269 8.464239 9.762284 48 H 7.113977 9.871667 12.354632 6.178100 8.226012 6 7 8 9 10 6 N 0.000000 7 N 5.209458 0.000000 8 N 7.029562 2.255001 0.000000 9 N 7.611177 10.902626 12.985708 0.000000 10 C 3.205324 2.970241 4.412387 10.351112 0.000000 11 C 2.485348 4.469577 5.834907 10.037404 1.556068 12 C 3.566334 2.425564 3.601390 10.410710 1.547609 13 C 4.643618 3.297725 4.153508 11.780595 1.531774 14 C 2.988003 5.397700 6.898556 10.049463 2.544865 15 C 1.294500 4.942171 6.467512 8.865515 2.532862 16 C 5.508524 4.078364 4.235243 12.891515 2.562597 17 C 5.449514 3.635223 4.542505 12.150165 2.549901 18 C 1.380016 6.078963 7.825381 6.863331 4.397170 19 C 6.835038 4.971983 4.698981 14.184692 3.855128 20 C 6.786628 4.604013 4.979459 13.503188 3.841004 21 C 6.078985 2.198654 1.320684 12.456216 3.526907 22 C 2.314559 6.480235 7.924070 7.766405 4.755469 23 C 7.359870 5.167313 5.032599 14.436656 4.321897 24 C 2.458056 6.843412 8.752812 5.388562 5.513365 25 C 6.515942 1.322264 1.354851 12.049880 4.072499 26 C 3.737745 8.043787 9.864709 4.831551 6.804780 27 C 2.835342 6.651571 8.744705 4.834892 5.564801 28 C 4.874569 8.926724 10.836500 3.508617 7.905904 29 C 4.219613 7.691437 9.824719 3.511104 6.863613 30 C 5.067177 8.769247 10.818286 2.596150 7.931451 31 C 6.471571 9.923943 11.998093 1.157622 9.260189 32 H 3.327838 4.937875 5.917133 10.937144 2.141790 33 H 3.002209 2.717945 4.206442 9.429594 2.157012 34 H 3.964574 3.301471 3.915740 11.013488 2.200143 35 H 2.736654 5.324754 7.090412 9.246048 2.805021 36 H 4.026049 5.483455 6.792563 11.004308 2.764258 37 H 3.218101 6.405805 7.851994 10.085306 3.493645 38 H 3.784052 2.055593 4.157072 9.697084 1.936053 39 H 5.210019 3.597029 4.929459 11.436043 2.718803 40 H 7.577484 5.771713 5.174052 15.033751 4.716346 41 H 7.525447 5.224017 5.630825 13.908324 4.716929 42 H 6.375671 3.225888 2.152637 13.012898 3.915739 43 H 3.356719 7.309275 8.648313 7.730727 5.766034 44 H 7.252682 2.101676 2.149232 12.298648 4.911066 45 H 4.091033 8.444757 10.106946 5.636525 7.095186 46 H 2.457830 5.881255 8.038436 5.657043 4.774006 47 H 5.840962 9.887157 11.734190 3.484616 8.890290 48 H 4.855241 7.832874 10.030358 3.488476 7.194790 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899264 3.069130 0.000000 15 C 1.506916 2.879065 3.857658 2.487737 0.000000 16 C 3.171767 3.063568 1.393056 3.865584 4.488799 17 C 3.540493 3.665219 1.395354 3.578477 4.884588 18 C 3.669232 4.397498 5.873514 4.267002 2.215827 19 C 4.443188 4.373026 2.449141 4.878734 5.823137 20 C 4.715150 4.820699 2.436211 4.643486 6.139192 21 C 4.799008 2.529503 3.432500 6.006869 5.383473 22 C 3.914182 4.486453 6.153444 4.777198 2.434962 23 C 5.054974 5.078532 2.790127 5.177293 6.507898 24 C 4.935174 5.536352 7.009755 5.305184 3.583005 25 C 5.598213 3.471377 4.013424 6.513589 6.174339 26 C 6.157040 6.686615 8.308588 6.563335 4.720357 27 C 5.212387 5.775172 7.007564 5.349929 4.119442 28 C 7.349315 7.819689 9.410514 7.634287 5.969771 29 C 6.575056 7.053742 8.279944 6.615471 5.505193 30 C 7.528949 7.979753 9.398246 7.657115 6.297705 31 C 8.912522 9.315625 10.705805 8.968487 7.718097 32 H 1.095536 2.816887 2.633984 2.162737 2.118226 33 H 2.857616 1.092955 3.454172 4.176286 2.632262 34 H 2.720485 1.090097 2.898700 4.205174 3.013686 35 H 2.156733 4.156997 3.525831 1.090357 2.726637 36 H 2.170214 4.240239 2.700908 1.092451 3.442056 37 H 2.163085 4.697356 4.015271 1.092078 2.724738 38 H 3.224587 2.440772 2.697629 3.754797 3.745033 39 H 3.719519 3.919084 2.131040 3.554154 4.901280 40 H 5.164355 5.043933 3.425742 5.676798 6.473853 41 H 5.594655 5.741799 3.423487 5.334128 6.994424 42 H 4.941569 2.862911 3.749524 6.235399 5.514691 43 H 4.949762 5.344536 7.149271 5.826936 3.494838 44 H 6.458274 4.454277 4.801514 7.240128 7.034439 45 H 6.335099 6.865968 8.578370 6.859891 4.841226 46 H 4.560324 5.158799 6.151019 4.602014 3.712578 47 H 8.289517 8.732433 10.400791 8.605217 6.867507 48 H 7.044913 7.486993 8.529250 6.954240 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623013 6.765461 0.000000 19 C 1.383641 2.788754 7.981040 0.000000 20 C 2.754821 1.391721 8.103888 2.426869 0.000000 21 C 3.394207 4.197628 6.839841 4.125383 4.818430 22 C 6.637241 7.242012 1.368109 7.991655 8.513461 23 C 2.363005 2.386888 8.611908 1.386856 1.385542 24 C 7.897028 7.742096 1.474971 9.246073 9.113571 25 C 4.527245 4.172349 7.361945 5.128030 4.806529 26 C 9.113380 9.103348 2.508848 10.475999 10.470332 27 C 8.079061 7.506737 2.481875 9.378410 8.881051 28 C 10.306361 10.094900 3.779219 11.661037 11.474077 29 C 9.400928 8.676635 3.761311 10.682298 10.038935 30 C 10.435745 9.905015 4.267205 11.755356 11.279634 31 C 11.788879 11.129912 5.705715 13.093342 12.493654 32 H 2.764002 3.827931 4.316422 3.978447 4.790746 33 H 4.121783 4.472367 3.626644 5.449165 5.724485 34 H 2.942633 4.214240 4.642602 4.232648 5.214966 35 H 4.577645 3.786340 4.055888 5.598645 4.952870 36 H 3.417974 2.943272 5.331443 4.193507 3.797789 37 H 4.595771 4.579259 4.296031 5.552213 5.533390 38 H 3.969428 2.874383 4.901456 5.023335 4.187873 39 H 3.352741 1.083720 6.544952 3.872410 2.150564 40 H 2.153782 3.871282 8.644042 1.082569 3.411827 41 H 3.837793 2.167775 8.870282 3.398655 1.083160 42 H 3.323717 4.700071 7.061338 3.989103 5.211945 43 H 7.551010 8.276485 2.211950 8.896351 9.535871 44 H 5.402239 4.693589 8.106429 5.875249 5.211947 45 H 9.239792 9.497024 2.735937 10.604682 10.837898 46 H 7.305305 6.537670 2.666696 8.560540 7.901808 47 H 11.245032 11.130000 4.657202 12.608237 12.507585 48 H 9.738721 8.759012 4.631822 10.965088 10.087395 21 22 23 24 25 21 C 0.000000 22 C 6.811409 0.000000 23 C 4.763912 8.815004 0.000000 24 C 7.894026 2.538502 9.762657 0.000000 25 C 2.088157 7.684521 5.228574 8.128289 0.000000 26 C 8.980002 3.028767 11.066718 1.400548 9.294994 27 C 8.047094 3.765224 9.704339 1.400290 7.931169 28 C 10.048053 4.410186 12.167555 2.421230 10.159100 29 C 9.221449 4.947475 10.938267 2.420435 8.923937 30 C 10.157249 5.207355 12.109946 2.792413 9.990606 31 C 11.415257 6.621862 13.386678 4.230940 11.103677 32 H 4.775963 4.234024 4.824275 5.696455 5.927216 33 H 3.249901 3.800394 6.104909 4.647061 3.886483 34 H 2.646202 4.410878 5.194179 5.927412 4.133391 35 H 6.317130 4.857266 5.723660 4.842792 6.503527 36 H 5.993589 5.800003 4.322681 6.365273 6.457607 37 H 6.880188 4.686023 5.939105 5.334344 7.534566 38 H 3.771911 5.611269 5.075617 5.596457 3.255619 39 H 4.695399 7.212754 3.374477 7.350519 4.263972 40 H 4.572123 8.505782 2.162049 9.972962 5.820643 41 H 5.659649 9.383930 2.139944 9.782506 5.328636 42 H 1.081186 6.830435 4.884171 8.231012 3.149097 43 H 7.528432 1.079716 9.783703 2.942531 8.467945 44 H 3.131975 8.537501 5.763359 8.743848 1.080287 45 H 9.133668 2.734603 11.312898 2.160693 9.671229 46 H 7.397602 4.023485 8.789978 2.144555 7.166141 47 H 10.926094 5.077207 13.163922 3.406425 11.098785 48 H 9.545777 5.889423 11.089668 3.405707 9.021104 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399692 1.398789 0.000000 31 C 3.722384 3.724789 2.455810 2.456938 1.438528 32 H 6.808800 6.143345 8.076553 7.522084 8.388425 33 H 5.754975 4.908958 6.846446 6.150320 7.016281 34 H 6.962475 6.385334 8.189844 7.704100 8.516542 35 H 6.162595 4.636099 7.099754 5.818027 6.952383 36 H 7.643278 6.328620 8.696078 7.561445 8.660611 37 H 6.466135 5.532118 7.557710 6.772080 7.691326 38 H 6.936966 5.226523 7.792155 6.311377 7.520267 39 H 8.741384 6.936267 9.624984 8.014171 9.302255 40 H 11.144664 10.212314 12.378189 11.543036 12.560915 41 H 11.163388 9.420738 12.093989 10.500061 11.792818 42 H 9.247331 8.547024 10.396059 9.776971 10.636622 43 H 2.923145 4.302708 4.254185 5.302115 5.282170 44 H 9.916514 8.402482 10.678999 9.284984 10.389992 45 H 1.084859 3.402904 2.135099 3.873315 3.387054 46 H 3.392595 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151069 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797475 0.000000 33 H 8.339852 3.341172 0.000000 34 H 9.893731 2.573867 1.783483 0.000000 35 H 8.200765 3.061797 4.238075 4.687720 0.000000 36 H 9.943508 2.509403 4.736679 4.532753 1.778523 37 H 9.003795 2.491902 4.900979 4.835080 1.775137 38 H 8.697790 4.037875 2.548378 3.499532 3.434276 39 H 10.458449 4.277037 4.511728 4.671530 3.439454 40 H 13.925398 4.518380 6.127525 4.698691 6.488580 41 H 12.943073 5.762679 6.580695 6.223678 5.501828 42 H 11.941936 4.683742 3.642995 2.539143 6.703853 43 H 6.625252 5.171886 4.617357 5.172882 5.919775 44 H 11.413872 6.866896 4.775142 5.184955 7.118396 45 H 4.588770 6.832759 5.972395 6.974339 6.619859 46 H 4.605526 5.574601 4.396598 5.879908 3.792256 47 H 2.671227 8.955812 7.747393 9.034482 8.115576 48 H 2.672555 8.056056 6.631142 8.241790 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946199 4.791463 0.000000 39 H 3.052529 4.605684 2.415218 0.000000 40 H 5.022601 6.229389 5.996725 4.954910 0.000000 41 H 4.444069 6.216190 4.751087 2.506495 4.295011 42 H 6.219180 6.998063 4.581597 5.354694 4.198565 43 H 6.846022 5.664850 6.588553 8.267700 9.343607 44 H 7.141390 8.294942 3.774576 4.628968 6.596034 45 H 7.947549 6.666784 7.464429 9.247008 11.185426 46 H 5.504995 4.936337 4.299040 5.911064 9.446109 47 H 9.679219 8.465246 8.829114 10.685890 13.288381 48 H 7.813018 7.194275 6.398721 7.991271 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138644 0.000000 43 H 10.425423 7.478722 0.000000 44 H 5.536390 4.164858 9.324060 0.000000 45 H 11.601797 9.278453 2.277335 10.372072 0.000000 46 H 8.396563 7.964869 4.766856 7.606887 4.292405 47 H 13.148110 11.227453 4.714389 11.628637 2.464815 48 H 10.444513 10.192755 6.321593 9.266663 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890437 0.0620367 0.0600057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954773710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3392 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000382 -0.000003041 -0.000001408 2 9 -0.000000158 -0.000002286 -0.000001289 3 9 0.000000243 0.000001214 -0.000001318 4 8 0.000000169 0.000001356 0.000000700 5 7 0.000000381 -0.000000849 0.000002483 6 7 0.000000355 -0.000000145 -0.000001534 7 7 -0.000000461 0.000000441 0.000003286 8 7 -0.000000879 -0.000001571 0.000003757 9 7 0.000000409 0.000002623 0.000001398 10 6 -0.000000189 0.000000175 -0.000000478 11 6 0.000000162 -0.000000681 -0.000001785 12 6 -0.000000388 -0.000001293 0.000000953 13 6 0.000000237 0.000000404 -0.000000142 14 6 0.000000357 0.000001191 -0.000002637 15 6 -0.000000580 -0.000000947 -0.000001366 16 6 -0.000000243 -0.000000889 -0.000001142 17 6 0.000000207 0.000001776 0.000000000 18 6 0.000000320 -0.000001148 -0.000000676 19 6 0.000000509 -0.000000538 -0.000000940 20 6 0.000000114 0.000002094 -0.000000564 21 6 -0.000000526 -0.000001726 0.000003064 22 6 -0.000000304 -0.000002377 -0.000001225 23 6 -0.000000182 0.000000769 -0.000001321 24 6 -0.000000156 -0.000000229 -0.000000502 25 6 0.000000309 0.000000340 0.000003754 26 6 -0.000000522 -0.000001223 -0.000000206 27 6 0.000000056 0.000000971 0.000000842 28 6 0.000000614 -0.000000124 -0.000000255 29 6 0.000000117 0.000002139 0.000000477 30 6 -0.000000019 0.000001031 0.000000967 31 6 -0.000000401 0.000001872 0.000001234 32 1 0.000000079 -0.000001378 -0.000002336 33 1 -0.000000219 -0.000001360 0.000001343 34 1 0.000000016 -0.000002371 0.000000390 35 1 0.000000165 0.000001832 -0.000002241 36 1 0.000000239 0.000001470 -0.000002999 37 1 0.000000268 0.000000595 -0.000003812 38 1 -0.000000078 0.000001357 0.000001417 39 1 0.000000086 0.000002691 -0.000000117 40 1 -0.000000068 -0.000001509 -0.000001738 41 1 0.000000163 0.000003239 -0.000000535 42 1 -0.000000111 -0.000003109 0.000002234 43 1 -0.000000259 -0.000003549 -0.000001089 44 1 -0.000000175 0.000000964 0.000004886 45 1 -0.000000075 -0.000002205 -0.000000972 46 1 -0.000000029 0.000001827 0.000000276 47 1 -0.000000106 -0.000000914 -0.000000090 48 1 0.000000172 0.000003093 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000147 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= 6.96D-11 DEPred=-4.37D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00287 0.00299 0.00383 0.00600 0.00755 Eigenvalues --- 0.00885 0.01000 0.01333 0.01414 0.01494 Eigenvalues --- 0.01594 0.01816 0.01924 0.02097 0.02111 Eigenvalues --- 0.02149 0.02156 0.02184 0.02188 0.02192 Eigenvalues --- 0.02205 0.02211 0.02214 0.02226 0.02239 Eigenvalues --- 0.02252 0.02274 0.02281 0.02290 0.02333 Eigenvalues --- 0.02484 0.02515 0.02734 0.02795 0.04017 Eigenvalues --- 0.04632 0.04884 0.05208 0.05428 0.05547 Eigenvalues --- 0.05651 0.05772 0.05948 0.06566 0.06684 Eigenvalues --- 0.07420 0.08320 0.08402 0.09291 0.12657 Eigenvalues --- 0.14715 0.15500 0.15944 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16056 0.16062 0.16228 0.16685 0.17181 Eigenvalues --- 0.17623 0.19484 0.20686 0.21964 0.22292 Eigenvalues --- 0.22617 0.23037 0.23479 0.24070 0.24116 Eigenvalues --- 0.24356 0.24633 0.24917 0.25006 0.25106 Eigenvalues --- 0.25534 0.25877 0.25922 0.26266 0.27524 Eigenvalues --- 0.28521 0.28642 0.29406 0.30253 0.31612 Eigenvalues --- 0.32697 0.33400 0.34068 0.34284 0.34510 Eigenvalues --- 0.34548 0.34579 0.34700 0.34958 0.35232 Eigenvalues --- 0.35460 0.35482 0.35527 0.35610 0.35616 Eigenvalues --- 0.35690 0.35827 0.35951 0.36141 0.36336 Eigenvalues --- 0.37580 0.39818 0.41213 0.41993 0.42788 Eigenvalues --- 0.43170 0.44009 0.44672 0.45830 0.46351 Eigenvalues --- 0.46639 0.46811 0.47449 0.47515 0.47810 Eigenvalues --- 0.48047 0.49511 0.49986 0.51523 0.52771 Eigenvalues --- 0.53058 0.53792 0.56323 0.56750 0.61613 Eigenvalues --- 0.64622 0.70027 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.77821050D-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: 0.35598 0.64402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53767 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87738 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.238794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575305 2.611103 2 9 0 -3.549010 -0.892813 1.752688 3 9 0 -6.948413 -0.977023 -1.461309 4 8 0 -0.786727 0.285416 -1.240546 5 7 0 -2.176561 2.001759 0.771945 6 7 0 1.562163 -1.048768 0.241940 7 7 0 -1.970191 2.735651 -0.340521 8 7 0 -3.793218 3.475029 0.761713 9 7 0 8.674534 0.822576 -1.718228 10 6 0 -1.503633 -0.190096 -0.129158 11 6 0 -0.871360 -1.552369 0.278018 12 6 0 -1.367106 0.826943 1.029326 13 6 0 -2.977650 -0.400927 -0.488537 14 6 0 -0.777687 -2.496317 -0.923313 15 6 0 0.491056 -1.368106 0.894999 16 6 0 -3.933643 -0.747340 0.463662 17 6 0 -3.427263 -0.257171 -1.801622 18 6 0 2.658340 -0.942799 1.073573 19 6 0 -5.271764 -0.946236 0.173259 20 6 0 -4.761816 -0.448908 -2.146722 21 6 0 -3.273778 2.445895 1.406128 22 6 0 2.401159 -1.189184 2.394509 23 6 0 -5.660476 -0.789918 -1.148799 24 6 0 3.961474 -0.574993 0.488684 25 6 0 -2.963020 3.608053 -0.300688 26 6 0 5.147288 -0.667895 1.228110 27 6 0 4.015774 -0.122130 -0.835241 28 6 0 6.361359 -0.307409 0.665622 29 6 0 5.226181 0.239277 -1.407625 30 6 0 6.402980 0.149106 -0.656875 31 6 0 7.661381 0.522260 -1.245554 32 1 0 -1.530180 -1.985201 1.038814 33 1 0 -0.318843 1.128046 1.100264 34 1 0 -1.690817 0.404714 1.980770 35 1 0 -0.106674 -2.071775 -1.670564 36 1 0 -1.762973 -2.646172 -1.370754 37 1 0 -0.385898 -3.465423 -0.607131 38 1 0 -1.007183 1.226934 -1.351395 39 1 0 -2.700798 0.002990 -2.562551 40 1 0 -5.980663 -1.210142 0.947708 41 1 0 -5.109349 -0.338295 -3.166634 42 1 0 -3.640967 1.995480 2.317863 43 1 0 3.078616 -1.157063 3.234633 44 1 0 -3.084638 4.365030 -1.061749 45 1 0 5.127617 -1.037415 2.247907 46 1 0 3.095201 -0.057303 -1.403584 47 1 0 7.278731 -0.382185 1.238597 48 1 0 5.267624 0.592337 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542661 4.240033 6.293557 0.000000 5 N 4.969742 3.350227 6.052366 2.987908 0.000000 6 N 2.561670 5.332051 8.679638 3.081412 4.854347 7 N 5.886822 4.476600 6.310532 2.866057 1.348616 8 N 7.035490 4.485501 5.892185 4.818886 2.187283 9 N 9.349406 12.822045 15.728352 9.488529 11.195433 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347193 2.385509 3.818291 12 C 3.566919 2.870805 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956145 4.172821 6.377739 2.799778 5.006340 15 C 1.746747 4.157363 7.813504 2.987878 4.299688 16 C 5.211774 1.353031 3.584286 3.724781 3.277182 17 C 6.212557 3.612753 3.610054 2.753478 3.645583 18 C 2.536693 6.244588 9.935617 4.328064 5.669010 19 C 6.519909 2.337806 2.341775 4.861210 4.316177 20 C 7.362219 4.107718 2.351574 4.142671 4.605207 21 C 5.809634 3.367911 5.782863 4.225869 1.342880 22 C 1.716806 5.992018 10.115674 5.054769 5.811227 23 C 7.466643 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622735 11.090074 5.126008 6.662985 25 C 7.005426 4.981720 6.184927 4.081605 2.085482 26 C 4.705202 8.715007 12.394939 6.497353 7.808579 27 C 4.970297 8.032265 11.015271 4.836773 6.740843 28 C 6.079880 9.986982 13.495268 7.421593 8.845318 29 C 6.288640 9.395381 12.235318 6.015406 7.915647 30 C 6.759824 10.292409 13.422927 7.214647 8.892827 31 C 8.194243 11.690370 14.688107 8.451429 10.151076 32 H 2.793709 2.403872 6.051800 3.302107 4.047825 33 H 3.273685 3.865683 7.412433 2.531468 2.079011 34 H 3.199755 2.277823 6.434238 3.347908 2.061009 35 H 4.393190 4.995826 6.931931 2.490730 5.181116 36 H 4.824825 4.002510 5.448215 3.092607 5.134733 37 H 3.899061 4.710874 7.070244 3.825006 5.915945 38 H 5.158976 4.537570 6.337801 0.973316 2.544872 39 H 6.411977 4.488120 4.496153 2.343316 3.922852 40 H 6.935421 2.581013 2.606578 5.831134 4.981806 41 H 8.315986 5.190557 2.588100 4.773247 5.439623 42 H 5.661322 2.944506 5.835847 4.871681 2.129410 43 H 2.453881 6.796426 11.073644 6.086776 6.607562 44 H 7.963905 5.981774 6.604993 4.685682 3.126034 45 H 4.432967 8.691950 12.632990 6.992757 8.047737 46 H 4.894653 7.403085 10.085802 3.900436 6.063344 47 H 6.784591 10.851958 14.493272 8.464245 9.762351 48 H 7.113974 9.871675 12.354619 6.178093 8.226018 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029582 2.255001 0.000000 9 N 7.611177 10.902665 12.985780 0.000000 10 C 3.205330 2.970244 4.412369 10.351123 0.000000 11 C 2.485347 4.469579 5.834891 10.037403 1.556069 12 C 3.566355 2.425563 3.601388 10.410745 1.547609 13 C 4.643620 3.297728 4.153470 11.780599 1.531774 14 C 2.987994 5.397704 6.898530 10.049449 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078368 4.235205 12.891525 2.562597 17 C 5.449509 3.635226 4.542459 12.150157 2.549900 18 C 1.380016 6.078976 7.825411 6.863330 4.397174 19 C 6.835041 4.971986 4.698932 14.184698 3.855128 20 C 6.786623 4.604015 4.979403 13.503177 3.841003 21 C 6.079007 2.198654 1.320684 12.456281 3.526891 22 C 2.314560 6.480233 7.924091 7.766403 4.755468 23 C 7.359869 5.167316 5.032543 14.436651 4.321898 24 C 2.458056 6.843434 8.752856 5.388561 5.513372 25 C 6.515958 1.322263 1.354851 12.049936 4.072489 26 C 3.737741 8.043831 9.864785 4.831550 6.804793 27 C 2.835345 6.651573 8.744723 4.834893 5.564802 28 C 4.874567 8.926772 10.836582 3.508616 7.905918 29 C 4.219615 7.691447 9.824749 3.511104 6.863617 30 C 5.067176 8.769280 10.818346 2.596150 7.931460 31 C 6.471571 9.923979 11.998159 1.157623 9.260198 32 H 3.327837 4.937876 5.917115 10.937143 2.141790 33 H 3.002237 2.717941 4.206451 9.429637 2.157012 34 H 3.964596 3.301471 3.915741 11.013524 2.200144 35 H 2.736646 5.324759 7.090389 9.246035 2.805021 36 H 4.026042 5.483461 6.792526 11.004295 2.764259 37 H 3.218087 6.405808 7.851970 10.085282 3.493645 38 H 3.784056 2.055597 4.157060 9.697099 1.936053 39 H 5.210010 3.597032 4.929419 11.436030 2.718803 40 H 7.577492 5.771716 5.174006 15.033761 4.716347 41 H 7.525438 5.224019 5.630768 13.908305 4.716928 42 H 6.375693 3.225888 2.152638 13.012967 3.915718 43 H 3.356720 7.309268 8.648336 7.730724 5.766031 44 H 7.252695 2.101676 2.149233 12.298703 4.911057 45 H 4.091026 8.444813 10.107039 5.636525 7.095200 46 H 2.457836 5.881232 8.038420 5.657044 4.773999 47 H 5.840959 9.887217 11.734291 3.484613 8.890307 48 H 4.855245 7.832871 10.030370 3.488476 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865576 4.488805 17 C 3.540492 3.665218 1.395353 3.578471 4.884585 18 C 3.669232 4.397517 5.873516 4.266995 2.215827 19 C 4.443189 4.373028 2.449141 4.878724 5.823142 20 C 4.715150 4.820698 2.436212 4.643479 6.139190 21 C 4.798995 2.529502 3.432468 6.006848 5.383477 22 C 3.914182 4.486459 6.153446 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177284 6.507900 24 C 4.935173 5.536379 7.009758 5.305174 3.583005 25 C 5.598205 3.471375 4.013405 6.513576 6.174339 26 C 6.157035 6.686657 8.308596 6.563312 4.720354 27 C 5.212390 5.775184 7.007561 5.349933 4.119444 28 C 7.349312 7.819732 9.410522 7.634265 5.969769 29 C 6.575058 7.053759 8.279942 6.615471 5.505194 30 C 7.528948 7.979785 9.398249 7.657103 6.297704 31 C 8.912521 9.315659 10.705809 8.968473 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632270 34 H 2.720487 1.090097 2.898702 4.205174 3.013695 35 H 2.156734 4.157002 3.525823 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724735 38 H 3.224587 2.440772 2.697628 3.754800 3.745029 39 H 3.719519 3.919083 2.131040 3.554152 4.901274 40 H 5.164357 5.043936 3.425742 5.676789 6.473861 41 H 5.594654 5.741798 3.423487 5.334121 6.994420 42 H 4.941551 2.862909 3.749484 6.235370 5.514695 43 H 4.949762 5.344540 7.149272 5.826936 3.494838 44 H 6.458266 4.454276 4.801497 7.240116 7.034437 45 H 6.335090 6.866018 8.578380 6.859858 4.841220 46 H 4.560330 5.158791 6.151009 4.602033 3.712581 47 H 8.289513 8.732484 10.400803 8.605189 6.867505 48 H 7.044918 7.487001 8.529245 6.954249 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765456 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394173 4.197593 6.839872 4.125344 4.818390 22 C 6.637252 7.242008 1.368108 7.991666 8.513460 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897038 7.742090 1.474970 9.246081 9.113564 25 C 4.527228 4.172324 7.361964 5.128009 4.806500 26 C 9.113396 9.103345 2.508848 10.476012 10.470328 27 C 8.079063 7.506726 2.481873 9.378410 8.881039 28 C 10.306376 10.094897 3.779219 11.661049 11.474072 29 C 9.400931 8.676624 3.761310 10.682298 10.038922 30 C 10.435755 9.905008 4.267204 11.755362 11.279624 31 C 11.788888 11.129904 5.705714 13.093348 12.493643 32 H 2.764007 3.827936 4.316423 3.978453 4.790752 33 H 4.121785 4.472365 3.626669 5.449165 5.724483 34 H 2.942637 4.214241 4.642624 4.232652 5.214968 35 H 4.577635 3.786327 4.055882 5.598631 4.952855 36 H 3.417960 2.943269 5.331437 4.193491 3.797783 37 H 4.595766 4.579256 4.296019 5.552206 5.533385 38 H 3.969428 2.874380 4.901455 5.023334 4.187870 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323670 4.700028 7.061374 3.989050 5.211895 43 H 7.551022 8.276481 2.211950 8.896365 9.535871 44 H 5.402224 4.693565 8.106444 5.875229 5.211918 45 H 9.239811 9.497023 2.735936 10.604697 10.837896 46 H 7.305300 6.537654 2.666694 8.560533 7.901792 47 H 11.245052 11.129999 4.657203 12.608252 12.507582 48 H 9.738720 8.758999 4.631821 10.965084 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811432 0.000000 23 C 4.763871 8.815011 0.000000 24 C 7.894070 2.538501 9.762657 0.000000 25 C 2.088158 7.684529 5.228548 8.128321 0.000000 26 C 8.980073 3.028770 11.066722 1.400548 9.295054 27 C 8.047114 3.765219 9.704332 1.400289 7.931177 28 C 10.048129 4.410188 12.167557 2.421230 10.159165 29 C 9.221478 4.947471 10.938260 2.420434 8.923955 30 C 10.157305 5.207353 12.109943 2.792413 9.990652 31 C 11.415318 6.621860 13.386674 4.230940 11.103728 32 H 4.775946 4.234027 4.824282 5.696455 5.927207 33 H 3.249910 3.800400 6.104908 4.647095 3.886485 34 H 2.646204 4.410891 5.194184 5.927440 4.133392 35 H 6.317113 4.857265 5.723645 4.842782 6.503515 36 H 5.993559 5.800002 4.322669 6.365265 6.457591 37 H 6.880169 4.686022 5.939099 5.334327 7.534555 38 H 3.771902 5.611259 5.075615 5.596462 3.255612 39 H 4.695370 7.212745 3.374477 7.350508 4.263949 40 H 4.572087 8.505799 2.162048 9.972974 5.820624 41 H 5.659609 9.383926 2.139944 9.782495 5.328605 42 H 1.081186 6.830464 4.884118 8.231059 3.149098 43 H 7.528455 1.079716 9.783711 2.942529 8.467950 44 H 3.131976 8.537505 5.763333 8.743876 1.080287 45 H 9.133754 2.734611 11.312905 2.160692 9.671303 46 H 7.397592 4.023477 8.789967 2.144554 7.166118 47 H 10.926186 5.077212 13.163927 3.406425 11.098867 48 H 9.545791 5.889417 11.089657 3.405707 9.021106 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143348 8.076549 7.522086 8.388423 33 H 5.755027 4.908974 6.846499 6.150343 7.016321 34 H 6.962518 6.385347 8.189888 7.704119 8.516575 35 H 6.162573 4.636103 7.099733 5.818027 6.952371 36 H 7.643257 6.328624 8.696057 7.561445 8.660600 37 H 6.466098 5.532121 7.557674 6.772077 7.691304 38 H 6.936983 5.226517 7.792174 6.311376 7.520278 39 H 8.741375 6.936252 9.624974 8.014155 9.302242 40 H 11.144682 10.212317 12.378207 11.543040 12.560925 41 H 11.163378 9.420721 12.093977 10.500042 11.792801 42 H 9.247407 8.547047 10.396140 9.777005 10.636683 43 H 2.923152 4.302699 4.254189 5.302108 5.282168 44 H 9.916572 8.402486 10.679062 9.284998 10.390035 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339894 3.341170 0.000000 34 H 9.893765 2.573865 1.783483 0.000000 35 H 8.200752 3.061796 4.238084 4.687723 0.000000 36 H 9.943495 2.509401 4.736682 4.532750 1.778523 37 H 9.003772 2.491901 4.900984 4.835080 1.775137 38 H 8.697803 4.037875 2.548376 3.499532 3.434278 39 H 10.458436 4.277042 4.511726 4.671532 3.439443 40 H 13.925408 4.518387 6.127528 4.698697 6.488568 41 H 12.943054 5.762686 6.580692 6.223680 5.501812 42 H 11.942001 4.683717 3.643006 2.539144 6.703830 43 H 6.625249 5.171889 4.617357 5.172892 5.919774 44 H 11.413922 6.866888 4.775143 5.184956 7.118384 45 H 4.588771 6.832749 5.972456 6.974392 6.619828 46 H 4.605526 5.574608 4.396590 5.879905 3.792279 47 H 2.671226 8.955807 7.747455 9.034535 8.115549 48 H 2.672554 8.056061 6.631154 8.241801 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946206 4.791465 0.000000 39 H 3.052533 4.605683 2.415216 0.000000 40 H 5.022585 6.229383 5.996725 4.954909 0.000000 41 H 4.444065 6.216186 4.751084 2.506494 4.295010 42 H 6.219139 6.998037 4.581586 5.354659 4.198513 43 H 6.846022 5.664851 6.588539 8.267689 9.343628 44 H 7.141375 8.294930 3.774568 4.628945 6.596016 45 H 7.947518 6.666732 7.464451 9.247001 11.185448 46 H 5.505014 4.936362 4.299016 5.911044 9.446106 47 H 9.679192 8.465200 8.829139 10.685882 13.288403 48 H 7.813027 7.194284 6.398714 7.991253 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138595 0.000000 43 H 10.425419 7.478756 0.000000 44 H 5.536358 4.164859 9.324061 0.000000 45 H 11.601788 9.278546 2.277355 10.372144 0.000000 46 H 8.396543 7.964863 4.766844 7.606858 4.292403 47 H 13.148099 11.227551 4.714399 11.628717 2.464817 48 H 10.444491 10.192773 6.321584 9.266659 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959161308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000003011 -0.000001622 2 9 -0.000000053 -0.000002274 -0.000001117 3 9 0.000000146 0.000001164 -0.000001363 4 8 0.000000049 0.000001348 0.000000460 5 7 -0.000000152 -0.000000930 0.000002331 6 7 0.000000001 -0.000000161 -0.000001046 7 7 -0.000000223 0.000000273 0.000003213 8 7 -0.000000318 -0.000001188 0.000003991 9 7 0.000000039 0.000002577 0.000001526 10 6 -0.000000029 0.000000050 -0.000000258 11 6 0.000000116 -0.000000433 -0.000001694 12 6 -0.000000201 -0.000001282 0.000000960 13 6 0.000000077 0.000000319 -0.000000438 14 6 0.000000243 0.000000987 -0.000002768 15 6 0.000000007 -0.000000975 -0.000001435 16 6 0.000000020 -0.000000855 -0.000000965 17 6 0.000000108 0.000001801 -0.000000321 18 6 0.000000036 -0.000001096 -0.000000811 19 6 0.000000100 -0.000000587 -0.000001183 20 6 0.000000157 0.000002105 -0.000000643 21 6 -0.000000327 -0.000001931 0.000002776 22 6 -0.000000090 -0.000002548 -0.000001078 23 6 0.000000055 0.000000885 -0.000001158 24 6 0.000000049 -0.000000309 -0.000000285 25 6 -0.000000135 0.000000082 0.000003922 26 6 -0.000000077 -0.000001075 -0.000000327 27 6 0.000000030 0.000001182 0.000000247 28 6 0.000000012 -0.000000338 0.000000138 29 6 0.000000068 0.000001993 0.000000617 30 6 0.000000003 0.000001176 0.000000646 31 6 0.000000032 0.000001926 0.000001137 32 1 0.000000067 -0.000001325 -0.000002240 33 1 -0.000000150 -0.000001313 0.000001390 34 1 -0.000000124 -0.000002411 0.000000509 35 1 0.000000214 0.000001875 -0.000002245 36 1 0.000000249 0.000001432 -0.000002998 37 1 0.000000263 0.000000649 -0.000003855 38 1 -0.000000021 0.000001439 0.000001462 39 1 0.000000116 0.000002716 -0.000000021 40 1 0.000000003 -0.000001528 -0.000001597 41 1 0.000000186 0.000003241 -0.000000528 42 1 -0.000000241 -0.000002943 0.000002218 43 1 -0.000000126 -0.000003516 -0.000001041 44 1 -0.000000251 0.000000999 0.000004933 45 1 -0.000000057 -0.000002199 -0.000000836 46 1 0.000000051 0.000001799 0.000000228 47 1 -0.000000048 -0.000000910 0.000000059 48 1 0.000000096 0.000003119 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001448 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 0.000000023 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= -3.37D-11 DEPred=-7.24D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00227 0.00305 0.00390 0.00608 0.00760 Eigenvalues --- 0.00893 0.01001 0.01354 0.01415 0.01498 Eigenvalues --- 0.01607 0.01817 0.01925 0.02097 0.02111 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02192 Eigenvalues --- 0.02206 0.02211 0.02214 0.02226 0.02239 Eigenvalues --- 0.02253 0.02274 0.02281 0.02290 0.02337 Eigenvalues --- 0.02487 0.02519 0.02746 0.02795 0.04018 Eigenvalues --- 0.04609 0.04874 0.05208 0.05418 0.05549 Eigenvalues --- 0.05651 0.05774 0.05949 0.06628 0.06796 Eigenvalues --- 0.07422 0.08338 0.08407 0.09295 0.12662 Eigenvalues --- 0.14704 0.15549 0.15946 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16059 0.16063 0.16226 0.16706 0.17200 Eigenvalues --- 0.17606 0.19525 0.20662 0.21963 0.22298 Eigenvalues --- 0.22617 0.23107 0.23482 0.24076 0.24106 Eigenvalues --- 0.24320 0.24602 0.24916 0.25005 0.25110 Eigenvalues --- 0.25533 0.25908 0.25922 0.26274 0.27539 Eigenvalues --- 0.28550 0.28741 0.29408 0.30313 0.31619 Eigenvalues --- 0.32704 0.33410 0.34079 0.34288 0.34510 Eigenvalues --- 0.34544 0.34579 0.34690 0.34955 0.35229 Eigenvalues --- 0.35462 0.35482 0.35527 0.35610 0.35617 Eigenvalues --- 0.35692 0.35840 0.35952 0.36146 0.36335 Eigenvalues --- 0.37599 0.39824 0.41222 0.41996 0.42791 Eigenvalues --- 0.43177 0.44043 0.44746 0.45827 0.46416 Eigenvalues --- 0.46640 0.46815 0.47456 0.47522 0.47802 Eigenvalues --- 0.48050 0.49541 0.49988 0.51638 0.52799 Eigenvalues --- 0.53153 0.53803 0.56487 0.56801 0.61656 Eigenvalues --- 0.64584 0.70170 1.30519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.93011524D-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: 0.97328 0.02672 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 3.30087 0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 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0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 0.00000 -0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.476331D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575305 2.611104 2 9 0 -3.549011 -0.892818 1.752687 3 9 0 -6.948411 -0.977025 -1.461314 4 8 0 -0.786726 0.285418 -1.240543 5 7 0 -2.176563 2.001760 0.771947 6 7 0 1.562163 -1.048767 0.241941 7 7 0 -1.970188 2.735654 -0.340517 8 7 0 -3.793219 3.475030 0.761713 9 7 0 8.674534 0.822573 -1.718232 10 6 0 -1.503633 -0.190095 -0.129156 11 6 0 -0.871360 -1.552369 0.278020 12 6 0 -1.367108 0.826943 1.029329 13 6 0 -2.977650 -0.400927 -0.488536 14 6 0 -0.777687 -2.496316 -0.923312 15 6 0 0.491057 -1.368105 0.895000 16 6 0 -3.933644 -0.747343 0.463661 17 6 0 -3.427262 -0.257169 -1.801622 18 6 0 2.658340 -0.942798 1.073573 19 6 0 -5.271764 -0.946239 0.173255 20 6 0 -4.761814 -0.448907 -2.146723 21 6 0 -3.273781 2.445894 1.406127 22 6 0 2.401160 -1.189183 2.394510 23 6 0 -5.660475 -0.789920 -1.148802 24 6 0 3.961475 -0.574992 0.488683 25 6 0 -2.963017 3.608055 -0.300686 26 6 0 5.147288 -0.667891 1.228110 27 6 0 4.015774 -0.122134 -0.835243 28 6 0 6.361359 -0.307406 0.665621 29 6 0 5.226181 0.239272 -1.407628 30 6 0 6.402979 0.149105 -0.656877 31 6 0 7.661381 0.522257 -1.245557 32 1 0 -1.530180 -1.985201 1.038816 33 1 0 -0.318846 1.128045 1.100269 34 1 0 -1.690821 0.404713 1.980772 35 1 0 -0.106674 -2.071774 -1.670563 36 1 0 -1.762973 -2.646171 -1.370752 37 1 0 -0.385898 -3.465422 -0.607130 38 1 0 -1.007182 1.226936 -1.351391 39 1 0 -2.700796 0.002995 -2.562550 40 1 0 -5.980664 -1.210148 0.947704 41 1 0 -5.109346 -0.338291 -3.166635 42 1 0 -3.640973 1.995478 2.317861 43 1 0 3.078618 -1.157063 3.234633 44 1 0 -3.084633 4.365034 -1.061746 45 1 0 5.127617 -1.037407 2.247909 46 1 0 3.095201 -0.057310 -1.403587 47 1 0 7.278731 -0.382179 1.238597 48 1 0 5.267624 0.592328 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542660 4.240033 6.293557 0.000000 5 N 4.969743 3.350231 6.052368 2.987907 0.000000 6 N 2.561670 5.332052 8.679637 3.081410 4.854348 7 N 5.886821 4.476605 6.310537 2.866057 1.348616 8 N 7.035492 4.485506 5.892189 4.818885 2.187283 9 N 9.349406 12.822047 15.728349 9.488528 11.195435 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818291 12 C 3.566920 2.870806 6.372484 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956144 4.172819 6.377738 2.799779 5.006341 15 C 1.746747 4.157364 7.813504 2.987877 4.299689 16 C 5.211775 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610054 2.753478 3.645582 18 C 2.536693 6.244590 9.935617 4.328063 5.669011 19 C 6.519911 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605207 21 C 5.809637 3.367916 5.782863 4.225868 1.342880 22 C 1.716806 5.992021 10.115675 5.054768 5.811228 23 C 7.466645 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622737 11.090074 5.126006 6.662987 25 C 7.005427 4.981726 6.184932 4.081604 2.085482 26 C 4.705202 8.715009 12.394938 6.497351 7.808579 27 C 4.970297 8.032267 11.015269 4.836773 6.740847 28 C 6.079880 9.986984 13.495267 7.421592 8.845319 29 C 6.288641 9.395383 12.235316 6.015405 7.915651 30 C 6.759824 10.292411 13.422925 7.214646 8.892829 31 C 8.194243 11.690372 14.688105 8.451428 10.151078 32 H 2.793709 2.403870 6.051802 3.302107 4.047825 33 H 3.273684 3.865683 7.412433 2.531469 2.079011 34 H 3.199758 2.277824 6.434237 3.347908 2.061010 35 H 4.393189 4.995824 6.931928 2.490731 5.181117 36 H 4.824824 4.002506 5.448212 3.092609 5.134733 37 H 3.899060 4.710871 7.070242 3.825007 5.915945 38 H 5.158975 4.537571 6.337802 0.973316 2.544871 39 H 6.411978 4.488120 4.496153 2.343316 3.922850 40 H 6.935423 2.581013 2.606578 5.831134 4.981809 41 H 8.315987 5.190557 2.588100 4.773247 5.439622 42 H 5.661326 2.944509 5.835845 4.871680 2.129410 43 H 2.453881 6.796429 11.073646 6.086775 6.607564 44 H 7.963905 5.981780 6.605001 4.685682 3.126034 45 H 4.432967 8.691952 12.632990 6.992755 8.047736 46 H 4.894653 7.403087 10.085800 3.900436 6.063350 47 H 6.784591 10.851960 14.493272 8.464243 9.762351 48 H 7.113974 9.871677 12.354616 6.178093 8.226023 6 7 8 9 10 6 N 0.000000 7 N 5.209472 0.000000 8 N 7.029582 2.255001 0.000000 9 N 7.611177 10.902664 12.985781 0.000000 10 C 3.205330 2.970245 4.412369 10.351123 0.000000 11 C 2.485347 4.469580 5.834892 10.037403 1.556069 12 C 3.566357 2.425563 3.601388 10.410749 1.547609 13 C 4.643619 3.297731 4.153471 11.780598 1.531774 14 C 2.987994 5.397705 6.898531 10.049447 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078373 4.235209 12.891525 2.562598 17 C 5.449509 3.635228 4.542458 12.150155 2.549900 18 C 1.380016 6.078974 7.825412 6.863330 4.397174 19 C 6.835041 4.971992 4.698937 14.184698 3.855128 20 C 6.786622 4.604018 4.979404 13.503174 3.841003 21 C 6.079008 2.198654 1.320684 12.456284 3.526891 22 C 2.314560 6.480231 7.924093 7.766404 4.755468 23 C 7.359869 5.167321 5.032545 14.436650 4.321898 24 C 2.458056 6.843433 8.752857 5.388561 5.513372 25 C 6.515957 1.322263 1.354851 12.049935 4.072490 26 C 3.737742 8.043828 9.864785 4.831551 6.804793 27 C 2.835345 6.651575 8.744726 4.834893 5.564803 28 C 4.874567 8.926769 10.836582 3.508616 7.905918 29 C 4.219615 7.691448 9.824752 3.511104 6.863618 30 C 5.067176 8.769279 10.818348 2.596150 7.931461 31 C 6.471570 9.923978 11.998161 1.157623 9.260199 32 H 3.327837 4.937877 5.917116 10.937142 2.141790 33 H 3.002238 2.717940 4.206451 9.429642 2.157012 34 H 3.964599 3.301471 3.915741 11.013529 2.200144 35 H 2.736646 5.324759 7.090389 9.246033 2.805021 36 H 4.026042 5.483463 6.792527 11.004294 2.764259 37 H 3.218087 6.405809 7.851971 10.085280 3.493645 38 H 3.784054 2.055596 4.157059 9.697098 1.936053 39 H 5.210009 3.597032 4.929416 11.436027 2.718803 40 H 7.577492 5.771722 5.174012 15.033761 4.716347 41 H 7.525437 5.224021 5.630767 13.908301 4.716928 42 H 6.375696 3.225888 2.152638 13.012973 3.915717 43 H 3.356720 7.309266 8.648339 7.730725 5.766032 44 H 7.252693 2.101676 2.149233 12.298700 4.911058 45 H 4.091027 8.444808 10.107037 5.636525 7.095200 46 H 2.457835 5.881235 8.038425 5.657044 4.774001 47 H 5.840959 9.887213 11.734289 3.484614 8.890307 48 H 4.855244 7.832874 10.030375 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865574 4.488805 17 C 3.540493 3.665217 1.395353 3.578472 4.884585 18 C 3.669232 4.397519 5.873516 4.266995 2.215827 19 C 4.443189 4.373028 2.449141 4.878722 5.823142 20 C 4.715151 4.820698 2.436212 4.643479 6.139191 21 C 4.798996 2.529502 3.432468 6.006847 5.383478 22 C 3.914182 4.486461 6.153447 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177283 6.507900 24 C 4.935173 5.536381 7.009758 5.305173 3.583005 25 C 5.598205 3.471375 4.013408 6.513577 6.174339 26 C 6.157036 6.686658 8.308596 6.563313 4.720355 27 C 5.212389 5.775188 7.007561 5.349931 4.119444 28 C 7.349312 7.819734 9.410522 7.634265 5.969769 29 C 6.575058 7.053764 8.279942 6.615469 5.505194 30 C 7.528948 7.979788 9.398249 7.657101 6.297704 31 C 8.912520 9.315662 10.705808 8.968472 7.718096 32 H 1.095536 2.816884 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632269 34 H 2.720487 1.090097 2.898701 4.205174 3.013698 35 H 2.156734 4.157003 3.525821 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754801 3.745027 39 H 3.719520 3.919082 2.131040 3.554154 4.901274 40 H 5.164356 5.043936 3.425743 5.676786 6.473862 41 H 5.594655 5.741797 3.423487 5.334121 6.994420 42 H 4.941551 2.862909 3.749483 6.235369 5.514697 43 H 4.949762 5.344542 7.149273 5.826936 3.494838 44 H 6.458267 4.454276 4.801500 7.240117 7.034436 45 H 6.335091 6.866018 8.578380 6.859859 4.841221 46 H 4.560329 5.158797 6.151009 4.602029 3.712580 47 H 8.289513 8.732485 10.400802 8.605189 6.867505 48 H 7.044917 7.487006 8.529244 6.954246 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765455 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394175 4.197590 6.839874 4.125346 4.818388 22 C 6.637254 7.242008 1.368109 7.991668 8.513461 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897039 7.742089 1.474970 9.246081 9.113563 25 C 4.527233 4.172324 7.361963 5.128014 4.806502 26 C 9.113397 9.103344 2.508848 10.476012 10.470327 27 C 8.079064 7.506724 2.481873 9.378410 8.881037 28 C 10.306377 10.094896 3.779219 11.661050 11.474070 29 C 9.400932 8.676622 3.761310 10.682297 10.038920 30 C 10.435756 9.905006 4.267204 11.755362 11.279622 31 C 11.788889 11.129902 5.705714 13.093347 12.493640 32 H 2.764007 3.827937 4.316423 3.978453 4.790754 33 H 4.121785 4.472364 3.626670 5.449166 5.724483 34 H 2.942637 4.214240 4.642628 4.232652 5.214967 35 H 4.577632 3.786327 4.055881 5.598629 4.952853 36 H 3.417957 2.943270 5.331437 4.193488 3.797782 37 H 4.595763 4.579257 4.296019 5.552204 5.533386 38 H 3.969429 2.874381 4.901453 5.023335 4.187871 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644056 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323670 4.700024 7.061378 3.989049 5.211891 43 H 7.551024 8.276481 2.211950 8.896367 9.535872 44 H 5.402230 4.693567 8.106442 5.875236 5.211923 45 H 9.239812 9.497023 2.735936 10.604698 10.837896 46 H 7.305300 6.537652 2.666694 8.560533 7.901790 47 H 11.245052 11.129997 4.657203 12.608252 12.507580 48 H 9.738721 8.758996 4.631821 10.965083 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763871 8.815012 0.000000 24 C 7.894073 2.538501 9.762657 0.000000 25 C 2.088158 7.684528 5.228553 8.128319 0.000000 26 C 8.980075 3.028770 11.066722 1.400548 9.295051 27 C 8.047119 3.765219 9.704331 1.400289 7.931178 28 C 10.048131 4.410188 12.167557 2.421230 10.159162 29 C 9.221483 4.947472 10.938259 2.420435 8.923956 30 C 10.157309 5.207354 12.109941 2.792413 9.990651 31 C 11.415322 6.621861 13.386673 4.230940 11.103728 32 H 4.775946 4.234027 4.824283 5.696455 5.927208 33 H 3.249910 3.800400 6.104909 4.647098 3.886485 34 H 2.646204 4.410895 5.194182 5.927445 4.133392 35 H 6.317112 4.857264 5.723642 4.842782 6.503515 36 H 5.993557 5.800002 4.322667 6.365264 6.457592 37 H 6.880169 4.686021 5.939097 5.334326 7.534555 38 H 3.771901 5.611257 5.075616 5.596460 3.255611 39 H 4.695366 7.212745 3.374477 7.350506 4.263947 40 H 4.572090 8.505801 2.162048 9.972975 5.820631 41 H 5.659607 9.383926 2.139944 9.782493 5.328607 42 H 1.081186 6.830470 4.884115 8.231064 3.149098 43 H 7.528459 1.079716 9.783713 2.942530 8.467950 44 H 3.131976 8.537503 5.763340 8.743874 1.080287 45 H 9.133755 2.734611 11.312905 2.160692 9.671299 46 H 7.397598 4.023477 8.789965 2.144554 7.166121 47 H 10.926187 5.077212 13.163926 3.406425 11.098863 48 H 9.545797 5.889418 11.089655 3.405707 9.021109 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522086 8.388423 33 H 5.755028 4.908980 6.846501 6.150349 7.016325 34 H 6.962522 6.385353 8.189893 7.704125 8.516580 35 H 6.162573 4.636101 7.099733 5.818025 6.952370 36 H 7.643257 6.328622 8.696057 7.561443 8.660598 37 H 6.466098 5.532117 7.557674 6.772074 7.691302 38 H 6.936980 5.226517 7.792172 6.311375 7.520277 39 H 8.741373 6.936249 9.624972 8.014152 9.302240 40 H 11.144683 10.212318 12.378208 11.543040 12.560926 41 H 11.163376 9.420718 12.093975 10.500039 11.792798 42 H 9.247411 8.547053 10.396144 9.777011 10.636688 43 H 2.923152 4.302700 4.254190 5.302109 5.282168 44 H 9.916567 8.402486 10.679057 9.284998 10.390032 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339898 3.341168 0.000000 34 H 9.893771 2.573864 1.783483 0.000000 35 H 8.200750 3.061796 4.238085 4.687724 0.000000 36 H 9.943494 2.509401 4.736682 4.532749 1.778523 37 H 9.003770 2.491901 4.900984 4.835080 1.775137 38 H 8.697802 4.037876 2.548377 3.499532 3.434279 39 H 10.458433 4.277043 4.511725 4.671531 3.439444 40 H 13.925408 4.518386 6.127528 4.698697 6.488564 41 H 12.943051 5.762688 6.580692 6.223678 5.501811 42 H 11.942007 4.683717 3.643007 2.539144 6.703829 43 H 6.625250 5.171889 4.617357 5.172897 5.919774 44 H 11.413919 6.866889 4.775143 5.184956 7.118384 45 H 4.588771 6.832750 5.972455 6.974394 6.619830 46 H 4.605526 5.574607 4.396598 5.879911 3.792274 47 H 2.671226 8.955808 7.747456 9.034538 8.115550 48 H 2.672554 8.056060 6.631162 8.241808 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791465 0.000000 39 H 3.052536 4.605685 2.415215 0.000000 40 H 5.022580 6.229379 5.996727 4.954909 0.000000 41 H 4.444066 6.216187 4.751084 2.506494 4.295010 42 H 6.219136 6.998036 4.581585 5.354655 4.198514 43 H 6.846022 5.664850 6.588537 8.267689 9.343631 44 H 7.141377 8.294931 3.774567 4.628945 6.596024 45 H 7.947520 6.666735 7.464447 9.247000 11.185449 46 H 5.505010 4.936357 4.299018 5.911041 9.446106 47 H 9.679193 8.465201 8.829136 10.685880 13.288404 48 H 7.813024 7.194280 6.398715 7.991250 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138591 0.000000 43 H 10.425420 7.478762 0.000000 44 H 5.536361 4.164859 9.324060 0.000000 45 H 11.601788 9.278548 2.277354 10.372138 0.000000 46 H 8.396540 7.964870 4.766845 7.606861 4.292403 47 H 13.148097 11.227555 4.714399 11.628711 2.464817 48 H 10.444487 10.192780 6.321585 9.266661 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957260434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 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 -0.000000003 -0.000002951 -0.000001608 2 9 -0.000000038 -0.000002251 -0.000001101 3 9 0.000000165 0.000001179 -0.000001341 4 8 0.000000032 0.000001348 0.000000447 5 7 -0.000000097 -0.000000961 0.000002304 6 7 0.000000012 -0.000000237 -0.000000996 7 7 -0.000000308 0.000000170 0.000003121 8 7 -0.000000459 -0.000001278 0.000003868 9 7 0.000000041 0.000002570 0.000001550 10 6 -0.000000008 0.000000038 -0.000000220 11 6 0.000000105 -0.000000415 -0.000001694 12 6 -0.000000175 -0.000001289 0.000001008 13 6 0.000000085 0.000000338 -0.000000483 14 6 0.000000238 0.000001005 -0.000002776 15 6 0.000000043 -0.000000985 -0.000001465 16 6 -0.000000008 -0.000000858 -0.000000940 17 6 0.000000097 0.000001778 -0.000000330 18 6 0.000000002 -0.000001050 -0.000000829 19 6 0.000000082 -0.000000567 -0.000001208 20 6 0.000000147 0.000002084 -0.000000622 21 6 -0.000000212 -0.000001830 0.000002859 22 6 -0.000000071 -0.000002581 -0.000001115 23 6 0.000000067 0.000000890 -0.000001162 24 6 0.000000064 -0.000000325 -0.000000290 25 6 -0.000000056 0.000000180 0.000004053 26 6 -0.000000115 -0.000001089 -0.000000374 27 6 0.000000008 0.000001192 0.000000269 28 6 -0.000000007 -0.000000404 0.000000236 29 6 -0.000000074 0.000002020 0.000000584 30 6 -0.000000063 0.000001155 0.000000728 31 6 0.000000227 0.000001996 0.000001017 32 1 0.000000065 -0.000001325 -0.000002243 33 1 -0.000000162 -0.000001305 0.000001382 34 1 -0.000000119 -0.000002399 0.000000486 35 1 0.000000215 0.000001873 -0.000002242 36 1 0.000000243 0.000001425 -0.000003004 37 1 0.000000268 0.000000645 -0.000003858 38 1 -0.000000019 0.000001439 0.000001463 39 1 0.000000119 0.000002702 -0.000000029 40 1 0.000000010 -0.000001517 -0.000001596 41 1 0.000000185 0.000003236 -0.000000533 42 1 -0.000000250 -0.000002938 0.000002227 43 1 -0.000000115 -0.000003510 -0.000001024 44 1 -0.000000272 0.000000969 0.000004935 45 1 -0.000000049 -0.000002231 -0.000000824 46 1 0.000000065 0.000001834 0.000000241 47 1 -0.000000016 -0.000000937 0.000000050 48 1 0.000000108 0.000003168 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001448 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 0.000000052 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 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00249 0.00299 0.00386 0.00651 0.00783 Eigenvalues --- 0.00898 0.01033 0.01339 0.01419 0.01496 Eigenvalues --- 0.01601 0.01815 0.01925 0.02097 0.02110 Eigenvalues --- 0.02150 0.02156 0.02185 0.02188 0.02194 Eigenvalues --- 0.02204 0.02210 0.02216 0.02226 0.02239 Eigenvalues --- 0.02252 0.02274 0.02281 0.02295 0.02340 Eigenvalues --- 0.02486 0.02515 0.02737 0.02796 0.04016 Eigenvalues --- 0.04619 0.04875 0.05211 0.05419 0.05548 Eigenvalues --- 0.05651 0.05773 0.05946 0.06605 0.06756 Eigenvalues --- 0.07418 0.08346 0.08413 0.09292 0.12658 Eigenvalues --- 0.14713 0.15536 0.15943 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16060 0.16064 0.16223 0.16710 0.17190 Eigenvalues --- 0.17607 0.19478 0.20717 0.21965 0.22303 Eigenvalues --- 0.22621 0.23089 0.23473 0.24071 0.24115 Eigenvalues --- 0.24367 0.24594 0.24915 0.25003 0.25113 Eigenvalues --- 0.25545 0.25860 0.25929 0.26273 0.27534 Eigenvalues --- 0.28525 0.28730 0.29404 0.30266 0.31617 Eigenvalues --- 0.32713 0.33436 0.34074 0.34290 0.34511 Eigenvalues --- 0.34548 0.34579 0.34689 0.34957 0.35221 Eigenvalues --- 0.35463 0.35482 0.35526 0.35608 0.35617 Eigenvalues --- 0.35693 0.35837 0.35952 0.36138 0.36355 Eigenvalues --- 0.37600 0.39831 0.41207 0.42011 0.42778 Eigenvalues --- 0.43176 0.44033 0.44721 0.45837 0.46388 Eigenvalues --- 0.46639 0.46804 0.47448 0.47520 0.47804 Eigenvalues --- 0.48051 0.49511 0.49980 0.51484 0.52783 Eigenvalues --- 0.53089 0.53809 0.56417 0.56763 0.61684 Eigenvalues --- 0.64634 0.70077 1.30477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.88403557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49042958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00000 0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79972 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00001 -0.00001 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D11 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0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.423923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575318 2.611100 2 9 0 -3.549002 -0.892799 1.752696 3 9 0 -6.948420 -0.977018 -1.461285 4 8 0 -0.786730 0.285408 -1.240556 5 7 0 -2.176553 2.001763 0.771933 6 7 0 1.562163 -1.048767 0.241940 7 7 0 -1.970186 2.735649 -0.340538 8 7 0 -3.793221 3.475021 0.761689 9 7 0 8.674535 0.822597 -1.718212 10 6 0 -1.503632 -0.190097 -0.129162 11 6 0 -0.871360 -1.552370 0.278016 12 6 0 -1.367098 0.826948 1.029316 13 6 0 -2.977651 -0.400928 -0.488534 14 6 0 -0.777688 -2.496320 -0.923313 15 6 0 0.491056 -1.368108 0.894998 16 6 0 -3.933641 -0.747333 0.463671 17 6 0 -3.427270 -0.257178 -1.801618 18 6 0 2.658340 -0.942804 1.073573 19 6 0 -5.271764 -0.946226 0.173275 20 6 0 -4.761825 -0.448914 -2.146711 21 6 0 -3.273773 2.445895 1.406111 22 6 0 2.401160 -1.189198 2.394508 23 6 0 -5.660481 -0.789915 -1.148782 24 6 0 3.961475 -0.574995 0.488686 25 6 0 -2.963021 3.608045 -0.300712 26 6 0 5.147290 -0.667924 1.228105 27 6 0 4.015771 -0.122100 -0.835228 28 6 0 6.361362 -0.307433 0.665620 29 6 0 5.226178 0.239313 -1.407608 30 6 0 6.402980 0.149115 -0.656865 31 6 0 7.661382 0.522275 -1.245541 32 1 0 -1.530181 -1.985201 1.038813 33 1 0 -0.318835 1.128050 1.100245 34 1 0 -1.690803 0.404724 1.980764 35 1 0 -0.106673 -2.071780 -1.670564 36 1 0 -1.762974 -2.646173 -1.370755 37 1 0 -0.385903 -3.465426 -0.607129 38 1 0 -1.007183 1.226927 -1.351407 39 1 0 -2.700807 0.002977 -2.562552 40 1 0 -5.980660 -1.210126 0.947729 41 1 0 -5.109362 -0.338305 -3.166622 42 1 0 -3.640960 1.995483 2.317849 43 1 0 3.078618 -1.157082 3.234631 44 1 0 -3.084644 4.365016 -1.061778 45 1 0 5.127622 -1.037470 2.247893 46 1 0 3.095196 -0.057252 -1.403565 47 1 0 7.278736 -0.382230 1.238589 48 1 0 5.267619 0.592399 -2.431934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542671 4.240033 6.293557 0.000000 5 N 4.969754 3.350224 6.052364 2.987908 0.000000 6 N 2.561670 5.332046 8.679640 3.081415 4.854341 7 N 5.886836 4.476597 6.310529 2.866056 1.348616 8 N 7.035502 4.485487 5.892160 4.818880 2.187283 9 N 9.349406 12.822037 15.728361 9.488533 11.195417 10 C 3.804290 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127216 6.347193 2.385509 3.818292 12 C 3.566930 2.870804 6.372483 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829038 14 C 3.956141 4.172828 6.377745 2.799775 5.006340 15 C 1.746747 4.157359 7.813503 2.987883 4.299688 16 C 5.211771 1.353031 3.584286 3.724781 3.277181 17 C 6.212559 3.612753 3.610055 2.753478 3.645583 18 C 2.536693 6.244581 9.935618 4.328072 5.669008 19 C 6.519904 2.337806 2.341775 4.861210 4.316174 20 C 7.362218 4.107718 2.351574 4.142671 4.605206 21 C 5.809644 3.367900 5.782848 4.225865 1.342880 22 C 1.716806 5.992012 10.115672 5.054780 5.811234 23 C 7.466640 3.589918 1.338452 4.991812 4.860079 24 C 3.983416 7.622728 11.090077 5.126014 6.662980 25 C 7.005440 4.981712 6.184912 4.081600 2.085482 26 C 4.705202 8.715002 12.394941 6.497363 7.808586 27 C 4.970297 8.032255 11.015277 4.836773 6.740819 28 C 6.079880 9.986977 13.495272 7.421603 8.845320 29 C 6.288640 9.395371 12.235326 6.015405 7.915622 30 C 6.759823 10.292401 13.422933 7.214652 8.892815 31 C 8.194242 11.690362 14.688115 8.451433 10.151062 32 H 2.793708 2.403874 6.051796 3.302107 4.047827 33 H 3.273705 3.865683 7.412432 2.531466 2.079010 34 H 3.199760 2.277824 6.434240 3.347908 2.061010 35 H 4.393186 4.995832 6.931941 2.490728 5.181115 36 H 4.824821 4.002520 5.448222 3.092600 5.134732 37 H 3.899054 4.710880 7.070247 3.825004 5.915945 38 H 5.158988 4.537570 6.337802 0.973316 2.544872 39 H 6.411981 4.488119 4.496153 2.343316 3.922853 40 H 6.935415 2.581014 2.606577 5.831134 4.981803 41 H 8.315986 5.190557 2.588100 4.773247 5.439623 42 H 5.661329 2.944491 5.835830 4.871677 2.129410 43 H 2.453881 6.796419 11.073642 6.086788 6.607572 44 H 7.963920 5.981765 6.604976 4.685677 3.126034 45 H 4.432967 8.691947 12.632990 6.992770 8.047756 46 H 4.894652 7.403073 10.085808 3.900428 6.063306 47 H 6.784591 10.851954 14.493276 8.464257 9.762361 48 H 7.113973 9.871664 12.354628 6.178088 8.225982 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029576 2.255001 0.000000 9 N 7.611178 10.902653 12.985769 0.000000 10 C 3.205328 2.970243 4.412361 10.351121 0.000000 11 C 2.485347 4.469579 5.834885 10.037405 1.556069 12 C 3.566348 2.425563 3.601387 10.410731 1.547609 13 C 4.643619 3.297727 4.153455 11.780601 1.531774 14 C 2.987997 5.397701 6.898521 10.049457 2.544864 15 C 1.294501 4.942174 6.467511 8.865516 2.532863 16 C 5.508528 4.078366 4.235187 12.891524 2.562597 17 C 5.449512 3.635225 4.542442 12.150167 2.549900 18 C 1.380016 6.078978 7.825413 6.863330 4.397175 19 C 6.835041 4.971984 4.698910 14.184699 3.855128 20 C 6.786626 4.604014 4.979382 13.503189 3.841003 21 C 6.079000 2.198654 1.320684 12.456266 3.526886 22 C 2.314560 6.480244 7.924102 7.766402 4.755472 23 C 7.359871 5.167314 5.032519 14.436659 4.321898 24 C 2.458057 6.843433 8.752855 5.388561 5.513372 25 C 6.515954 1.322263 1.354851 12.049926 4.072484 26 C 3.737740 8.043844 9.864800 4.831551 6.804797 27 C 2.835348 6.651551 8.744700 4.834893 5.564797 28 C 4.874566 8.926780 10.836593 3.508616 7.905921 29 C 4.219617 7.691424 9.824725 3.511105 6.863612 30 C 5.067177 8.769272 10.818339 2.596150 7.931459 31 C 6.471572 9.923969 11.998150 1.157623 9.260197 32 H 3.327838 4.937878 5.917109 10.937145 2.141790 33 H 3.002228 2.717939 4.206454 9.429618 2.157012 34 H 3.964585 3.301471 3.915741 11.013504 2.200144 35 H 2.736648 5.324756 7.090381 9.246043 2.805021 36 H 4.026044 5.483456 6.792513 11.004303 2.764257 37 H 3.218092 6.405807 7.851961 10.085295 3.493644 38 H 3.784056 2.055596 4.157056 9.697097 1.936053 39 H 5.210015 3.597033 4.929405 11.436043 2.718803 40 H 7.577490 5.771713 5.173983 15.033760 4.716347 41 H 7.525443 5.224018 5.630747 13.908321 4.716928 42 H 6.375685 3.225888 2.152638 13.012950 3.915712 43 H 3.356720 7.309282 8.648352 7.730722 5.766036 44 H 7.252692 2.101676 2.149233 12.298696 4.911052 45 H 4.091023 8.444837 10.107067 5.636526 7.095207 46 H 2.457840 5.881192 8.038381 5.657045 4.773989 47 H 5.840958 9.887233 11.734311 3.484613 8.890312 48 H 4.855248 7.832834 10.030332 3.488476 7.194783 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879071 3.857658 2.487736 0.000000 16 C 3.171769 3.063569 1.393056 3.865582 4.488802 17 C 3.540491 3.665218 1.395353 3.578472 4.884586 18 C 3.669232 4.397514 5.873517 4.266996 2.215827 19 C 4.443189 4.373027 2.449141 4.878731 5.823140 20 C 4.715149 4.820699 2.436212 4.643481 6.139191 21 C 4.798991 2.529501 3.432458 6.006842 5.383474 22 C 3.914182 4.486464 6.153447 4.777194 2.434962 23 C 5.054975 5.078533 2.790128 5.177289 6.507899 24 C 4.935174 5.536372 7.009760 5.305176 3.583005 25 C 5.598201 3.471375 4.013396 6.513569 6.174339 26 C 6.157034 6.686659 8.308599 6.563307 4.720353 27 C 5.212393 5.775162 7.007560 5.349947 4.119446 28 C 7.349311 7.819731 9.410525 7.634263 5.969769 29 C 6.575062 7.053737 8.279941 6.615485 5.505196 30 C 7.528949 7.979773 9.398251 7.657108 6.297705 31 C 8.912523 9.315645 10.705811 8.968480 7.718097 32 H 1.095536 2.816890 2.633985 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176289 2.632271 34 H 2.720488 1.090097 2.898704 4.205176 3.013691 35 H 2.156734 4.157000 3.525828 1.090357 2.726636 36 H 2.170214 4.240239 2.700904 1.092451 3.442055 37 H 2.163084 4.697358 4.015268 1.092078 2.724736 38 H 3.224587 2.440771 2.697630 3.754797 3.745032 39 H 3.719517 3.919084 2.131040 3.554149 4.901277 40 H 5.164358 5.043935 3.425743 5.676796 6.473859 41 H 5.594653 5.741798 3.423487 5.334122 6.994421 42 H 4.941546 2.862908 3.749473 6.235364 5.514691 43 H 4.949762 5.344546 7.149274 5.826934 3.494838 44 H 6.458261 4.454275 4.801487 7.240107 7.034438 45 H 6.335086 6.866030 8.578384 6.859845 4.841218 46 H 4.560336 5.158758 6.151005 4.602056 3.712584 47 H 8.289511 8.732488 10.400807 8.605182 6.867504 48 H 7.044922 7.486971 8.529243 6.954269 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765460 0.000000 19 C 1.383640 2.788753 7.981045 0.000000 20 C 2.754820 1.391721 8.103887 2.426868 0.000000 21 C 3.394160 4.197582 6.839871 4.125329 4.818377 22 C 6.637250 7.242012 1.368108 7.991663 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897036 7.742096 1.474970 9.246080 9.113570 25 C 4.527218 4.172313 7.361968 5.127996 4.806487 26 C 9.113395 9.103352 2.508847 10.476011 10.470334 27 C 8.079060 7.506731 2.481873 9.378409 8.881046 28 C 10.306376 10.094905 3.779219 11.661049 11.474080 29 C 9.400928 8.676631 3.761310 10.682297 10.038931 30 C 10.435753 9.905016 4.267204 11.755362 11.279634 31 C 11.788887 11.129913 5.705714 13.093349 12.493653 32 H 2.764005 3.827931 4.316423 3.978450 4.790747 33 H 4.121785 4.472364 3.626667 5.449165 5.724482 34 H 2.942640 4.214243 4.642615 4.232654 5.214971 35 H 4.577642 3.786333 4.055881 5.598640 4.952862 36 H 3.417968 2.943267 5.331437 4.193501 3.797783 37 H 4.595769 4.579255 4.296021 5.552210 5.533385 38 H 3.969429 2.874383 4.901461 5.023335 4.187873 39 H 3.352740 1.083720 6.544949 3.872409 2.150563 40 H 2.153782 3.871281 8.644051 1.082569 3.411826 41 H 3.837792 2.167775 8.870279 3.398654 1.083160 42 H 3.323655 4.700017 7.061369 3.989032 5.211882 43 H 7.551019 8.276485 2.211950 8.896361 9.535873 44 H 5.402213 4.693553 8.106450 5.875215 5.211903 45 H 9.239811 9.497029 2.735935 10.604696 10.837900 46 H 7.305294 6.537658 2.666694 8.560532 7.901799 47 H 11.245052 11.130007 4.657203 12.608252 12.507590 48 H 9.738716 8.759005 4.631821 10.965084 10.087390 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763856 8.815009 0.000000 24 C 7.894065 2.538500 9.762660 0.000000 25 C 2.088158 7.684542 5.228534 8.128321 0.000000 26 C 8.980082 3.028771 11.066725 1.400548 9.295070 27 C 8.047090 3.765217 9.704336 1.400289 7.931155 28 C 10.048133 4.410188 12.167562 2.421230 10.159177 29 C 9.221453 4.947469 10.938266 2.420435 8.923931 30 C 10.157294 5.207352 12.109948 2.792413 9.990646 31 C 11.415305 6.621859 13.386681 4.230940 11.103720 32 H 4.775943 4.234026 4.824278 5.696455 5.927204 33 H 3.249913 3.800411 6.104908 4.647087 3.886486 34 H 2.646205 4.410888 5.194186 5.927427 4.133392 35 H 6.317108 4.857262 5.723654 4.842784 6.503509 36 H 5.993551 5.800000 4.322675 6.365267 6.457580 37 H 6.880164 4.686018 5.939101 5.334332 7.534548 38 H 3.771899 5.611269 5.075617 5.596466 3.255608 39 H 4.695362 7.212752 3.374477 7.350517 4.263940 40 H 4.572072 8.505794 2.162048 9.972971 5.820611 41 H 5.659598 9.383929 2.139944 9.782503 5.328593 42 H 1.081186 6.830468 4.884101 8.231052 3.149098 43 H 7.528466 1.079716 9.783709 2.942528 8.467967 44 H 3.131976 8.537520 5.763317 8.743880 1.080287 45 H 9.133776 2.734613 11.312906 2.160692 9.671333 46 H 7.397553 4.023474 8.789971 2.144554 7.166078 47 H 10.926198 5.077213 13.163931 3.406426 11.098888 48 H 9.545754 5.889415 11.089664 3.405707 9.021067 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808794 6.143351 8.076548 7.522089 8.388425 33 H 5.755032 4.908945 6.846498 6.150313 7.016305 34 H 6.962513 6.385323 8.189880 7.704094 8.516557 35 H 6.162567 4.636118 7.099730 5.818042 6.952377 36 H 7.643252 6.328636 8.696055 7.561458 8.660605 37 H 6.466091 5.532142 7.557671 6.772098 7.691314 38 H 6.936994 5.226508 7.792183 6.311366 7.520278 39 H 8.741385 6.936261 9.624986 8.014166 9.302254 40 H 11.144679 10.212315 12.378205 11.543038 12.560923 41 H 11.163386 9.420732 12.093987 10.500055 11.792814 42 H 9.247412 8.547022 10.396141 9.776979 10.636669 43 H 2.923154 4.302696 4.254190 5.302105 5.282166 44 H 9.916591 8.402466 10.679078 9.284976 10.390032 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797476 0.000000 33 H 8.339876 3.341177 0.000000 34 H 9.893747 2.573871 1.783483 0.000000 35 H 8.200759 3.061796 4.238079 4.687723 0.000000 36 H 9.943502 2.509401 4.736680 4.532755 1.778523 37 H 9.003783 2.491900 4.900984 4.835083 1.775137 38 H 8.697802 4.037876 2.548372 3.499531 3.434275 39 H 10.458448 4.277037 4.511725 4.671534 3.439446 40 H 13.925407 4.518385 6.127528 4.698699 6.488577 41 H 12.943069 5.762680 6.580692 6.223682 5.501819 42 H 11.941986 4.683713 3.643010 2.539144 6.703825 43 H 6.625247 5.171888 4.617370 5.172890 5.919772 44 H 11.413916 6.866884 4.775144 5.184956 7.118376 45 H 4.588771 6.832745 5.972475 6.974396 6.619815 46 H 4.605527 5.574613 4.396545 5.879872 3.792305 47 H 2.671226 8.955805 7.747462 9.034531 8.115542 48 H 2.672554 8.056066 6.631114 8.241770 6.046533 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946200 4.791463 0.000000 39 H 3.052524 4.605679 2.415219 0.000000 40 H 5.022596 6.229388 5.996726 4.954909 0.000000 41 H 4.444063 6.216185 4.751086 2.506493 4.295010 42 H 6.219133 6.998031 4.581583 5.354651 4.198494 43 H 6.846020 5.664846 6.588552 8.267697 9.343621 44 H 7.141362 8.294922 3.774564 4.628935 6.596002 45 H 7.947506 6.666714 7.464468 9.247010 11.185444 46 H 5.505034 4.936396 4.298994 5.911051 9.446103 47 H 9.679186 8.465191 8.829152 10.685894 13.288401 48 H 7.813046 7.194315 6.398696 7.991264 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138583 0.000000 43 H 10.425423 7.478762 0.000000 44 H 5.536342 4.164860 9.324081 0.000000 45 H 11.601794 9.278563 2.277362 10.372178 0.000000 46 H 8.396554 7.964826 4.766840 7.606819 4.292403 47 H 13.148109 11.227560 4.714401 11.628743 2.464818 48 H 10.444506 10.192736 6.321579 9.266621 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963127403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3330 3007. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3325 2973. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 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 -0.000000053 -0.000002946 -0.000001628 2 9 -0.000000042 -0.000002316 -0.000001071 3 9 0.000000134 0.000001156 -0.000001393 4 8 0.000000135 0.000001319 0.000000414 5 7 -0.000000159 -0.000001200 0.000002361 6 7 0.000000192 -0.000000052 -0.000001032 7 7 -0.000000147 0.000000361 0.000003315 8 7 -0.000000028 -0.000000894 0.000004019 9 7 0.000000054 0.000002537 0.000001510 10 6 -0.000000006 0.000000033 -0.000000184 11 6 -0.000000000 -0.000000293 -0.000001670 12 6 0.000000015 -0.000001339 0.000001040 13 6 -0.000000026 0.000000298 -0.000000459 14 6 0.000000232 0.000000945 -0.000002763 15 6 -0.000000065 -0.000001145 -0.000001411 16 6 0.000000012 -0.000000759 -0.000001077 17 6 0.000000140 0.000001800 -0.000000308 18 6 0.000000110 -0.000001133 -0.000000742 19 6 0.000000072 -0.000000611 -0.000001261 20 6 0.000000154 0.000002118 -0.000000683 21 6 -0.000000404 -0.000001942 0.000002501 22 6 -0.000000092 -0.000002557 -0.000001178 23 6 0.000000088 0.000000862 -0.000000940 24 6 -0.000000143 -0.000000223 -0.000000414 25 6 -0.000000561 -0.000000017 0.000003954 26 6 -0.000000020 -0.000001097 -0.000000380 27 6 0.000000114 0.000001270 0.000000258 28 6 0.000000066 -0.000000191 -0.000000097 29 6 0.000000161 0.000001889 0.000000794 30 6 0.000000066 0.000001178 0.000000614 31 6 -0.000000253 0.000001895 0.000001271 32 1 0.000000112 -0.000001266 -0.000002203 33 1 -0.000000116 -0.000001351 0.000001433 34 1 -0.000000153 -0.000002416 0.000000455 35 1 0.000000238 0.000001889 -0.000002265 36 1 0.000000265 0.000001423 -0.000002999 37 1 0.000000266 0.000000615 -0.000003852 38 1 -0.000000085 0.000001456 0.000001455 39 1 0.000000143 0.000002751 -0.000000023 40 1 0.000000039 -0.000001530 -0.000001594 41 1 0.000000176 0.000003247 -0.000000571 42 1 -0.000000282 -0.000002949 0.000002182 43 1 -0.000000107 -0.000003484 -0.000001053 44 1 -0.000000236 0.000000986 0.000004994 45 1 -0.000000061 -0.000002259 -0.000000718 46 1 0.000000072 0.000001763 0.000000203 47 1 -0.000000086 -0.000000923 0.000000090 48 1 0.000000067 0.000003102 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000063 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= 3.37D-11 DEPred=-1.42D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00246 0.00304 0.00390 0.00605 0.00758 Eigenvalues --- 0.00890 0.01038 0.01343 0.01430 0.01495 Eigenvalues --- 0.01608 0.01823 0.01924 0.02097 0.02112 Eigenvalues --- 0.02149 0.02155 0.02183 0.02188 0.02193 Eigenvalues --- 0.02207 0.02210 0.02216 0.02228 0.02239 Eigenvalues --- 0.02257 0.02274 0.02281 0.02297 0.02352 Eigenvalues --- 0.02489 0.02525 0.02747 0.02794 0.04026 Eigenvalues --- 0.04609 0.04874 0.05216 0.05412 0.05547 Eigenvalues --- 0.05651 0.05773 0.05945 0.06629 0.06769 Eigenvalues --- 0.07434 0.08337 0.08427 0.09300 0.12656 Eigenvalues --- 0.14714 0.15557 0.15944 0.15997 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16061 0.16063 0.16232 0.16685 0.17173 Eigenvalues --- 0.17596 0.19585 0.20669 0.21966 0.22301 Eigenvalues --- 0.22622 0.23128 0.23480 0.24080 0.24090 Eigenvalues --- 0.24325 0.24613 0.24918 0.25003 0.25111 Eigenvalues --- 0.25552 0.25878 0.25939 0.26281 0.27555 Eigenvalues --- 0.28629 0.28742 0.29412 0.30250 0.31621 Eigenvalues --- 0.32648 0.33450 0.34070 0.34294 0.34512 Eigenvalues --- 0.34543 0.34581 0.34684 0.34967 0.35257 Eigenvalues --- 0.35456 0.35481 0.35527 0.35611 0.35615 Eigenvalues --- 0.35692 0.35837 0.35952 0.36144 0.36346 Eigenvalues --- 0.37632 0.39885 0.41207 0.42008 0.42810 Eigenvalues --- 0.43165 0.44044 0.44757 0.45831 0.46453 Eigenvalues --- 0.46643 0.46859 0.47487 0.47520 0.47832 Eigenvalues --- 0.48077 0.49555 0.50014 0.51641 0.52798 Eigenvalues --- 0.53078 0.53807 0.56393 0.56738 0.61716 Eigenvalues --- 0.64654 0.70086 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.55902633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45654067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.224644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575300 2.611106 2 9 0 -3.549013 -0.892819 1.752686 3 9 0 -6.948410 -0.977026 -1.461319 4 8 0 -0.786725 0.285417 -1.240541 5 7 0 -2.176563 2.001760 0.771948 6 7 0 1.562163 -1.048765 0.241942 7 7 0 -1.970184 2.735656 -0.340513 8 7 0 -3.793220 3.475030 0.761710 9 7 0 8.674532 0.822570 -1.718238 10 6 0 -1.503633 -0.190096 -0.129155 11 6 0 -0.871360 -1.552368 0.278023 12 6 0 -1.367109 0.826943 1.029331 13 6 0 -2.977650 -0.400928 -0.488537 14 6 0 -0.777688 -2.496319 -0.923306 15 6 0 0.491057 -1.368103 0.895003 16 6 0 -3.933644 -0.747344 0.463659 17 6 0 -3.427260 -0.257169 -1.801623 18 6 0 2.658340 -0.942795 1.073574 19 6 0 -5.271764 -0.946241 0.173252 20 6 0 -4.761812 -0.448907 -2.146726 21 6 0 -3.273785 2.445892 1.406124 22 6 0 2.401161 -1.189178 2.394511 23 6 0 -5.660473 -0.789921 -1.148806 24 6 0 3.961474 -0.574990 0.488683 25 6 0 -2.963015 3.608056 -0.300686 26 6 0 5.147289 -0.667897 1.228106 27 6 0 4.015772 -0.122125 -0.835241 28 6 0 6.361360 -0.307413 0.665616 29 6 0 5.226179 0.239280 -1.407626 30 6 0 6.402978 0.149104 -0.656879 31 6 0 7.661380 0.522255 -1.245561 32 1 0 -1.530179 -1.985198 1.038821 33 1 0 -0.318847 1.128044 1.100273 34 1 0 -1.690824 0.404712 1.980773 35 1 0 -0.106675 -2.071779 -1.670558 36 1 0 -1.762974 -2.646174 -1.370746 37 1 0 -0.385900 -3.465424 -0.607121 38 1 0 -1.007180 1.226935 -1.351390 39 1 0 -2.700793 0.002996 -2.562550 40 1 0 -5.980664 -1.210149 0.947700 41 1 0 -5.109343 -0.338292 -3.166638 42 1 0 -3.640980 1.995473 2.317855 43 1 0 3.078618 -1.157055 3.234634 44 1 0 -3.084628 4.365037 -1.061745 45 1 0 5.127620 -1.037420 2.247903 46 1 0 3.095197 -0.057295 -1.403582 47 1 0 7.278733 -0.382193 1.238589 48 1 0 5.267620 0.592341 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969742 3.350232 6.052369 2.987908 0.000000 6 N 2.561670 5.332052 8.679636 3.081408 4.854347 7 N 5.886818 4.476608 6.310542 2.866059 1.348616 8 N 7.035491 4.485507 5.892189 4.818885 2.187283 9 N 9.349406 12.822049 15.728346 9.488525 11.195436 10 C 3.804285 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127213 6.347193 2.385510 3.818291 12 C 3.566918 2.870806 6.372484 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829041 14 C 3.956144 4.172815 6.377736 2.799782 5.006341 15 C 1.746747 4.157364 7.813504 2.987876 4.299688 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610055 2.753478 3.645583 18 C 2.536693 6.244591 9.935617 4.328060 5.669009 19 C 6.519913 2.337805 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142671 4.605208 21 C 5.809636 3.367914 5.782860 4.225867 1.342880 22 C 1.716806 5.992023 10.115676 5.054765 5.811226 23 C 7.466647 3.589917 1.338452 4.991813 4.860083 24 C 3.983416 7.622738 11.090072 5.126003 6.662986 25 C 7.005425 4.981727 6.184935 4.081605 2.085483 26 C 4.705202 8.715012 12.394938 6.497349 7.808582 27 C 4.970297 8.032266 11.015267 4.836768 6.740842 28 C 6.079880 9.986987 13.495266 7.421590 8.845322 29 C 6.288640 9.395382 12.235313 6.015401 7.915647 30 C 6.759823 10.292412 13.422923 7.214643 8.892829 31 C 8.194243 11.690373 14.688102 8.451425 10.151078 32 H 2.793709 2.403868 6.051804 3.302107 4.047823 33 H 3.273679 3.865683 7.412434 2.531470 2.079011 34 H 3.199758 2.277823 6.434237 3.347908 2.061009 35 H 4.393189 4.995822 6.931926 2.490734 5.181119 36 H 4.824824 4.002501 5.448210 3.092612 5.134733 37 H 3.899060 4.710867 7.070241 3.825009 5.915945 38 H 5.158973 4.537572 6.337802 0.973316 2.544872 39 H 6.411978 4.488119 4.496153 2.343316 3.922850 40 H 6.935426 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773248 5.439623 42 H 5.661327 2.944505 5.835837 4.871678 2.129410 43 H 2.453881 6.796432 11.073647 6.086772 6.607561 44 H 7.963903 5.981783 6.605006 4.685683 3.126034 45 H 4.432967 8.691956 12.632991 6.992754 8.047741 46 H 4.894652 7.403084 10.085796 3.900430 6.063340 47 H 6.784591 10.851964 14.493271 8.464242 9.762356 48 H 7.113974 9.871676 12.354612 6.178088 8.226017 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029581 2.255001 0.000000 9 N 7.611176 10.902661 12.985782 0.000000 10 C 3.205329 2.970247 4.412368 10.351122 0.000000 11 C 2.485347 4.469581 5.834891 10.037402 1.556069 12 C 3.566356 2.425563 3.601388 10.410750 1.547609 13 C 4.643618 3.297735 4.153471 11.780597 1.531774 14 C 2.987995 5.397709 6.898530 10.049448 2.544865 15 C 1.294501 4.942170 6.467514 8.865514 2.532861 16 C 5.508530 4.078377 4.235209 12.891525 2.562598 17 C 5.449507 3.635233 4.542457 12.150151 2.549900 18 C 1.380016 6.078970 7.825411 6.863330 4.397173 19 C 6.835041 4.971997 4.698937 14.184696 3.855129 20 C 6.786621 4.604023 4.979403 13.503170 3.841003 21 C 6.079008 2.198654 1.320684 12.456287 3.526889 22 C 2.314559 6.480227 7.924091 7.766403 4.755467 23 C 7.359868 5.167327 5.032545 14.436647 4.321898 24 C 2.458056 6.843429 8.752856 5.388561 5.513371 25 C 6.515955 1.322263 1.354851 12.049933 4.072490 26 C 3.737741 8.043828 9.864789 4.831551 6.804793 27 C 2.835345 6.651566 8.744720 4.834892 5.564800 28 C 4.874566 8.926768 10.836586 3.508616 7.905918 29 C 4.219615 7.691441 9.824747 3.511104 6.863615 30 C 5.067175 8.769275 10.818347 2.596150 7.931460 31 C 6.471570 9.923975 11.998161 1.157623 9.260198 32 H 3.327837 4.937877 5.917113 10.937142 2.141790 33 H 3.002237 2.717940 4.206452 9.429644 2.157012 34 H 3.964600 3.301471 3.915741 11.013532 2.200143 35 H 2.736647 5.324765 7.090390 9.246033 2.805022 36 H 4.026042 5.483467 6.792526 11.004294 2.764259 37 H 3.218089 6.405812 7.851970 10.085282 3.493645 38 H 3.784051 2.055599 4.157059 9.697095 1.936053 39 H 5.210007 3.597036 4.929414 11.436022 2.718803 40 H 7.577492 5.771726 5.174013 15.033760 4.716347 41 H 7.525436 5.224027 5.630766 13.908295 4.716928 42 H 6.375696 3.225888 2.152638 13.012978 3.915714 43 H 3.356719 7.309260 8.648336 7.730725 5.766031 44 H 7.252691 2.101676 2.149233 12.298695 4.911059 45 H 4.091025 8.444810 10.107044 5.636526 7.095201 46 H 2.457836 5.881223 8.038414 5.657044 4.773997 47 H 5.840958 9.887214 11.734296 3.484614 8.890308 48 H 4.855245 7.832864 10.030366 3.488475 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488805 17 C 3.540494 3.665217 1.395353 3.578473 4.884585 18 C 3.669232 4.397519 5.873516 4.266996 2.215827 19 C 4.443188 4.373028 2.449141 4.878719 5.823143 20 C 4.715151 4.820698 2.436212 4.643479 6.139191 21 C 4.798993 2.529502 3.432465 6.006845 5.383478 22 C 3.914182 4.486460 6.153447 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177281 6.507901 24 C 4.935173 5.536381 7.009757 5.305174 3.583005 25 C 5.598205 3.471376 4.013409 6.513579 6.174338 26 C 6.157035 6.686661 8.308596 6.563311 4.720354 27 C 5.212390 5.775185 7.007558 5.349935 4.119444 28 C 7.349311 7.819737 9.410521 7.634264 5.969769 29 C 6.575058 7.053762 8.279939 6.615473 5.505194 30 C 7.528947 7.979789 9.398248 7.657102 6.297704 31 C 8.912520 9.315663 10.705807 8.968472 7.718096 32 H 1.095536 2.816881 2.633990 2.162737 2.118227 33 H 2.857617 1.092954 3.454172 4.176292 2.632267 34 H 2.720486 1.090097 2.898701 4.205172 3.013698 35 H 2.156734 4.157004 3.525821 1.090357 2.726636 36 H 2.170214 4.240238 2.700900 1.092451 3.442055 37 H 2.163085 4.697357 4.015266 1.092078 2.724736 38 H 3.224587 2.440773 2.697629 3.754803 3.745026 39 H 3.719521 3.919082 2.131040 3.554157 4.901274 40 H 5.164356 5.043937 3.425742 5.676782 6.473863 41 H 5.594656 5.741797 3.423487 5.334122 6.994420 42 H 4.941547 2.862909 3.749477 6.235364 5.514697 43 H 4.949762 5.344540 7.149273 5.826936 3.494838 44 H 6.458267 4.454276 4.801503 7.240120 7.034435 45 H 6.335089 6.866023 8.578381 6.859855 4.841220 46 H 4.560331 5.158791 6.151005 4.602037 3.712581 47 H 8.289512 8.732490 10.400803 8.605186 6.867505 48 H 7.044918 7.487003 8.529241 6.954251 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765454 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394173 4.197586 6.839875 4.125343 4.818384 22 C 6.637255 7.242008 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897039 7.742087 1.474970 9.246081 9.113561 25 C 4.527235 4.172326 7.361961 5.128017 4.806504 26 C 9.113398 9.103343 2.508847 10.476013 10.470326 27 C 8.079062 7.506721 2.481873 9.378408 8.881033 28 C 10.306378 10.094894 3.779219 11.661050 11.474068 29 C 9.400930 8.676618 3.761310 10.682295 10.038916 30 C 10.435755 9.905003 4.267204 11.755361 11.279619 31 C 11.788888 11.129899 5.705714 13.093346 12.493636 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472365 3.626669 5.449166 5.724484 34 H 2.942636 4.214239 4.642630 4.232651 5.214966 35 H 4.577631 3.786327 4.055881 5.598626 4.952853 36 H 3.417953 2.943272 5.331437 4.193484 3.797783 37 H 4.595760 4.579258 4.296021 5.552201 5.533386 38 H 3.969429 2.874380 4.901451 5.023336 4.187871 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323664 4.700018 7.061380 3.989042 5.211884 43 H 7.551025 8.276481 2.211949 8.896369 9.535872 44 H 5.402233 4.693571 8.106439 5.875241 5.211927 45 H 9.239814 9.497022 2.735936 10.604700 10.837895 46 H 7.305297 6.537648 2.666694 8.560530 7.901786 47 H 11.245054 11.129996 4.657203 12.608254 12.507579 48 H 9.738718 8.758992 4.631821 10.965080 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763867 8.815012 0.000000 24 C 7.894073 2.538501 9.762655 0.000000 25 C 2.088158 7.684525 5.228555 8.128317 0.000000 26 C 8.980081 3.028771 11.066721 1.400548 9.295053 27 C 8.047115 3.765218 9.704328 1.400289 7.931170 28 C 10.048137 4.410189 12.167556 2.421230 10.159164 29 C 9.221480 4.947471 10.938255 2.420434 8.923949 30 C 10.157310 5.207353 12.109939 2.792413 9.990648 31 C 11.415324 6.621860 13.386670 4.230940 11.103725 32 H 4.775943 4.234026 4.824285 5.696455 5.927207 33 H 3.249912 3.800396 6.104909 4.647097 3.886486 34 H 2.646204 4.410896 5.194182 5.927447 4.133392 35 H 6.317112 4.857264 5.723641 4.842782 6.503519 36 H 5.993554 5.800002 4.322665 6.365265 6.457594 37 H 6.880166 4.686022 5.939096 5.334329 7.534557 38 H 3.771900 5.611253 5.075617 5.596457 3.255611 39 H 4.695362 7.212743 3.374477 7.350503 4.263947 40 H 4.572088 8.505803 2.162048 9.972975 5.820634 41 H 5.659603 9.383925 2.139944 9.782491 5.328608 42 H 1.081186 6.830472 4.884108 8.231067 3.149098 43 H 7.528459 1.079716 9.783714 2.942529 8.467945 44 H 3.131976 8.537499 5.763345 8.743869 1.080287 45 H 9.133764 2.734612 11.312906 2.160692 9.671304 46 H 7.397589 4.023476 8.789961 2.144554 7.166109 47 H 10.926196 5.077213 13.163926 3.406425 11.098867 48 H 9.545792 5.889417 11.089651 3.405707 9.021099 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755031 4.908976 6.846504 6.150347 7.016326 34 H 6.962527 6.385352 8.189898 7.704125 8.516583 35 H 6.162571 4.636105 7.099730 5.818028 6.952370 36 H 7.643255 6.328625 8.696056 7.561446 8.660599 37 H 6.466096 5.532125 7.557673 6.772080 7.691305 38 H 6.936979 5.226511 7.792171 6.311370 7.520274 39 H 8.741371 6.936245 9.624969 8.014148 9.302236 40 H 11.144685 10.212316 12.378209 11.543038 12.560925 41 H 11.163374 9.420714 12.093972 10.500034 11.792794 42 H 9.247419 8.547051 10.396152 9.777010 10.636692 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916567 8.402476 10.679057 9.284988 10.390028 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339900 3.341164 0.000000 34 H 9.893774 2.573859 1.783483 0.000000 35 H 8.200751 3.061797 4.238088 4.687724 0.000000 36 H 9.943494 2.509402 4.736683 4.532747 1.778523 37 H 9.003772 2.491901 4.900984 4.835078 1.775137 38 H 8.697799 4.037875 2.548379 3.499532 3.434282 39 H 10.458428 4.277046 4.511726 4.671530 3.439446 40 H 13.925408 4.518387 6.127528 4.698696 6.488562 41 H 12.943046 5.762690 6.580693 6.223678 5.501811 42 H 11.942012 4.683711 3.643008 2.539144 6.703827 43 H 6.625249 5.171888 4.617352 5.172897 5.919774 44 H 11.413914 6.866889 4.775143 5.184956 7.118389 45 H 4.588771 6.832748 5.972460 6.974402 6.619825 46 H 4.605526 5.574608 4.396591 5.879907 3.792283 47 H 2.671226 8.955806 7.747461 9.034545 8.115546 48 H 2.672554 8.056061 6.631158 8.241806 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791467 0.000000 39 H 3.052540 4.605689 2.415214 0.000000 40 H 5.022576 6.229375 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219130 6.998030 4.581584 5.354649 4.198507 43 H 6.846022 5.664851 6.588533 8.267687 9.343633 44 H 7.141382 8.294934 3.774568 4.628947 6.596029 45 H 7.947516 6.666729 7.464448 9.246998 11.185452 46 H 5.505017 4.936369 4.299009 5.911036 9.446103 47 H 9.679190 8.465197 8.829136 10.685877 13.288406 48 H 7.813029 7.194289 6.398708 7.991245 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138584 0.000000 43 H 10.425419 7.478765 0.000000 44 H 5.536366 4.164859 9.324053 0.000000 45 H 11.601786 9.278560 2.277358 10.372141 0.000000 46 H 8.396536 7.964863 4.766843 7.606847 4.292403 47 H 13.148094 11.227566 4.714400 11.628713 2.464817 48 H 10.444481 10.192776 6.321583 9.266648 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890448 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957999078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000039 -0.000002973 -0.000001610 2 9 -0.000000045 -0.000002251 -0.000001099 3 9 0.000000194 0.000001166 -0.000001327 4 8 -0.000000068 0.000001399 0.000000434 5 7 -0.000000075 -0.000000811 0.000002011 6 7 0.000000024 -0.000000335 -0.000000964 7 7 -0.000000351 0.000000013 0.000002892 8 7 -0.000000928 -0.000001521 0.000003613 9 7 0.000000111 0.000002617 0.000001550 10 6 0.000000093 0.000000006 -0.000000176 11 6 0.000000163 -0.000000540 -0.000001782 12 6 -0.000000270 -0.000001221 0.000001000 13 6 0.000000220 0.000000439 -0.000000521 14 6 0.000000222 0.000001046 -0.000002744 15 6 0.000000134 -0.000000868 -0.000001417 16 6 -0.000000050 -0.000000924 -0.000000698 17 6 0.000000012 0.000001795 -0.000000480 18 6 -0.000000133 -0.000000915 -0.000000897 19 6 0.000000014 -0.000000577 -0.000001244 20 6 0.000000106 0.000002082 -0.000000572 21 6 -0.000000040 -0.000001721 0.000003180 22 6 0.000000014 -0.000002693 -0.000001096 23 6 0.000000131 0.000000951 -0.000001321 24 6 0.000000095 -0.000000354 -0.000000274 25 6 0.000000453 0.000000260 0.000004392 26 6 -0.000000054 -0.000001069 -0.000000358 27 6 0.000000011 0.000001172 0.000000221 28 6 -0.000000027 -0.000000407 0.000000109 29 6 0.000000076 0.000002049 0.000000648 30 6 0.000000097 0.000001199 0.000000681 31 6 -0.000000112 0.000001885 0.000001111 32 1 0.000000007 -0.000001377 -0.000002252 33 1 -0.000000238 -0.000001245 0.000001335 34 1 -0.000000139 -0.000002423 0.000000561 35 1 0.000000219 0.000001891 -0.000002243 36 1 0.000000227 0.000001425 -0.000003003 37 1 0.000000271 0.000000681 -0.000003866 38 1 0.000000018 0.000001426 0.000001508 39 1 0.000000121 0.000002668 -0.000000021 40 1 0.000000009 -0.000001521 -0.000001574 41 1 0.000000216 0.000003233 -0.000000471 42 1 -0.000000297 -0.000002927 0.000002287 43 1 -0.000000098 -0.000003537 -0.000001008 44 1 -0.000000311 0.000000953 0.000004906 45 1 -0.000000062 -0.000002237 -0.000000865 46 1 0.000000065 0.000001862 0.000000266 47 1 -0.000000061 -0.000000946 0.000000049 48 1 0.000000076 0.000003175 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000117 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= -1.32D-11 DEPred=-1.22D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00248 0.00310 0.00377 0.00638 0.00790 Eigenvalues --- 0.00899 0.01107 0.01334 0.01451 0.01503 Eigenvalues --- 0.01605 0.01820 0.01924 0.02097 0.02111 Eigenvalues --- 0.02150 0.02155 0.02184 0.02188 0.02197 Eigenvalues --- 0.02205 0.02210 0.02217 0.02229 0.02239 Eigenvalues --- 0.02256 0.02274 0.02281 0.02303 0.02437 Eigenvalues --- 0.02490 0.02520 0.02760 0.02798 0.04020 Eigenvalues --- 0.04689 0.04890 0.05219 0.05410 0.05549 Eigenvalues --- 0.05651 0.05773 0.05946 0.06588 0.06775 Eigenvalues --- 0.07438 0.08332 0.08432 0.09290 0.12658 Eigenvalues --- 0.14704 0.15519 0.15942 0.15997 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16062 0.16066 0.16222 0.16667 0.17167 Eigenvalues --- 0.17643 0.19551 0.20985 0.21963 0.22308 Eigenvalues --- 0.22621 0.23084 0.23488 0.24078 0.24166 Eigenvalues --- 0.24472 0.24593 0.24917 0.25003 0.25111 Eigenvalues --- 0.25551 0.25867 0.25929 0.26289 0.27564 Eigenvalues --- 0.28494 0.28714 0.29412 0.30233 0.31621 Eigenvalues --- 0.32740 0.33390 0.34090 0.34316 0.34510 Eigenvalues --- 0.34563 0.34579 0.34744 0.34969 0.35234 Eigenvalues --- 0.35460 0.35481 0.35527 0.35608 0.35627 Eigenvalues --- 0.35692 0.35821 0.35951 0.36130 0.36335 Eigenvalues --- 0.37595 0.39870 0.41248 0.42013 0.42781 Eigenvalues --- 0.43185 0.44035 0.44711 0.45813 0.46367 Eigenvalues --- 0.46641 0.46822 0.47451 0.47532 0.47819 Eigenvalues --- 0.48053 0.49523 0.49995 0.51330 0.52788 Eigenvalues --- 0.53114 0.53822 0.56365 0.56730 0.61694 Eigenvalues --- 0.64560 0.69693 1.30475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.34061620D-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= 2.47901813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.620726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575340 2.611101 2 9 0 -3.548999 -0.892800 1.752700 3 9 0 -6.948423 -0.977013 -1.461276 4 8 0 -0.786730 0.285399 -1.240558 5 7 0 -2.176546 2.001765 0.771923 6 7 0 1.562160 -1.048765 0.241944 7 7 0 -1.970167 2.735650 -0.340547 8 7 0 -3.793213 3.475023 0.761660 9 7 0 8.674524 0.822624 -1.718210 10 6 0 -1.503631 -0.190101 -0.129161 11 6 0 -0.871362 -1.552374 0.278022 12 6 0 -1.367095 0.826948 1.029313 13 6 0 -2.977652 -0.400929 -0.488531 14 6 0 -0.777692 -2.496328 -0.923305 15 6 0 0.491055 -1.368113 0.895002 16 6 0 -3.933640 -0.747334 0.463676 17 6 0 -3.427272 -0.257178 -1.801614 18 6 0 2.658339 -0.942811 1.073575 19 6 0 -5.271764 -0.946225 0.173281 20 6 0 -4.761828 -0.448911 -2.146705 21 6 0 -3.273772 2.445898 1.406090 22 6 0 2.401164 -1.189219 2.394508 23 6 0 -5.660483 -0.789912 -1.148775 24 6 0 3.961472 -0.574995 0.488688 25 6 0 -2.963001 3.608046 -0.300731 26 6 0 5.147291 -0.667938 1.228099 27 6 0 4.015763 -0.122079 -0.835219 28 6 0 6.361361 -0.307441 0.665615 29 6 0 5.226169 0.239340 -1.407599 30 6 0 6.402973 0.149128 -0.656863 31 6 0 7.661373 0.522295 -1.245539 32 1 0 -1.530183 -1.985201 1.038820 33 1 0 -0.318831 1.128046 1.100244 34 1 0 -1.690805 0.404729 1.980762 35 1 0 -0.106677 -2.071792 -1.670557 36 1 0 -1.762979 -2.646179 -1.370747 37 1 0 -0.385910 -3.465434 -0.607118 38 1 0 -1.007175 1.226919 -1.351408 39 1 0 -2.700810 0.002977 -2.562549 40 1 0 -5.980659 -1.210123 0.947737 41 1 0 -5.109366 -0.338301 -3.166615 42 1 0 -3.640969 1.995488 2.317825 43 1 0 3.078624 -1.157111 3.234629 44 1 0 -3.084616 4.365017 -1.061799 45 1 0 5.127626 -1.037501 2.247882 46 1 0 3.095186 -0.057221 -1.403552 47 1 0 7.278737 -0.382249 1.238578 48 1 0 5.267605 0.592443 -2.431920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542679 4.240033 6.293557 0.000000 5 N 4.969773 3.350233 6.052364 2.987905 0.000000 6 N 2.561670 5.332041 8.679638 3.081410 4.854332 7 N 5.886850 4.476611 6.310541 2.866055 1.348617 8 N 7.035524 4.485497 5.892149 4.818871 2.187283 9 N 9.349405 12.822028 15.728355 9.488523 11.195394 10 C 3.804299 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127212 6.347193 2.385510 3.818291 12 C 3.566947 2.870806 6.372482 2.404665 1.449709 13 C 4.982561 2.364634 4.128575 2.415933 2.829038 14 C 3.956134 4.172823 6.377746 2.799774 5.006339 15 C 1.746747 4.157356 7.813503 2.987884 4.299688 16 C 5.211775 1.353031 3.584286 3.724781 3.277185 17 C 6.212566 3.612753 3.610054 2.753478 3.645577 18 C 2.536693 6.244579 9.935618 4.328072 5.669006 19 C 6.519908 2.337806 2.341775 4.861210 4.316178 20 C 7.362224 4.107718 2.351574 4.142671 4.605202 21 C 5.809668 3.367907 5.782834 4.225858 1.342880 22 C 1.716806 5.992013 10.115675 5.054786 5.811247 23 C 7.466644 3.589918 1.338452 4.991812 4.860078 24 C 3.983416 7.622723 11.090076 5.126011 6.662971 25 C 7.005457 4.981726 6.184919 4.081595 2.085482 26 C 4.705202 8.715001 12.394941 6.497363 7.808585 27 C 4.970296 8.032246 11.015273 4.836763 6.740795 28 C 6.079880 9.986973 13.495270 7.421600 8.845314 29 C 6.288639 9.395361 12.235321 6.015395 7.915595 30 C 6.759823 10.292394 13.422930 7.214644 8.892797 31 C 8.194242 11.690354 14.688110 8.451425 10.151040 32 H 2.793706 2.403868 6.051796 3.302107 4.047829 33 H 3.273721 3.865683 7.412432 2.531469 2.079010 34 H 3.199781 2.277824 6.434235 3.347909 2.061010 35 H 4.393180 4.995828 6.931943 2.490727 5.181114 36 H 4.824816 4.002515 5.448223 3.092598 5.134731 37 H 3.899042 4.710873 7.070247 3.825003 5.915944 38 H 5.158995 4.537573 6.337808 0.973316 2.544867 39 H 6.411988 4.488119 4.496154 2.343315 3.922844 40 H 6.935417 2.581013 2.606578 5.831134 4.981809 41 H 8.315992 5.190557 2.588100 4.773247 5.439617 42 H 5.661356 2.944492 5.835804 4.871670 2.129410 43 H 2.453882 6.796423 11.073646 6.086797 6.607589 44 H 7.963936 5.981781 6.604989 4.685672 3.126034 45 H 4.432968 8.691949 12.632991 6.992773 8.047765 46 H 4.894651 7.403061 10.085803 3.900413 6.063272 47 H 6.784591 10.851952 14.493275 8.464256 9.762360 48 H 7.113973 9.871652 12.354622 6.178073 8.225946 6 7 8 9 10 6 N 0.000000 7 N 5.209455 0.000000 8 N 7.029565 2.255001 0.000000 9 N 7.611177 10.902617 12.985740 0.000000 10 C 3.205324 2.970245 4.412356 10.351112 0.000000 11 C 2.485347 4.469580 5.834882 10.037404 1.556069 12 C 3.566341 2.425563 3.601387 10.410716 1.547609 13 C 4.643616 3.297734 4.153448 11.780593 1.531774 14 C 2.988001 5.397702 6.898515 10.049462 2.544864 15 C 1.294501 4.942172 6.467511 8.865515 2.532863 16 C 5.508525 4.078379 4.235187 12.891516 2.562597 17 C 5.449511 3.635229 4.542424 12.150160 2.549901 18 C 1.380016 6.078970 7.825412 6.863330 4.397174 19 C 6.835038 4.971997 4.698908 14.184692 3.855128 20 C 6.786626 4.604020 4.979364 13.503183 3.841004 21 C 6.078992 2.198655 1.320684 12.456245 3.526881 22 C 2.314560 6.480251 7.924118 7.766402 4.755478 23 C 7.359869 5.167325 5.032508 14.436652 4.321898 24 C 2.458056 6.843416 8.752846 5.388561 5.513369 25 C 6.515940 1.322263 1.354851 12.049888 4.072483 26 C 3.737740 8.043834 9.864802 4.831551 6.804796 27 C 2.835348 6.651517 8.744672 4.834892 5.564788 28 C 4.874565 8.926764 10.836588 3.508616 7.905918 29 C 4.219617 7.691385 9.824692 3.511104 6.863602 30 C 5.067176 8.769243 10.818318 2.596150 7.931453 31 C 6.471571 9.923936 11.998124 1.157623 9.260189 32 H 3.327838 4.937881 5.917108 10.937145 2.141791 33 H 3.002218 2.717936 4.206456 9.429602 2.157012 34 H 3.964582 3.301471 3.915742 11.013495 2.200144 35 H 2.736651 5.324755 7.090373 9.246047 2.805021 36 H 4.026047 5.483459 6.792505 11.004308 2.764257 37 H 3.218100 6.405807 7.851956 10.085307 3.493644 38 H 3.784044 2.055593 4.157047 9.697076 1.936054 39 H 5.210015 3.597031 4.929383 11.436037 2.718803 40 H 7.577486 5.771728 5.173987 15.033752 4.716347 41 H 7.525443 5.224022 5.630724 13.908316 4.716929 42 H 6.375681 3.225889 2.152638 13.012937 3.915706 43 H 3.356720 7.309293 8.648375 7.730721 5.766044 44 H 7.252676 2.101676 2.149233 12.298650 4.911052 45 H 4.091022 8.444838 10.107082 5.636526 7.095209 46 H 2.457842 5.881148 8.038341 5.657044 4.773976 47 H 5.840957 9.887222 11.734312 3.484614 8.890311 48 H 4.855248 7.832785 10.030287 3.488475 7.194770 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069128 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393057 3.865579 4.488801 17 C 3.540494 3.665216 1.395354 3.578476 4.884588 18 C 3.669232 4.397514 5.873517 4.266996 2.215827 19 C 4.443188 4.373027 2.449141 4.878729 5.823139 20 C 4.715151 4.820696 2.436212 4.643485 6.139193 21 C 4.798989 2.529501 3.432448 6.006837 5.383476 22 C 3.914182 4.486476 6.153452 4.777190 2.434962 23 C 5.054975 5.078531 2.790128 5.177290 6.507900 24 C 4.935173 5.536366 7.009757 5.305179 3.583005 25 C 5.598200 3.471374 4.013399 6.513567 6.174337 26 C 6.157033 6.686661 8.308598 6.563305 4.720353 27 C 5.212393 5.775145 7.007553 5.349956 4.119446 28 C 7.349310 7.819728 9.410523 7.634263 5.969768 29 C 6.575062 7.053719 8.279934 6.615495 5.505196 30 C 7.528949 7.979762 9.398246 7.657113 6.297704 31 C 8.912522 9.315632 10.705804 8.968486 7.718096 32 H 1.095536 2.816890 2.633986 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176289 2.632271 34 H 2.720490 1.090097 2.898701 4.205177 3.013695 35 H 2.156734 4.157000 3.525828 1.090357 2.726636 36 H 2.170214 4.240239 2.700904 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724736 38 H 3.224586 2.440769 2.697634 3.754797 3.745029 39 H 3.719521 3.919081 2.131040 3.554156 4.901280 40 H 5.164356 5.043935 3.425743 5.676793 6.473857 41 H 5.594656 5.741795 3.423487 5.334128 6.994424 42 H 4.941542 2.862909 3.749458 6.235357 5.514695 43 H 4.949763 5.344561 7.149280 5.826928 3.494838 44 H 6.458261 4.454275 4.801492 7.240106 7.034435 45 H 6.335085 6.866039 8.578386 6.859839 4.841217 46 H 4.560337 5.158734 6.150996 4.602072 3.712584 47 H 8.289510 8.732489 10.400806 8.605180 6.867503 48 H 7.044923 7.486947 8.529233 6.954282 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623019 6.765461 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754820 1.391721 8.103889 2.426868 0.000000 21 C 3.394157 4.197565 6.839872 4.125322 4.818359 22 C 6.637252 7.242017 1.368108 7.991665 8.513467 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897033 7.742095 1.474970 9.246077 9.113570 25 C 4.527228 4.172309 7.361961 5.128007 4.806486 26 C 9.113394 9.103352 2.508847 10.476010 10.470335 27 C 8.079052 7.506727 2.481873 9.378403 8.881043 28 C 10.306373 10.094904 3.779219 11.661047 11.474079 29 C 9.400920 8.676625 3.761310 10.682291 10.038926 30 C 10.435747 9.905012 4.267204 11.755357 11.279630 31 C 11.788880 11.129908 5.705713 13.093342 12.493648 32 H 2.764003 3.827934 4.316423 3.978448 4.790749 33 H 4.121785 4.472363 3.626665 5.449165 5.724482 34 H 2.942637 4.214239 4.642618 4.232650 5.214966 35 H 4.577640 3.786338 4.055881 5.598640 4.952867 36 H 3.417966 2.943271 5.331438 4.193499 3.797788 37 H 4.595765 4.579259 4.296022 5.552207 5.533389 38 H 3.969433 2.874387 4.901455 5.023341 4.187878 39 H 3.352741 1.083720 6.544951 3.872409 2.150564 40 H 2.153782 3.871281 8.644049 1.082569 3.411827 41 H 3.837792 2.167775 8.870281 3.398654 1.083160 42 H 3.323642 4.699994 7.061376 3.989014 5.211855 43 H 7.551023 8.276492 2.211949 8.896365 9.535879 44 H 5.402226 4.693552 8.106441 5.875230 5.211906 45 H 9.239813 9.497032 2.735935 10.604697 10.837902 46 H 7.305285 6.537652 2.666694 8.560524 7.901795 47 H 11.245051 11.130007 4.657202 12.608251 12.507589 48 H 9.738706 8.758997 4.631821 10.965075 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763842 8.815013 0.000000 24 C 7.894060 2.538500 9.762658 0.000000 25 C 2.088158 7.684551 5.228540 8.128305 0.000000 26 C 8.980087 3.028771 11.066724 1.400548 9.295063 27 C 8.047068 3.765217 9.704332 1.400289 7.931120 28 C 10.048133 4.410188 12.167560 2.421230 10.159163 29 C 9.221428 4.947469 10.938260 2.420434 8.923891 30 C 10.157280 5.207352 12.109944 2.792413 9.990616 31 C 11.415287 6.621859 13.386676 4.230940 11.103686 32 H 4.775942 4.234025 4.824278 5.696456 5.927206 33 H 3.249916 3.800422 6.104907 4.647079 3.886485 34 H 2.646206 4.410903 5.194181 5.927426 4.133393 35 H 6.317102 4.857258 5.723656 4.842786 6.503505 36 H 5.993544 5.799997 4.322676 6.365269 6.457579 37 H 6.880160 4.686011 5.939102 5.334338 7.534547 38 H 3.771892 5.611273 5.075623 5.596454 3.255602 39 H 4.695343 7.212758 3.374477 7.350517 4.263929 40 H 4.572069 8.505795 2.162048 9.972968 5.820627 41 H 5.659576 9.383934 2.139944 9.782504 5.328587 42 H 1.081186 6.830491 4.884077 8.231053 3.149098 43 H 7.528491 1.079716 9.783714 2.942528 8.467983 44 H 3.131976 8.537527 5.763328 8.743860 1.080287 45 H 9.133793 2.734614 11.312907 2.160692 9.671338 46 H 7.397521 4.023474 8.789965 2.144554 7.166032 47 H 10.926204 5.077213 13.163930 3.406425 11.098879 48 H 9.545719 5.889415 11.089656 3.405707 9.021015 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143352 8.076548 7.522090 8.388425 33 H 5.755033 4.908925 6.846495 6.150293 7.016293 34 H 6.962519 6.385311 8.189882 7.704081 8.516551 35 H 6.162564 4.636128 7.099728 5.818051 6.952381 36 H 7.643250 6.328644 8.696054 7.561466 8.660609 37 H 6.466090 5.532158 7.557673 6.772116 7.691324 38 H 6.936987 5.226486 7.792173 6.311342 7.520260 39 H 8.741386 6.936257 9.624985 8.014161 9.302250 40 H 11.144678 10.212308 12.378202 11.543030 12.560918 41 H 11.163386 9.420730 12.093987 10.500052 11.792811 42 H 9.247424 8.547007 10.396147 9.776961 10.636662 43 H 2.923155 4.302695 4.254190 5.302104 5.282165 44 H 9.916580 8.402426 10.679059 9.284930 10.389997 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797476 0.000000 33 H 8.339861 3.341175 0.000000 34 H 9.893739 2.573872 1.783483 0.000000 35 H 8.200763 3.061796 4.238079 4.687724 0.000000 36 H 9.943506 2.509402 4.736680 4.532754 1.778523 37 H 9.003795 2.491900 4.900984 4.835084 1.775137 38 H 8.697782 4.037876 2.548370 3.499529 3.434276 39 H 10.458443 4.277040 4.511724 4.671530 3.439454 40 H 13.925400 4.518382 6.127527 4.698696 6.488575 41 H 12.943065 5.762683 6.580691 6.223677 5.501825 42 H 11.941976 4.683711 3.643015 2.539147 6.703818 43 H 6.625246 5.171887 4.617385 5.172908 5.919767 44 H 11.413875 6.866886 4.775142 5.184956 7.118372 45 H 4.588771 6.832744 5.972484 6.974409 6.619807 46 H 4.605526 5.574614 4.396517 5.879854 3.792323 47 H 2.671226 8.955804 7.747462 9.034537 8.115538 48 H 2.672554 8.056067 6.631088 8.241752 6.046547 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946202 4.791463 0.000000 39 H 3.052531 4.605686 2.415222 0.000000 40 H 5.022593 6.229383 5.996732 4.954909 0.000000 41 H 4.444069 6.216191 4.751091 2.506494 4.295010 42 H 6.219122 6.998026 4.581576 5.354628 4.198480 43 H 6.846016 5.664836 6.588558 8.267704 9.343624 44 H 7.141362 8.294921 3.774559 4.628925 6.596021 45 H 7.947500 6.666706 7.464467 9.247013 11.185445 46 H 5.505048 4.936421 4.298964 5.911046 9.446094 47 H 9.679183 8.465190 8.829144 10.685894 13.288399 48 H 7.813058 7.194338 6.398666 7.991256 11.882541 41 42 43 44 45 41 H 0.000000 42 H 6.138554 0.000000 43 H 10.425429 7.478793 0.000000 44 H 5.536341 4.164860 9.324094 0.000000 45 H 11.601796 9.278587 2.277364 10.372179 0.000000 46 H 8.396551 7.964800 4.766839 7.606769 4.292403 47 H 13.148109 11.227573 4.714401 11.628730 2.464817 48 H 10.444501 10.192708 6.321578 9.266561 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620367 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5964883960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000007 -0.000002992 -0.000001567 2 9 -0.000000077 -0.000002310 -0.000001091 3 9 0.000000136 0.000001169 -0.000001383 4 8 0.000000163 0.000001330 0.000000547 5 7 -0.000000151 -0.000001071 0.000002365 6 7 0.000000152 -0.000000068 -0.000001105 7 7 -0.000000113 0.000000468 0.000003586 8 7 0.000000148 -0.000000619 0.000004364 9 7 0.000000075 0.000002492 0.000001529 10 6 -0.000000072 -0.000000006 -0.000000302 11 6 -0.000000031 -0.000000239 -0.000001712 12 6 0.000000056 -0.000001342 0.000001079 13 6 -0.000000030 0.000000311 -0.000000474 14 6 0.000000270 0.000000965 -0.000002781 15 6 0.000000013 -0.000001141 -0.000001448 16 6 0.000000051 -0.000000775 -0.000001167 17 6 0.000000201 0.000001779 -0.000000138 18 6 0.000000064 -0.000001268 -0.000000839 19 6 0.000000131 -0.000000596 -0.000001199 20 6 0.000000186 0.000002122 -0.000000663 21 6 -0.000000457 -0.000002100 0.000002364 22 6 -0.000000165 -0.000002429 -0.000001108 23 6 0.000000023 0.000000837 -0.000001004 24 6 -0.000000084 -0.000000213 -0.000000364 25 6 -0.000000779 -0.000000300 0.000003562 26 6 -0.000000123 -0.000001140 -0.000000319 27 6 0.000000026 0.000001232 0.000000348 28 6 0.000000108 -0.000000216 0.000000008 29 6 0.000000061 0.000001938 0.000000646 30 6 0.000000060 0.000001117 0.000000728 31 6 -0.000000044 0.000002037 0.000001118 32 1 0.000000113 -0.000001264 -0.000002233 33 1 -0.000000134 -0.000001367 0.000001438 34 1 -0.000000125 -0.000002437 0.000000422 35 1 0.000000217 0.000001874 -0.000002242 36 1 0.000000260 0.000001431 -0.000002987 37 1 0.000000276 0.000000604 -0.000003846 38 1 -0.000000112 0.000001425 0.000001418 39 1 0.000000118 0.000002731 -0.000000038 40 1 0.000000012 -0.000001529 -0.000001619 41 1 0.000000164 0.000003248 -0.000000575 42 1 -0.000000244 -0.000002965 0.000002135 43 1 -0.000000141 -0.000003458 -0.000001044 44 1 -0.000000216 0.000001028 0.000004994 45 1 -0.000000073 -0.000002229 -0.000000784 46 1 0.000000038 0.000001751 0.000000212 47 1 -0.000000053 -0.000000909 0.000000068 48 1 0.000000097 0.000003093 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000097 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= 3.18D-11 DEPred=-3.62D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00246 0.00306 0.00390 0.00610 0.00760 Eigenvalues --- 0.00890 0.01095 0.01337 0.01452 0.01496 Eigenvalues --- 0.01618 0.01826 0.01926 0.02097 0.02112 Eigenvalues --- 0.02150 0.02156 0.02183 0.02189 0.02195 Eigenvalues --- 0.02206 0.02210 0.02216 0.02231 0.02239 Eigenvalues --- 0.02257 0.02274 0.02281 0.02303 0.02461 Eigenvalues --- 0.02495 0.02563 0.02795 0.02841 0.04032 Eigenvalues --- 0.04655 0.04881 0.05230 0.05398 0.05546 Eigenvalues --- 0.05651 0.05773 0.05948 0.06629 0.06775 Eigenvalues --- 0.07486 0.08314 0.08444 0.09305 0.12657 Eigenvalues --- 0.14713 0.15555 0.15944 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16064 0.16067 0.16229 0.16645 0.17158 Eigenvalues --- 0.17629 0.19628 0.20889 0.21965 0.22302 Eigenvalues --- 0.22622 0.23129 0.23474 0.24081 0.24102 Eigenvalues --- 0.24343 0.24595 0.24919 0.25002 0.25116 Eigenvalues --- 0.25564 0.25847 0.25935 0.26278 0.27580 Eigenvalues --- 0.28629 0.28794 0.29436 0.30239 0.31618 Eigenvalues --- 0.32587 0.33434 0.34078 0.34319 0.34512 Eigenvalues --- 0.34543 0.34581 0.34672 0.34954 0.35248 Eigenvalues --- 0.35456 0.35481 0.35529 0.35602 0.35617 Eigenvalues --- 0.35693 0.35835 0.35949 0.36134 0.36344 Eigenvalues --- 0.37626 0.39861 0.41232 0.42012 0.42816 Eigenvalues --- 0.43168 0.44045 0.44814 0.45828 0.46461 Eigenvalues --- 0.46645 0.46834 0.47490 0.47526 0.47829 Eigenvalues --- 0.48079 0.49570 0.49968 0.51568 0.52803 Eigenvalues --- 0.53085 0.53813 0.56264 0.56703 0.61719 Eigenvalues --- 0.64626 0.69628 1.30443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.65009289D-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= 2.45756411D-03 Quartic linear search produced a step of -0.77187. Iteration 1 RMS(Cart)= 0.00004425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 -0.00000 0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A71 2.07837 0.00000 -0.00000 0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D1 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13251 0.00000 0.00001 -0.00000 0.00000 -3.13251 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 -0.00001 -0.00002 -0.00003 -2.87872 D6 -0.79971 -0.00000 -0.00001 -0.00002 -0.00003 -0.79974 D7 1.32432 -0.00000 -0.00001 -0.00002 -0.00003 1.32429 D8 3.02913 -0.00000 0.00001 0.00000 0.00001 3.02914 D9 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D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000044 0.000004 NO Predicted change in Energy=-9.162012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575277 2.611112 2 9 0 -3.549024 -0.892803 1.752683 3 9 0 -6.948397 -0.977041 -1.461346 4 8 0 -0.786719 0.285436 -1.240526 5 7 0 -2.176584 2.001764 0.771960 6 7 0 1.562168 -1.048762 0.241944 7 7 0 -1.970224 2.735652 -0.340510 8 7 0 -3.793253 3.475020 0.761728 9 7 0 8.674544 0.822541 -1.718247 10 6 0 -1.503633 -0.190083 -0.129146 11 6 0 -0.871356 -1.552355 0.278029 12 6 0 -1.367120 0.826954 1.029342 13 6 0 -2.977646 -0.400922 -0.488537 14 6 0 -0.777683 -2.496303 -0.923302 15 6 0 0.491061 -1.368089 0.895007 16 6 0 -3.933646 -0.747336 0.463653 17 6 0 -3.427247 -0.257174 -1.801628 18 6 0 2.658347 -0.942792 1.073573 19 6 0 -5.271764 -0.946239 0.173238 20 6 0 -4.761796 -0.448919 -2.146740 21 6 0 -3.273801 2.445893 1.406146 22 6 0 2.401168 -1.189167 2.394512 23 6 0 -5.660464 -0.789929 -1.148825 24 6 0 3.961482 -0.574996 0.488680 25 6 0 -2.963059 3.608046 -0.300677 26 6 0 5.147298 -0.667912 1.228100 27 6 0 4.015779 -0.122129 -0.835244 28 6 0 6.361370 -0.307435 0.665607 29 6 0 5.226187 0.239270 -1.407631 30 6 0 6.402988 0.149086 -0.656887 31 6 0 7.661390 0.522231 -1.245571 32 1 0 -1.530174 -1.985188 1.038827 33 1 0 -0.318860 1.128064 1.100286 34 1 0 -1.690832 0.404719 1.980784 35 1 0 -0.106677 -2.071757 -1.670557 36 1 0 -1.762971 -2.646164 -1.370738 37 1 0 -0.385887 -3.465406 -0.607121 38 1 0 -1.007191 1.226950 -1.351382 39 1 0 -2.700776 0.002987 -2.562551 40 1 0 -5.980669 -1.210145 0.947681 41 1 0 -5.109319 -0.338312 -3.166656 42 1 0 -3.640982 1.995479 2.317885 43 1 0 3.078627 -1.157044 3.234634 44 1 0 -3.084687 4.365019 -1.061741 45 1 0 5.127629 -1.037436 2.247896 46 1 0 3.095204 -0.057292 -1.403582 47 1 0 7.278744 -0.382221 1.238577 48 1 0 5.267628 0.592334 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429359 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542649 4.240033 6.293558 0.000000 5 N 4.969741 3.350213 6.052365 2.987909 0.000000 6 N 2.561670 5.332068 8.679635 3.081408 4.854368 7 N 5.886821 4.476579 6.310512 2.866054 1.348616 8 N 7.035490 4.485479 5.892184 4.818891 2.187283 9 N 9.349405 12.822067 15.728343 9.488530 11.195476 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127222 6.347191 2.385509 3.818291 12 C 3.566917 2.870800 6.372485 2.404664 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829037 14 C 3.956147 4.172821 6.377723 2.799783 5.006340 15 C 1.746748 4.157378 7.813504 2.987871 4.299695 16 C 5.211787 1.353031 3.584286 3.724781 3.277174 17 C 6.212556 3.612753 3.610054 2.753480 3.645588 18 C 2.536693 6.244609 9.935618 4.328058 5.669033 19 C 6.519924 2.337806 2.341775 4.861211 4.316170 20 C 7.362221 4.107718 2.351574 4.142672 4.605211 21 C 5.809633 3.367897 5.782875 4.225875 1.342880 22 C 1.716806 5.992042 10.115681 5.054759 5.811242 23 C 7.466652 3.589918 1.338451 4.991813 4.860079 24 C 3.983416 7.622757 11.090072 5.126004 6.663018 25 C 7.005425 4.981696 6.184909 4.081606 2.085482 26 C 4.705202 8.715032 12.394939 6.497349 7.808616 27 C 4.970296 8.032282 11.015264 4.836771 6.740875 28 C 6.079880 9.987007 13.495266 7.421592 8.845359 29 C 6.288640 9.395399 12.235309 6.015405 7.915682 30 C 6.759823 10.292430 13.422920 7.214646 8.892867 31 C 8.194242 11.690391 14.688099 8.451429 10.151118 32 H 2.793711 2.403883 6.051806 3.302107 4.047820 33 H 3.273680 3.865681 7.412434 2.531465 2.079011 34 H 3.199758 2.277822 6.434244 3.347907 2.061010 35 H 4.393194 4.995824 6.931905 2.490732 5.181117 36 H 4.824826 4.002502 5.448195 3.092621 5.134731 37 H 3.899064 4.710880 7.070233 3.825008 5.915944 38 H 5.158973 4.537564 6.337790 0.973316 2.544877 39 H 6.411970 4.488120 4.496153 2.343318 3.922862 40 H 6.935441 2.581014 2.606577 5.831134 4.981796 41 H 8.315985 5.190556 2.588100 4.773249 5.439630 42 H 5.661321 2.944500 5.835876 4.871689 2.129410 43 H 2.453881 6.796452 11.073655 6.086765 6.607577 44 H 7.963904 5.981747 6.604963 4.685682 3.126034 45 H 4.432967 8.691977 12.632993 6.992753 8.047773 46 H 4.894651 7.403098 10.085792 3.900433 6.063369 47 H 6.784592 10.851985 14.493272 8.464244 9.762395 48 H 7.113973 9.871691 12.354607 6.178093 8.226052 6 7 8 9 10 6 N 0.000000 7 N 5.209495 0.000000 8 N 7.029603 2.255001 0.000000 9 N 7.611177 10.902717 12.985834 0.000000 10 C 3.205335 2.970237 4.412369 10.351132 0.000000 11 C 2.485347 4.469575 5.834891 10.037403 1.556069 12 C 3.566376 2.425563 3.601388 10.410778 1.547609 13 C 4.643621 3.297712 4.153469 11.780602 1.531774 14 C 2.987989 5.397698 6.898528 10.049441 2.544864 15 C 1.294501 4.942177 6.467520 8.865515 2.532862 16 C 5.508538 4.078346 4.235192 12.891535 2.562598 17 C 5.449501 3.635215 4.542470 12.150148 2.549900 18 C 1.380016 6.079001 7.825436 6.863330 4.397179 19 C 6.835046 4.971963 4.698920 14.184703 3.855128 20 C 6.786615 4.604001 4.979414 13.503164 3.841003 21 C 6.079028 2.198654 1.320684 12.456326 3.526895 22 C 2.314560 6.480249 7.924108 7.766402 4.755470 23 C 7.359867 5.167297 5.032542 14.436646 4.321898 24 C 2.458056 6.843471 8.752892 5.388561 5.513379 25 C 6.515979 1.322263 1.354852 12.049994 4.072485 26 C 3.737741 8.043874 9.864828 4.831550 6.804801 27 C 2.835346 6.651610 8.744758 4.834893 5.564809 28 C 4.874566 8.926820 10.836631 3.508615 7.905927 29 C 4.219616 7.691489 9.824790 3.511104 6.863625 30 C 5.067176 8.769327 10.818394 2.596150 7.931469 31 C 6.471571 9.924030 11.998211 1.157623 9.260208 32 H 3.327837 4.937868 5.917110 10.937142 2.141791 33 H 3.002264 2.717947 4.206451 9.429676 2.157012 34 H 3.964616 3.301471 3.915740 11.013557 2.200144 35 H 2.736644 5.324754 7.090387 9.246031 2.805018 36 H 4.026039 5.483454 6.792522 11.004290 2.764261 37 H 3.218074 6.405803 7.851968 10.085262 3.493644 38 H 3.784066 2.055596 4.157066 9.697120 1.936052 39 H 5.209996 3.597031 4.929438 11.436014 2.718803 40 H 7.577500 5.771691 5.173987 15.033771 4.716348 41 H 7.525425 5.224009 5.630785 13.908283 4.716928 42 H 6.375712 3.225888 2.152639 13.013007 3.915725 43 H 3.356720 7.309284 8.648353 7.730723 5.766033 44 H 7.252715 2.101675 2.149234 12.298767 4.911051 45 H 4.091025 8.444854 10.107081 5.636525 7.095207 46 H 2.457838 5.881260 8.038447 5.657045 4.774005 47 H 5.840958 9.887268 11.734343 3.484612 8.890317 48 H 4.855246 7.832911 10.030410 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171771 3.063568 1.393056 3.865570 4.488812 17 C 3.540487 3.665222 1.395354 3.578455 4.884579 18 C 3.669232 4.397538 5.873519 4.266991 2.215827 19 C 4.443191 4.373027 2.449141 4.878714 5.823148 20 C 4.715145 4.820702 2.436212 4.643461 6.139186 21 C 4.798998 2.529501 3.432476 6.006849 5.383485 22 C 3.914182 4.486472 6.153450 4.777195 2.434962 23 C 5.054973 5.078535 2.790128 5.177269 6.507901 24 C 4.935173 5.536405 7.009762 5.305167 3.583005 25 C 5.598202 3.471375 4.013394 6.513571 6.174344 26 C 6.157034 6.686686 8.308601 6.563303 4.720354 27 C 5.212391 5.775210 7.007562 5.349929 4.119445 28 C 7.349311 7.819764 9.410527 7.634256 5.969769 29 C 6.575059 7.053787 8.279943 6.615466 5.505195 30 C 7.528948 7.979816 9.398253 7.657095 6.297704 31 C 8.912521 9.315690 10.705812 8.968465 7.718096 32 H 1.095536 2.816881 2.633993 2.162737 2.118227 33 H 2.857622 1.092954 3.454171 4.176297 2.632279 34 H 2.720488 1.090097 2.898705 4.205173 3.013705 35 H 2.156734 4.157005 3.525808 1.090357 2.726638 36 H 2.170214 4.240240 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724732 38 H 3.224588 2.440777 2.697621 3.754802 3.745030 39 H 3.719511 3.919089 2.131041 3.554135 4.901264 40 H 5.164361 5.043935 3.425743 5.676781 6.473872 41 H 5.594647 5.741802 3.423487 5.334100 6.994412 42 H 4.941555 2.862908 3.749501 6.235373 5.514703 43 H 4.949763 5.344551 7.149278 5.826935 3.494838 44 H 6.458261 4.454276 4.801480 7.240108 7.034442 45 H 6.335088 6.866046 8.578386 6.859847 4.841219 46 H 4.560332 5.158813 6.151008 4.602032 3.712582 47 H 8.289512 8.732517 10.400809 8.605178 6.867505 48 H 7.044920 7.487027 8.529245 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765450 0.000000 19 C 1.383640 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103878 2.426868 0.000000 21 C 3.394172 4.197611 6.839895 4.125346 4.818409 22 C 6.637267 7.242005 1.368108 7.991681 8.513459 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897049 7.742083 1.474970 9.246089 9.113556 25 C 4.527206 4.172320 7.361990 5.127985 4.806493 26 C 9.113410 9.103339 2.508848 10.476022 10.470322 27 C 8.079071 7.506716 2.481873 9.378414 8.881027 28 C 10.306390 10.094890 3.779219 11.661059 11.474063 29 C 9.400939 8.676613 3.761310 10.682301 10.038909 30 C 10.435765 9.904999 4.267204 11.755368 11.279613 31 C 11.788898 11.129895 5.705713 13.093353 12.493630 32 H 2.764015 3.827937 4.316423 3.978461 4.790755 33 H 4.121784 4.472366 3.626696 5.449165 5.724485 34 H 2.942640 4.214247 4.642647 4.232656 5.214975 35 H 4.577623 3.786301 4.055881 5.598615 4.952826 36 H 3.417948 2.943256 5.331434 4.193475 3.797764 37 H 4.595765 4.579243 4.296007 5.552202 5.533371 38 H 3.969420 2.874372 4.901465 5.023324 4.187861 39 H 3.352741 1.083720 6.544929 3.872409 2.150563 40 H 2.153782 3.871281 8.644069 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323682 4.700055 7.061395 3.989068 5.211926 43 H 7.551038 8.276479 2.211950 8.896382 9.535872 44 H 5.402197 4.693554 8.106471 5.875197 5.211901 45 H 9.239826 9.497018 2.735936 10.604711 10.837891 46 H 7.305304 6.537642 2.666693 8.560533 7.901778 47 H 11.245066 11.129993 4.657203 12.608263 12.507574 48 H 9.738726 8.758987 4.631820 10.965084 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763883 8.815018 0.000000 24 C 7.894102 2.538500 9.762656 0.000000 25 C 2.088158 7.684545 5.228531 8.128358 0.000000 26 C 8.980111 3.028771 11.066723 1.400548 9.295099 27 C 8.047145 3.765217 9.704327 1.400289 7.931214 28 C 10.048171 4.410189 12.167557 2.421230 10.159216 29 C 9.221514 4.947470 10.938254 2.420434 8.923999 30 C 10.157346 5.207353 12.109939 2.792413 9.990702 31 C 11.415362 6.621859 13.386669 4.230940 11.103783 32 H 4.775944 4.234027 4.824288 5.696455 5.927200 33 H 3.249907 3.800413 6.104909 4.647129 3.886489 34 H 2.646203 4.410908 5.194190 5.927468 4.133391 35 H 6.317115 4.857267 5.723620 4.842780 6.503511 36 H 5.993558 5.800000 4.322650 6.365260 6.457584 37 H 6.880170 4.686016 5.939089 5.334310 7.534550 38 H 3.771910 5.611262 5.075605 5.596477 3.255614 39 H 4.695393 7.212735 3.374476 7.350494 4.263956 40 H 4.572083 8.505819 2.162047 9.972987 5.820596 41 H 5.659633 9.383920 2.139944 9.782481 5.328604 42 H 1.081186 6.830478 4.884145 8.231088 3.149098 43 H 7.528470 1.079716 9.783720 2.942529 8.467967 44 H 3.131976 8.537522 5.763306 8.743916 1.080287 45 H 9.133791 2.734613 11.312909 2.160692 9.671347 46 H 7.397616 4.023474 8.789959 2.144554 7.166146 47 H 10.926231 5.077213 13.163928 3.406425 11.098922 48 H 9.545826 5.889416 11.089648 3.405707 9.021148 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522087 8.388423 33 H 5.755063 4.909008 6.846538 6.150378 7.016360 34 H 6.962549 6.385373 8.189922 7.704147 8.516606 35 H 6.162568 4.636102 7.099727 5.818025 6.952367 36 H 7.643249 6.328623 8.696050 7.561443 8.660594 37 H 6.466077 5.532107 7.557652 6.772062 7.691284 38 H 6.937000 5.226533 7.792194 6.311393 7.520298 39 H 8.741362 6.936235 9.624960 8.014138 9.302227 40 H 11.144699 10.212325 12.378223 11.543047 12.560936 41 H 11.163364 9.420702 12.093961 10.500021 11.792782 42 H 9.247440 8.547075 10.396177 9.777036 10.636719 43 H 2.923154 4.302697 4.254190 5.302106 5.282167 44 H 9.916619 8.402525 10.679118 9.285046 10.390091 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339933 3.341167 0.000000 34 H 9.893798 2.573859 1.783483 0.000000 35 H 8.200747 3.061796 4.238094 4.687725 0.000000 36 H 9.943489 2.509399 4.736688 4.532746 1.778523 37 H 9.003751 2.491903 4.900989 4.835080 1.775137 38 H 8.697824 4.037876 2.548383 3.499536 3.434278 39 H 10.458420 4.277041 4.511729 4.671538 3.439414 40 H 13.925418 4.518397 6.127527 4.698701 6.488554 41 H 12.943033 5.762687 6.580695 6.223687 5.501778 42 H 11.942039 4.683718 3.643000 2.539141 6.703834 43 H 6.625248 5.171889 4.617367 5.172909 5.919777 44 H 11.413982 6.866879 4.775148 5.184955 7.118376 45 H 4.588770 6.832747 5.972490 6.974423 6.619823 46 H 4.605526 5.574609 4.396619 5.879926 3.792280 47 H 2.671225 8.955805 7.747495 9.034569 8.115543 48 H 2.672553 8.056062 6.631188 8.241827 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052524 4.605667 2.415211 0.000000 40 H 5.022569 6.229382 5.996716 4.954909 0.000000 41 H 4.444046 6.216167 4.751075 2.506493 4.295010 42 H 6.219141 6.998040 4.581595 5.354687 4.198525 43 H 6.846021 5.664845 6.588541 8.267680 9.343652 44 H 7.141366 8.294923 3.774567 4.628946 6.595979 45 H 7.947508 6.666710 7.464467 9.246989 11.185467 46 H 5.505016 4.936354 4.299029 5.911026 9.446109 47 H 9.679183 8.465176 8.829159 10.685869 13.288421 48 H 7.813028 7.194272 6.398731 7.991236 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138630 0.000000 43 H 10.425415 7.478768 0.000000 44 H 5.536346 4.164860 9.324079 0.000000 45 H 11.601777 9.278578 2.277360 10.372191 0.000000 46 H 8.396523 7.964885 4.766841 7.606888 4.292403 47 H 13.148084 11.227590 4.714401 11.628777 2.464818 48 H 10.444468 10.192803 6.321581 9.266706 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952780074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 726. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000086 -0.000003077 -0.000001700 2 9 -0.000000060 -0.000002287 -0.000001127 3 9 0.000000046 0.000001146 -0.000001416 4 8 -0.000000143 0.000001262 0.000000225 5 7 -0.000000104 -0.000001142 0.000002642 6 7 0.000000061 -0.000000144 -0.000000891 7 7 0.000000031 0.000000391 0.000003365 8 7 0.000000026 -0.000000932 0.000003946 9 7 -0.000000057 0.000002531 0.000001541 10 6 0.000000041 -0.000000047 -0.000000107 11 6 0.000000058 -0.000000322 -0.000001625 12 6 -0.000000115 -0.000001366 0.000000835 13 6 -0.000000151 0.000000240 -0.000000454 14 6 0.000000221 0.000000861 -0.000002762 15 6 0.000000074 -0.000000980 -0.000001394 16 6 0.000000142 -0.000000778 -0.000001002 17 6 0.000000170 0.000001829 -0.000000327 18 6 -0.000000011 -0.000001103 -0.000000776 19 6 0.000000039 -0.000000604 -0.000001284 20 6 0.000000146 0.000002127 -0.000000713 21 6 -0.000000395 -0.000002024 0.000002296 22 6 -0.000000038 -0.000002513 -0.000001081 23 6 0.000000181 0.000000882 -0.000000889 24 6 -0.000000043 -0.000000292 -0.000000329 25 6 -0.000000744 0.000000002 0.000004052 26 6 0.000000074 -0.000001093 -0.000000396 27 6 0.000000042 0.000001343 0.000000123 28 6 -0.000000123 -0.000000341 0.000000189 29 6 0.000000018 0.000001893 0.000000736 30 6 0.000000007 0.000001202 0.000000559 31 6 0.000000143 0.000001991 0.000001131 32 1 0.000000035 -0.000001262 -0.000002261 33 1 -0.000000081 -0.000001310 0.000001369 34 1 -0.000000126 -0.000002368 0.000000492 35 1 0.000000265 0.000001891 -0.000002263 36 1 0.000000275 0.000001418 -0.000002986 37 1 0.000000274 0.000000649 -0.000003883 38 1 0.000000050 0.000001488 0.000001556 39 1 0.000000165 0.000002761 -0.000000009 40 1 0.000000054 -0.000001536 -0.000001566 41 1 0.000000170 0.000003260 -0.000000587 42 1 -0.000000279 -0.000002883 0.000002188 43 1 -0.000000091 -0.000003476 -0.000001057 44 1 -0.000000247 0.000000988 0.000005006 45 1 -0.000000047 -0.000002256 -0.000000735 46 1 0.000000097 0.000001776 0.000000204 47 1 -0.000000027 -0.000000928 0.000000125 48 1 0.000000064 0.000003133 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001452 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 0.000000065 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= -7.05D-11 DEPred=-9.16D-12 R= 7.69D+00 Trust test= 7.69D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00261 0.00302 0.00381 0.00615 0.00765 Eigenvalues --- 0.00896 0.01082 0.01347 0.01448 0.01498 Eigenvalues --- 0.01613 0.01826 0.01924 0.02097 0.02112 Eigenvalues --- 0.02150 0.02156 0.02184 0.02189 0.02195 Eigenvalues --- 0.02206 0.02210 0.02216 0.02230 0.02239 Eigenvalues --- 0.02258 0.02274 0.02281 0.02303 0.02440 Eigenvalues --- 0.02494 0.02555 0.02787 0.02817 0.04026 Eigenvalues --- 0.04652 0.04886 0.05219 0.05390 0.05549 Eigenvalues --- 0.05651 0.05773 0.05947 0.06618 0.06781 Eigenvalues --- 0.07466 0.08346 0.08454 0.09299 0.12671 Eigenvalues --- 0.14713 0.15531 0.15943 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16061 0.16068 0.16233 0.16653 0.17162 Eigenvalues --- 0.17638 0.19711 0.20911 0.21964 0.22305 Eigenvalues --- 0.22625 0.23104 0.23483 0.24077 0.24120 Eigenvalues --- 0.24350 0.24609 0.24916 0.25004 0.25116 Eigenvalues --- 0.25561 0.25873 0.25940 0.26276 0.27597 Eigenvalues --- 0.28611 0.28725 0.29412 0.30301 0.31624 Eigenvalues --- 0.32696 0.33376 0.34083 0.34295 0.34511 Eigenvalues --- 0.34549 0.34580 0.34689 0.34960 0.35244 Eigenvalues --- 0.35459 0.35482 0.35527 0.35613 0.35620 Eigenvalues --- 0.35692 0.35822 0.35948 0.36145 0.36327 Eigenvalues --- 0.37567 0.39857 0.41186 0.42012 0.42814 Eigenvalues --- 0.43172 0.44049 0.44767 0.45834 0.46383 Eigenvalues --- 0.46643 0.46837 0.47478 0.47525 0.47829 Eigenvalues --- 0.48070 0.49568 0.49971 0.51607 0.52777 Eigenvalues --- 0.53110 0.53811 0.56294 0.56709 0.61702 Eigenvalues --- 0.64579 0.69556 1.30469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.73043409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61481232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 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2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 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-0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.056797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575315 2.611106 2 9 0 -3.549010 -0.892819 1.752690 3 9 0 -6.948414 -0.977020 -1.461306 4 8 0 -0.786726 0.285411 -1.240544 5 7 0 -2.176557 2.001762 0.771940 6 7 0 1.562162 -1.048766 0.241944 7 7 0 -1.970172 2.735657 -0.340521 8 7 0 -3.793217 3.475029 0.761688 9 7 0 8.674527 0.822589 -1.718231 10 6 0 -1.503633 -0.190099 -0.129155 11 6 0 -0.871361 -1.552371 0.278025 12 6 0 -1.367106 0.826944 1.029327 13 6 0 -2.977650 -0.400929 -0.488534 14 6 0 -0.777689 -2.496323 -0.923304 15 6 0 0.491057 -1.368108 0.895004 16 6 0 -3.933643 -0.747344 0.463664 17 6 0 -3.427264 -0.257170 -1.801619 18 6 0 2.658340 -0.942801 1.073575 19 6 0 -5.271764 -0.946238 0.173261 20 6 0 -4.761817 -0.448905 -2.146718 21 6 0 -3.273784 2.445893 1.406108 22 6 0 2.401163 -1.189191 2.394511 23 6 0 -5.660476 -0.789917 -1.148797 24 6 0 3.961473 -0.574992 0.488685 25 6 0 -2.963004 3.608055 -0.300702 26 6 0 5.147290 -0.667910 1.228103 27 6 0 4.015768 -0.122111 -0.835234 28 6 0 6.361360 -0.307421 0.665614 29 6 0 5.226174 0.239299 -1.407619 30 6 0 6.402975 0.149113 -0.656876 31 6 0 7.661376 0.522270 -1.245556 32 1 0 -1.530180 -1.985200 1.038823 33 1 0 -0.318843 1.128043 1.100268 34 1 0 -1.690822 0.404717 1.980770 35 1 0 -0.106678 -2.071783 -1.670557 36 1 0 -1.762977 -2.646179 -1.370742 37 1 0 -0.385901 -3.465428 -0.607119 38 1 0 -1.007176 1.226930 -1.351392 39 1 0 -2.700798 0.002994 -2.562547 40 1 0 -5.980663 -1.210145 0.947710 41 1 0 -5.109350 -0.338289 -3.166630 42 1 0 -3.640985 1.995476 2.317837 43 1 0 3.078621 -1.157073 3.234633 44 1 0 -3.084614 4.365034 -1.061763 45 1 0 5.127623 -1.037445 2.247895 46 1 0 3.095192 -0.057273 -1.403572 47 1 0 7.278734 -0.382209 1.238584 48 1 0 5.267613 0.592374 -2.431949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678975 0.000000 4 O 4.542665 4.240034 6.293557 0.000000 5 N 4.969754 3.350238 6.052367 2.987906 0.000000 6 N 2.561670 5.332049 8.679637 3.081408 4.854342 7 N 5.886829 4.476617 6.310548 2.866058 1.348616 8 N 7.035506 4.485512 5.892174 4.818878 2.187284 9 N 9.349406 12.822043 15.728347 9.488523 11.195420 10 C 3.804290 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347194 2.385509 3.818291 12 C 3.566930 2.870808 6.372482 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829040 14 C 3.956140 4.172815 6.377740 2.799779 5.006341 15 C 1.746747 4.157362 7.813505 2.987878 4.299689 16 C 5.211779 1.353031 3.584286 3.724781 3.277188 17 C 6.212563 3.612753 3.610055 2.753477 3.645578 18 C 2.536693 6.244588 9.935618 4.328063 5.669009 19 C 6.519914 2.337805 2.341775 4.861210 4.316182 20 C 7.362224 4.107718 2.351574 4.142670 4.605203 21 C 5.809652 3.367917 5.782846 4.225861 1.342880 22 C 1.716806 5.992021 10.115677 5.054771 5.811234 23 C 7.466648 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622734 11.090073 5.126004 6.662981 25 C 7.005437 4.981735 6.184933 4.081599 2.085482 26 C 4.705203 8.715010 12.394939 6.497352 7.808583 27 C 4.970297 8.032260 11.015267 4.836765 6.740826 28 C 6.079880 9.986984 13.495267 7.421592 8.845318 29 C 6.288640 9.395376 12.235313 6.015397 7.915628 30 C 6.759823 10.292407 13.422923 7.214642 8.892817 31 C 8.194243 11.690368 14.688103 8.451423 10.151064 32 H 2.793708 2.403867 6.051804 3.302107 4.047826 33 H 3.273692 3.865684 7.412433 2.531471 2.079011 34 H 3.199771 2.277823 6.434233 3.347908 2.061010 35 H 4.393187 4.995821 6.931929 2.490731 5.181115 36 H 4.824820 4.002502 5.448215 3.092610 5.134734 37 H 3.899052 4.710868 7.070246 3.825007 5.915945 38 H 5.158979 4.537574 6.337805 0.973316 2.544868 39 H 6.411982 4.488119 4.496154 2.343314 3.922844 40 H 6.935425 2.581013 2.606578 5.831134 4.981813 41 H 8.315991 5.190557 2.588100 4.773247 5.439618 42 H 5.661345 2.944503 5.835815 4.871672 2.129410 43 H 2.453882 6.796431 11.073649 6.086779 6.607571 44 H 7.963914 5.981791 6.605008 4.685678 3.126034 45 H 4.432968 8.691956 12.632992 6.992759 8.047749 46 H 4.894652 7.403077 10.085796 3.900423 6.063317 47 H 6.784592 10.851961 14.493272 8.464245 9.762357 48 H 7.113973 9.871668 12.354612 6.178082 8.225992 6 7 8 9 10 6 N 0.000000 7 N 5.209463 0.000000 8 N 7.029576 2.255001 0.000000 9 N 7.611176 10.902639 12.985764 0.000000 10 C 3.205327 2.970249 4.412364 10.351118 0.000000 11 C 2.485347 4.469582 5.834888 10.037403 1.556069 12 C 3.566353 2.425563 3.601388 10.410740 1.547609 13 C 4.643618 3.297740 4.153463 11.780594 1.531774 14 C 2.987997 5.397709 6.898525 10.049452 2.544865 15 C 1.294501 4.942170 6.467514 8.865515 2.532862 16 C 5.508529 4.078385 4.235206 12.891521 2.562598 17 C 5.449508 3.635235 4.542441 12.150152 2.549900 18 C 1.380016 6.078967 7.825412 6.863330 4.397173 19 C 6.835040 4.972005 4.698931 14.184694 3.855128 20 C 6.786623 4.604027 4.979385 13.503171 3.841003 21 C 6.079004 2.198654 1.320684 12.456273 3.526885 22 C 2.314559 6.480231 7.924102 7.766403 4.755471 23 C 7.359868 5.167333 5.032532 14.436646 4.321898 24 C 2.458056 6.843419 8.752852 5.388561 5.513370 25 C 6.515948 1.322263 1.354851 12.049911 4.072488 26 C 3.737740 8.043824 9.864793 4.831551 6.804794 27 C 2.835346 6.651545 8.744702 4.834892 5.564796 28 C 4.874566 8.926760 10.836585 3.508616 7.905917 29 C 4.219615 7.691416 9.824726 3.511104 6.863610 30 C 5.067176 8.769258 10.818335 2.596150 7.931457 31 C 6.471570 9.923954 11.998146 1.157623 9.260194 32 H 3.327838 4.937881 5.917114 10.937143 2.141790 33 H 3.002232 2.717937 4.206453 9.429632 2.157013 34 H 3.964598 3.301471 3.915742 11.013524 2.200143 35 H 2.736649 5.324761 7.090381 9.246039 2.805020 36 H 4.026044 5.483470 6.792520 11.004299 2.764260 37 H 3.218091 6.405812 7.851966 10.085287 3.493645 38 H 3.784047 2.055596 4.157051 9.697085 1.936053 39 H 5.210009 3.597035 4.929396 11.436023 2.718802 40 H 7.577490 5.771736 5.174010 15.033757 4.716347 41 H 7.525438 5.224028 5.630744 13.908298 4.716928 42 H 6.375694 3.225888 2.152638 13.012969 3.915709 43 H 3.356719 7.309267 8.648351 7.730724 5.766035 44 H 7.252683 2.101676 2.149233 12.298669 4.911058 45 H 4.091024 8.444814 10.107057 5.636526 7.095204 46 H 2.457838 5.881194 8.038388 5.657044 4.773989 47 H 5.840958 9.887210 11.734300 3.484614 8.890308 48 H 4.855246 7.832832 10.030336 3.488475 7.194782 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879073 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865573 4.488805 17 C 3.540495 3.665215 1.395353 3.578476 4.884587 18 C 3.669232 4.397519 5.873516 4.266996 2.215827 19 C 4.443188 4.373028 2.449141 4.878722 5.823142 20 C 4.715153 4.820696 2.436212 4.643483 6.139192 21 C 4.798992 2.529502 3.432456 6.006841 5.383479 22 C 3.914182 4.486466 6.153449 4.777194 2.434962 23 C 5.054976 5.078532 2.790128 5.177284 6.507901 24 C 4.935173 5.536378 7.009757 5.305176 3.583004 25 C 5.598204 3.471375 4.013408 6.513575 6.174337 26 C 6.157034 6.686662 8.308596 6.563309 4.720354 27 C 5.212390 5.775173 7.007556 5.349941 4.119444 28 C 7.349311 7.819735 9.410521 7.634263 5.969769 29 C 6.575059 7.053749 8.279936 6.615479 5.505194 30 C 7.528948 7.979781 9.398246 7.657105 6.297704 31 C 8.912521 9.315654 10.705805 8.968476 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176291 2.632268 34 H 2.720488 1.090097 2.898699 4.205174 3.013701 35 H 2.156734 4.157002 3.525821 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724734 38 H 3.224586 2.440770 2.697632 3.754802 3.745025 39 H 3.719523 3.919079 2.131040 3.554160 4.901276 40 H 5.164356 5.043937 3.425742 5.676784 6.473862 41 H 5.594658 5.741795 3.423487 5.334127 6.994423 42 H 4.941545 2.862909 3.749465 6.235360 5.514700 43 H 4.949763 5.344548 7.149276 5.826934 3.494838 44 H 6.458266 4.454276 4.801504 7.240117 7.034434 45 H 6.335088 6.866030 8.578383 6.859850 4.841219 46 H 4.560332 5.158774 6.151001 4.602047 3.712582 47 H 8.289511 8.732491 10.400803 8.605184 6.867504 48 H 7.044919 7.486985 8.529237 6.954260 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765456 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394168 4.197572 6.839877 4.125335 4.818368 22 C 6.637256 7.242011 1.368108 7.991670 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897037 7.742089 1.474970 9.246080 9.113563 25 C 4.527239 4.172319 7.361958 5.128020 4.806498 26 C 9.113398 9.103345 2.508848 10.476013 10.470328 27 C 8.079058 7.506721 2.481873 9.378406 8.881034 28 C 10.306377 10.094896 3.779219 11.661049 11.474070 29 C 9.400926 8.676618 3.761310 10.682293 10.038916 30 C 10.435752 9.905004 4.267204 11.755359 11.279620 31 C 11.788885 11.129899 5.705714 13.093344 12.493638 32 H 2.764006 3.827940 4.316423 3.978453 4.790757 33 H 4.121786 4.472364 3.626668 5.449166 5.724482 34 H 2.942635 4.214237 4.642631 4.232649 5.214963 35 H 4.577631 3.786329 4.055883 5.598628 4.952856 36 H 3.417955 2.943276 5.331437 4.193487 3.797788 37 H 4.595762 4.579262 4.296019 5.552204 5.533391 38 H 3.969432 2.874383 4.901449 5.023338 4.187874 39 H 3.352740 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323652 4.700001 7.061384 3.989026 5.211863 43 H 7.551026 8.276485 2.211949 8.896369 9.535875 44 H 5.402239 4.693566 8.106435 5.875246 5.211923 45 H 9.239815 9.497025 2.735936 10.604701 10.837898 46 H 7.305292 6.537647 2.666694 8.560527 7.901786 47 H 11.245053 11.129998 4.657203 12.608253 12.507581 48 H 9.738713 8.758991 4.631821 10.965077 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763854 8.815014 0.000000 24 C 7.894071 2.538501 9.762656 0.000000 25 C 2.088158 7.684532 5.228554 8.128309 0.000000 26 C 8.980085 3.028771 11.066722 1.400548 9.295052 27 C 8.047100 3.765218 9.704328 1.400289 7.931149 28 C 10.048137 4.410189 12.167556 2.421230 10.159158 29 C 9.221463 4.947470 10.938255 2.420434 8.923924 30 C 10.157301 5.207353 12.109939 2.792413 9.990631 31 C 11.415312 6.621860 13.386670 4.230940 11.103705 32 H 4.775944 4.234026 4.824285 5.696455 5.927209 33 H 3.249914 3.800404 6.104908 4.647093 3.886485 34 H 2.646205 4.410903 5.194179 5.927444 4.133393 35 H 6.317105 4.857264 5.723643 4.842785 6.503511 36 H 5.993549 5.800000 4.322669 6.365266 6.457592 37 H 6.880164 4.686017 5.939101 5.334329 7.534554 38 H 3.771894 5.611257 5.075620 5.596453 3.255605 39 H 4.695347 7.212748 3.374477 7.350506 4.263937 40 H 4.572082 8.505802 2.162048 9.972973 5.820639 41 H 5.659585 9.383929 2.139944 9.782494 5.328599 42 H 1.081186 6.830485 4.884087 8.231068 3.149097 43 H 7.528474 1.079716 9.783715 2.942529 8.467956 44 H 3.131976 8.537505 5.763346 8.743860 1.080287 45 H 9.133777 2.734613 11.312907 2.160692 9.671311 46 H 7.397567 4.023475 8.789961 2.144554 7.166079 47 H 10.926200 5.077213 13.163927 3.406425 11.098865 48 H 9.545767 5.889416 11.089650 3.405707 9.021064 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143349 8.076548 7.522087 8.388423 33 H 5.755032 4.908962 6.846502 6.150331 7.016317 34 H 6.962529 6.385343 8.189897 7.704114 8.516576 35 H 6.162570 4.636113 7.099731 5.818036 6.952375 36 H 7.643254 6.328632 8.696056 7.561453 8.660603 37 H 6.466092 5.532132 7.557670 6.772088 7.691308 38 H 6.936978 5.226500 7.792167 6.311357 7.520265 39 H 8.741374 6.936246 9.624972 8.014149 9.302237 40 H 11.144684 10.212313 12.378207 11.543035 12.560923 41 H 11.163377 9.420717 12.093975 10.500037 11.792797 42 H 9.247427 8.547040 10.396157 9.776997 10.636687 43 H 2.923154 4.302698 4.254191 5.302107 5.282167 44 H 9.916564 8.402452 10.679049 9.284960 10.390008 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339889 3.341167 0.000000 34 H 9.893766 2.573864 1.783483 0.000000 35 H 8.200756 3.061796 4.238086 4.687724 0.000000 36 H 9.943498 2.509401 4.736683 4.532749 1.778523 37 H 9.003777 2.491902 4.900983 4.835081 1.775137 38 H 8.697790 4.037875 2.548376 3.499530 3.434279 39 H 10.458430 4.277047 4.511725 4.671527 3.439448 40 H 13.925405 4.518386 6.127528 4.698694 6.488562 41 H 12.943049 5.762691 6.580692 6.223674 5.501814 42 H 11.942004 4.683712 3.643012 2.539146 6.703820 43 H 6.625249 5.171888 4.617362 5.172906 5.919773 44 H 11.413890 6.866891 4.775142 5.184956 7.118380 45 H 4.588771 6.832748 5.972468 6.974409 6.619821 46 H 4.605526 5.574609 4.396570 5.879893 3.792296 47 H 2.671226 8.955806 7.747462 9.034547 8.115545 48 H 2.672554 8.056062 6.631138 8.241791 6.046524 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052544 4.605692 2.415216 0.000000 40 H 5.022578 6.229379 5.996730 4.954909 0.000000 41 H 4.444073 6.216194 4.751087 2.506494 4.295010 42 H 6.219123 6.998029 4.581577 5.354632 4.198493 43 H 6.846020 5.664845 6.588538 8.267692 9.343632 44 H 7.141380 8.294931 3.774563 4.628937 6.596037 45 H 7.947511 6.666719 7.464451 9.247002 11.185451 46 H 5.505027 4.936382 4.298991 5.911037 9.446099 47 H 9.679188 8.465192 8.829134 10.685880 13.288405 48 H 7.813039 7.194301 6.398691 7.991245 11.882545 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425423 7.478783 0.000000 44 H 5.536358 4.164859 9.324063 0.000000 45 H 11.601789 9.278576 2.277360 10.372147 0.000000 46 H 8.396538 7.964844 4.766842 7.606814 4.292403 47 H 13.148097 11.227575 4.714401 11.628709 2.464817 48 H 10.444484 10.192756 6.321582 9.266610 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890448 0.0620366 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959280158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000096 -0.000002762 -0.000001593 2 9 -0.000000019 -0.000002266 -0.000000940 3 9 0.000000243 0.000001143 -0.000001352 4 8 0.000000116 0.000001392 0.000000524 5 7 -0.000000161 -0.000000778 0.000002394 6 7 0.000000067 -0.000000294 -0.000001292 7 7 -0.000000448 -0.000000103 0.000002602 8 7 -0.000000590 -0.000001703 0.000003793 9 7 0.000000070 0.000002535 0.000001528 10 6 -0.000000001 0.000000004 -0.000000294 11 6 0.000000101 -0.000000490 -0.000001797 12 6 -0.000000154 -0.000001405 0.000001040 13 6 0.000000213 0.000000434 -0.000000521 14 6 0.000000211 0.000001070 -0.000002767 15 6 -0.000000167 -0.000000991 -0.000001263 16 6 -0.000000032 -0.000000865 -0.000001038 17 6 0.000000043 0.000001799 -0.000000328 18 6 0.000000053 -0.000000999 -0.000000654 19 6 -0.000000013 -0.000000592 -0.000001216 20 6 0.000000169 0.000002064 -0.000000563 21 6 -0.000000281 -0.000001644 0.000003106 22 6 -0.000000172 -0.000002687 -0.000001055 23 6 0.000000048 0.000000919 -0.000001256 24 6 0.000000040 -0.000000290 -0.000000335 25 6 0.000000280 0.000000534 0.000004350 26 6 -0.000000015 -0.000001059 -0.000000281 27 6 0.000000073 0.000001198 0.000000193 28 6 0.000000098 -0.000000256 -0.000000074 29 6 0.000000206 0.000001980 0.000000660 30 6 0.000000023 0.000001151 0.000000730 31 6 -0.000000143 0.000001899 0.000001183 32 1 0.000000062 -0.000001332 -0.000002240 33 1 -0.000000178 -0.000001257 0.000001361 34 1 -0.000000129 -0.000002422 0.000000555 35 1 0.000000210 0.000001871 -0.000002252 36 1 0.000000247 0.000001435 -0.000003011 37 1 0.000000272 0.000000635 -0.000003846 38 1 -0.000000020 0.000001487 0.000001414 39 1 0.000000066 0.000002674 -0.000000012 40 1 0.000000004 -0.000001532 -0.000001597 41 1 0.000000201 0.000003219 -0.000000494 42 1 -0.000000197 -0.000002932 0.000002201 43 1 -0.000000123 -0.000003521 -0.000001045 44 1 -0.000000266 0.000000938 0.000004886 45 1 -0.000000087 -0.000002198 -0.000000810 46 1 0.000000005 0.000001811 0.000000228 47 1 -0.000000102 -0.000000910 0.000000048 48 1 0.000000081 0.000003096 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001449 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 0.000000079 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= 2.59D-11 DEPred=-2.06D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00208 0.00327 0.00445 0.00635 0.00764 Eigenvalues --- 0.00904 0.01070 0.01346 0.01448 0.01515 Eigenvalues --- 0.01640 0.01828 0.01926 0.02097 0.02116 Eigenvalues --- 0.02150 0.02156 0.02183 0.02189 0.02195 Eigenvalues --- 0.02209 0.02214 0.02220 0.02230 0.02239 Eigenvalues --- 0.02265 0.02274 0.02281 0.02303 0.02457 Eigenvalues --- 0.02499 0.02562 0.02800 0.02821 0.04030 Eigenvalues --- 0.04666 0.04887 0.05222 0.05388 0.05546 Eigenvalues --- 0.05651 0.05776 0.05946 0.06639 0.06728 Eigenvalues --- 0.07468 0.08337 0.08446 0.09294 0.12685 Eigenvalues --- 0.14717 0.15550 0.15945 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16006 0.16009 Eigenvalues --- 0.16063 0.16068 0.16229 0.16657 0.17152 Eigenvalues --- 0.17645 0.19640 0.20902 0.21966 0.22309 Eigenvalues --- 0.22626 0.23114 0.23478 0.24077 0.24151 Eigenvalues --- 0.24326 0.24605 0.24921 0.25005 0.25113 Eigenvalues --- 0.25569 0.25850 0.25929 0.26275 0.27607 Eigenvalues --- 0.28546 0.28754 0.29424 0.30273 0.31625 Eigenvalues --- 0.32722 0.33438 0.34105 0.34307 0.34513 Eigenvalues --- 0.34542 0.34580 0.34670 0.34951 0.35233 Eigenvalues --- 0.35456 0.35481 0.35530 0.35600 0.35617 Eigenvalues --- 0.35694 0.35833 0.35947 0.36142 0.36333 Eigenvalues --- 0.37635 0.39873 0.41215 0.42012 0.42798 Eigenvalues --- 0.43185 0.44055 0.44804 0.45833 0.46400 Eigenvalues --- 0.46647 0.46828 0.47485 0.47526 0.47809 Eigenvalues --- 0.48076 0.49533 0.49961 0.51617 0.52748 Eigenvalues --- 0.52972 0.53874 0.56304 0.56740 0.61703 Eigenvalues --- 0.64597 0.69687 1.30431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.20524606D-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= 2.07981525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 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-1.02241 D11 1.05204 0.00000 0.00000 0.00002 0.00002 1.05207 D12 3.12375 0.00000 0.00000 0.00002 0.00002 3.12378 D13 1.96213 0.00000 0.00000 0.00004 0.00004 1.96217 D14 -2.24658 0.00000 0.00000 0.00003 0.00003 -2.24654 D15 -0.17487 0.00000 0.00000 0.00003 0.00003 -0.17483 D16 -0.02136 0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D18 -3.01893 0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12768 0.00000 0.00000 -0.00001 -0.00001 0.12766 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00001 -0.00001 0.01693 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D29 3.13990 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0.00000 0.00001 0.00001 1.26081 D48 -3.03430 0.00000 0.00000 0.00001 0.00001 -3.03430 D49 0.11120 0.00000 0.00000 0.00001 0.00001 0.11121 D50 1.19180 -0.00000 0.00000 0.00001 0.00001 1.19181 D51 -1.94588 0.00000 0.00000 0.00001 0.00001 -1.94587 D52 -0.92687 0.00000 0.00000 0.00001 0.00001 -0.92686 D53 2.21864 0.00000 0.00000 0.00001 0.00001 2.21865 D54 1.11030 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86291 -0.00000 0.00000 -0.00002 -0.00002 1.86289 D64 -1.27581 -0.00000 0.00000 -0.00002 -0.00002 -1.27583 D65 -2.26157 -0.00000 0.00000 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3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 -0.00002 -0.00002 -2.95250 D90 0.18954 -0.00000 0.00000 -0.00002 -0.00002 0.18953 D91 0.19919 -0.00000 0.00000 -0.00002 -0.00002 0.19917 D92 -2.94197 -0.00000 0.00000 -0.00002 -0.00002 -2.94199 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.195672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575269 2.611106 2 9 0 -3.549017 -0.892811 1.752680 3 9 0 -6.948400 -0.977054 -1.461338 4 8 0 -0.786726 0.285442 -1.240536 5 7 0 -2.176586 2.001763 0.771962 6 7 0 1.562168 -1.048756 0.241939 7 7 0 -1.970233 2.735655 -0.340507 8 7 0 -3.793249 3.475025 0.761752 9 7 0 8.674554 0.822516 -1.718243 10 6 0 -1.503635 -0.190081 -0.129154 11 6 0 -0.871356 -1.552352 0.278018 12 6 0 -1.367119 0.826953 1.029336 13 6 0 -2.977649 -0.400921 -0.488541 14 6 0 -0.777680 -2.496298 -0.923314 15 6 0 0.491060 -1.368085 0.895000 16 6 0 -3.933644 -0.747342 0.463652 17 6 0 -3.427255 -0.257170 -1.801630 18 6 0 2.658345 -0.942784 1.073572 19 6 0 -5.271762 -0.946250 0.173240 20 6 0 -4.761804 -0.448920 -2.146737 21 6 0 -3.273795 2.445893 1.406160 22 6 0 2.401162 -1.189158 2.394510 23 6 0 -5.660467 -0.789937 -1.148820 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963064 3.608054 -0.300659 26 6 0 5.147293 -0.667888 1.228111 27 6 0 4.015787 -0.122149 -0.835251 28 6 0 6.361368 -0.307418 0.665620 29 6 0 5.226198 0.239242 -1.407637 30 6 0 6.402994 0.149076 -0.656884 31 6 0 7.661399 0.522213 -1.245566 32 1 0 -1.530175 -1.985187 1.038814 33 1 0 -0.318859 1.128066 1.100275 34 1 0 -1.690826 0.404716 1.980777 35 1 0 -0.106671 -2.071751 -1.670566 36 1 0 -1.762966 -2.646158 -1.370754 37 1 0 -0.385886 -3.465402 -0.607134 38 1 0 -1.007195 1.226957 -1.351386 39 1 0 -2.700787 0.002997 -2.562555 40 1 0 -5.980663 -1.210162 0.947686 41 1 0 -5.109332 -0.338311 -3.166652 42 1 0 -3.640971 1.995476 2.317900 43 1 0 3.078619 -1.157035 3.234634 44 1 0 -3.084696 4.365031 -1.061719 45 1 0 5.127619 -1.037392 2.247914 46 1 0 3.095216 -0.057326 -1.403597 47 1 0 7.278738 -0.382190 1.238598 48 1 0 5.267645 0.592286 -2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542651 4.240033 6.293559 0.000000 5 N 4.969729 3.350214 6.052370 2.987912 0.000000 6 N 2.561670 5.332061 8.679635 3.081416 4.854367 7 N 5.886813 4.476579 6.310516 2.866058 1.348616 8 N 7.035473 4.485486 5.892208 4.818899 2.187283 9 N 9.349406 12.822065 15.728355 9.488544 11.195490 10 C 3.804278 2.866831 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347188 2.385510 3.818290 12 C 3.566907 2.870801 6.372488 2.404664 1.449709 13 C 4.982551 2.364634 4.128575 2.415934 2.829039 14 C 3.956150 4.172820 6.377724 2.799784 5.006341 15 C 1.746748 4.157369 7.813501 2.987876 4.299691 16 C 5.211775 1.353032 3.584286 3.724781 3.277176 17 C 6.212553 3.612753 3.610054 2.753480 3.645590 18 C 2.536694 6.244599 9.935617 4.328065 5.669028 19 C 6.519911 2.337806 2.341775 4.861211 4.316174 20 C 7.362216 4.107718 2.351574 4.142672 4.605215 21 C 5.809615 3.367903 5.782892 4.225881 1.342880 22 C 1.716806 5.992028 10.115675 5.054764 5.811232 23 C 7.466642 3.589918 1.338451 4.991814 4.860084 24 C 3.983416 7.622749 11.090075 5.126014 6.663017 25 C 7.005414 4.981700 6.184926 4.081613 2.085482 26 C 4.705202 8.715020 12.394939 6.497356 7.808606 27 C 4.970298 8.032283 11.015273 4.836788 6.740892 28 C 6.079880 9.986997 13.495269 7.421601 8.845354 29 C 6.288641 9.395400 12.235322 6.015422 7.915702 30 C 6.759824 10.292427 13.422930 7.214660 8.892876 31 C 8.194243 11.690389 14.688111 8.451443 10.151130 32 H 2.793711 2.403874 6.051798 3.302107 4.047817 33 H 3.273674 3.865682 7.412436 2.531465 2.079011 34 H 3.199740 2.277823 6.434247 3.347907 2.061009 35 H 4.393195 4.995824 6.931912 2.490734 5.181120 36 H 4.824828 4.002504 5.448195 3.092617 5.134732 37 H 3.899069 4.710875 7.070229 3.825010 5.915945 38 H 5.158969 4.537566 6.337798 0.973316 2.544879 39 H 6.411970 4.488120 4.496153 2.343318 3.922863 40 H 6.935425 2.581013 2.606578 5.831134 4.981801 41 H 8.315981 5.190557 2.588100 4.773249 5.439634 42 H 5.661299 2.944510 5.835895 4.871694 2.129410 43 H 2.453881 6.796437 11.073647 6.086771 6.607567 44 H 7.963895 5.981751 6.604981 4.685690 3.126033 45 H 4.432966 8.691960 12.632990 6.992757 8.047752 46 H 4.894654 7.403104 10.085804 3.900455 6.063398 47 H 6.784590 10.851971 14.493273 8.464251 9.762384 48 H 7.113975 9.871697 12.354624 6.178114 8.226082 6 7 8 9 10 6 N 0.000000 7 N 5.209498 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611177 10.902741 12.985851 0.000000 10 C 3.205337 2.970238 4.412375 10.351140 0.000000 11 C 2.485347 4.469576 5.834894 10.037403 1.556069 12 C 3.566371 2.425563 3.601388 10.410784 1.547609 13 C 4.643623 3.297712 4.153480 11.780612 1.531774 14 C 2.987990 5.397701 6.898537 10.049436 2.544865 15 C 1.294501 4.942178 6.467517 8.865515 2.532862 16 C 5.508535 4.078348 4.235205 12.891540 2.562597 17 C 5.449508 3.635216 4.542484 12.150164 2.549900 18 C 1.380016 6.079002 7.825429 6.863330 4.397179 19 C 6.835044 4.971966 4.698938 14.184709 3.855128 20 C 6.786620 4.604004 4.979433 13.503181 3.841003 21 C 6.079024 2.198654 1.320684 12.456336 3.526899 22 C 2.314560 6.480245 7.924092 7.766404 4.755468 23 C 7.359868 5.167300 5.032563 14.436658 4.321898 24 C 2.458057 6.843478 8.752889 5.388561 5.513382 25 C 6.515982 1.322263 1.354851 12.050018 4.072490 26 C 3.737742 8.043871 9.864813 4.831550 6.804801 27 C 2.835346 6.651635 8.744777 4.834892 5.564818 28 C 4.874567 8.926823 10.836622 3.508616 7.905928 29 C 4.219615 7.691519 9.824814 3.511104 6.863635 30 C 5.067176 8.769345 10.818403 2.596150 7.931475 31 C 6.471571 9.924052 11.998225 1.157623 9.260215 32 H 3.327837 4.937866 5.917110 10.937141 2.141789 33 H 3.002259 2.717947 4.206448 9.429682 2.157012 34 H 3.964607 3.301470 3.915739 11.013556 2.200144 35 H 2.736644 5.324760 7.090399 9.246025 2.805021 36 H 4.026039 5.483454 6.792533 11.004285 2.764260 37 H 3.218077 6.405806 7.851974 10.085256 3.493645 38 H 3.784069 2.055600 4.157074 9.697135 1.936052 39 H 5.210006 3.597030 4.929449 11.436034 2.718803 40 H 7.577495 5.771694 5.174005 15.033774 4.716347 41 H 7.525433 5.224011 5.630805 13.908304 4.716928 42 H 6.375706 3.225888 2.152638 13.013011 3.915730 43 H 3.356720 7.309280 8.648335 7.730725 5.766032 44 H 7.252721 2.101676 2.149233 12.298797 4.911056 45 H 4.091027 8.444839 10.107051 5.636525 7.095204 46 H 2.457836 5.881299 8.038482 5.657044 4.774019 47 H 5.840959 9.887264 11.734325 3.484614 8.890316 48 H 4.855245 7.832953 10.030448 3.488475 7.194812 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519896 2.530896 0.000000 14 C 1.530689 3.899267 3.069120 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865570 4.488807 17 C 3.540488 3.665222 1.395354 3.578461 4.884582 18 C 3.669232 4.397532 5.873520 4.266992 2.215828 19 C 4.443187 4.373029 2.449141 4.878714 5.823143 20 C 4.715145 4.820703 2.436212 4.643465 6.139186 21 C 4.798998 2.529502 3.432484 6.006854 5.383479 22 C 3.914182 4.486463 6.153448 4.777197 2.434962 23 C 5.054971 5.078537 2.790128 5.177270 6.507898 24 C 4.935174 5.536402 7.009765 5.305168 3.583005 25 C 5.598205 3.471375 4.013402 6.513579 6.174344 26 C 6.157036 6.686676 8.308601 6.563309 4.720355 27 C 5.212391 5.775219 7.007572 5.349922 4.119445 28 C 7.349312 7.819757 9.410530 7.634259 5.969769 29 C 6.575059 7.053798 8.279955 6.615459 5.505195 30 C 7.528948 7.979819 9.398260 7.657092 6.297705 31 C 8.912521 9.315695 10.705821 8.968462 7.718096 32 H 1.095536 2.816880 2.633989 2.162737 2.118227 33 H 2.857621 1.092954 3.454172 4.176295 2.632275 34 H 2.720484 1.090097 2.898706 4.205171 3.013695 35 H 2.156734 4.157004 3.525815 1.090357 2.726638 36 H 2.170214 4.240239 2.700896 1.092451 3.442055 37 H 2.163085 4.697357 4.015264 1.092078 2.724734 38 H 3.224588 2.440775 2.697624 3.754803 3.745031 39 H 3.719514 3.919088 2.131040 3.554142 4.901269 40 H 5.164355 5.043936 3.425742 5.676779 6.473864 41 H 5.594648 5.741803 3.423487 5.334105 6.994414 42 H 4.941556 2.862909 3.749511 6.235378 5.514695 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458265 4.454276 4.801488 7.240118 7.034443 45 H 6.335090 6.866028 8.578383 6.859858 4.841220 46 H 4.560332 5.158832 6.151022 4.602019 3.712582 47 H 8.289513 8.732506 10.400809 8.605184 6.867505 48 H 7.044919 7.487045 8.529260 6.954234 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394183 4.197621 6.839886 4.125360 4.818422 22 C 6.637258 7.242006 1.368108 7.991671 8.513458 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897047 7.742091 1.474970 9.246087 9.113564 25 C 4.527215 4.172331 7.361988 5.127997 4.806507 26 C 9.113404 9.103346 2.508848 10.476018 10.470328 27 C 8.079076 7.506730 2.481874 9.378420 8.881041 28 C 10.306386 10.094899 3.779219 11.661057 11.474072 29 C 9.400945 8.676630 3.761311 10.682309 10.038925 30 C 10.435768 9.905013 4.267204 11.755372 11.279627 31 C 11.788902 11.129910 5.705714 13.093358 12.493646 32 H 2.764008 3.827934 4.316423 3.978452 4.790750 33 H 4.121785 4.472366 3.626689 5.449167 5.724485 34 H 2.942642 4.214248 4.642635 4.232659 5.214976 35 H 4.577627 3.786313 4.055881 5.598619 4.952836 36 H 3.417950 2.943259 5.331435 4.193477 3.797767 37 H 4.595761 4.579246 4.296011 5.552197 5.533372 38 H 3.969424 2.874378 4.901467 5.023330 4.187868 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323695 4.700066 7.061381 3.989085 5.211941 43 H 7.551028 8.276479 2.211950 8.896371 9.535870 44 H 5.402206 4.693566 8.106472 5.875209 5.211917 45 H 9.239816 9.497022 2.735936 10.604701 10.837894 46 H 7.305314 6.537660 2.666695 8.560544 7.901795 47 H 11.245061 11.130000 4.657202 12.608259 12.507582 48 H 9.738737 8.759007 4.631821 10.965096 10.087384 21 22 23 24 25 21 C 0.000000 22 C 6.811430 0.000000 23 C 4.763898 8.815012 0.000000 24 C 7.894097 2.538501 9.762659 0.000000 25 C 2.088158 7.684537 5.228546 8.128362 0.000000 26 C 8.980093 3.028770 11.066724 1.400548 9.295091 27 C 8.047160 3.765220 9.704337 1.400290 7.931239 28 C 10.048159 4.410188 12.167561 2.421230 10.159215 29 C 9.221532 4.947472 10.938266 2.420435 8.924029 30 C 10.157350 5.207354 12.109948 2.792413 9.990718 31 C 11.415370 6.621860 13.386680 4.230940 11.103804 32 H 4.775943 4.234027 4.824280 5.696455 5.927201 33 H 3.249905 3.800406 6.104911 4.647126 3.886487 34 H 2.646202 4.410893 5.194192 5.927459 4.133391 35 H 6.317122 4.857267 5.723628 4.842779 6.503523 36 H 5.993566 5.800003 4.322652 6.365260 6.457593 37 H 6.880173 4.686021 5.939086 5.334313 7.534557 38 H 3.771916 5.611261 5.075612 5.596482 3.255622 39 H 4.695400 7.212740 3.374476 7.350507 4.263965 40 H 4.572097 8.505806 2.162048 9.972983 5.820608 41 H 5.659646 9.383922 2.139944 9.782491 5.328619 42 H 1.081186 6.830457 4.884162 8.231078 3.149098 43 H 7.528451 1.079716 9.783714 2.942530 8.467957 44 H 3.131976 8.537516 5.763321 8.743923 1.080287 45 H 9.133761 2.734609 11.312905 2.160692 9.671325 46 H 7.397644 4.023478 8.789972 2.144554 7.166186 47 H 10.926211 5.077211 13.163930 3.406425 11.098912 48 H 9.545856 5.889419 11.089664 3.405707 9.021194 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755051 4.909018 6.846530 6.150389 7.016362 34 H 6.962532 6.385376 8.189908 7.704151 8.516603 35 H 6.162572 4.636093 7.099730 5.818016 6.952364 36 H 7.643254 6.328615 8.696052 7.561436 8.660592 37 H 6.466087 5.532097 7.557658 6.772051 7.691282 38 H 6.937000 5.226550 7.792197 6.311412 7.520309 39 H 8.741373 6.936253 9.624974 8.014159 9.302245 40 H 11.144690 10.212328 12.378216 11.543052 12.560937 41 H 11.163374 9.420719 12.093974 10.500041 11.792799 42 H 9.247418 8.547084 10.396160 9.777048 10.636717 43 H 2.923151 4.302701 4.254189 5.302109 5.282168 44 H 9.916615 8.402555 10.679120 9.285082 10.390112 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339937 3.341168 0.000000 34 H 9.893796 2.573856 1.783483 0.000000 35 H 8.200743 3.061797 4.238091 4.687722 0.000000 36 H 9.943486 2.509401 4.736686 4.532746 1.778523 37 H 9.003747 2.491903 4.900988 4.835076 1.775137 38 H 8.697837 4.037875 2.548378 3.499535 3.434282 39 H 10.458439 4.277040 4.511728 4.671538 3.439428 40 H 13.925420 4.518386 6.127529 4.698703 6.488556 41 H 12.943053 5.762682 6.580695 6.223688 5.501791 42 H 11.942042 4.683717 3.642998 2.539141 6.703840 43 H 6.625250 5.171889 4.617361 5.172893 5.919777 44 H 11.414009 6.866880 4.775146 5.184955 7.118391 45 H 4.588770 6.832748 5.972470 6.974398 6.619832 46 H 4.605526 5.574608 4.396639 5.879938 3.792263 47 H 2.671226 8.955805 7.747482 9.034551 8.115548 48 H 2.672554 8.056061 6.631206 8.241838 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791468 0.000000 39 H 3.052526 4.605673 2.415215 0.000000 40 H 5.022570 6.229374 5.996721 4.954909 0.000000 41 H 4.444048 6.216170 4.751082 2.506493 4.295010 42 H 6.219151 6.998042 4.581600 5.354695 4.198543 43 H 6.846023 5.664850 6.588541 8.267684 9.343637 44 H 7.141375 8.294932 3.774577 4.628956 6.595991 45 H 7.947518 6.666728 7.464461 9.246998 11.185453 46 H 5.505003 4.936335 4.299055 5.911047 9.446117 47 H 9.679188 8.465186 8.829159 10.685881 13.288411 48 H 7.813015 7.194254 6.398757 7.991259 11.882566 41 42 43 44 45 41 H 0.000000 42 H 6.138644 0.000000 43 H 10.425416 7.478744 0.000000 44 H 5.536363 4.164859 9.324072 0.000000 45 H 11.601784 9.278543 2.277351 10.372172 0.000000 46 H 8.396541 7.964907 4.766846 7.606933 4.292404 47 H 13.148096 11.227565 4.714397 11.628772 2.464817 48 H 10.444491 10.192826 6.321585 9.266758 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5948126330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000058 -0.000003214 -0.000001635 2 9 -0.000000134 -0.000002284 -0.000001268 3 9 0.000000044 0.000001194 -0.000001384 4 8 -0.000000038 0.000001307 0.000000375 5 7 0.000000030 -0.000001336 0.000002286 6 7 0.000000190 -0.000000192 -0.000001091 7 7 0.000000145 0.000000733 0.000003790 8 7 -0.000000117 -0.000000619 0.000003953 9 7 0.000000159 0.000002611 0.000001506 10 6 -0.000000122 0.000000053 -0.000000033 11 6 0.000000105 -0.000000441 -0.000001669 12 6 -0.000000267 -0.000001273 0.000000891 13 6 0.000000042 0.000000372 -0.000000432 14 6 0.000000302 0.000001039 -0.000002685 15 6 -0.000000031 -0.000000932 -0.000001392 16 6 -0.000000038 -0.000000778 -0.000000878 17 6 0.000000242 0.000001784 -0.000000207 18 6 0.000000027 -0.000001169 -0.000000900 19 6 0.000000215 -0.000000589 -0.000001175 20 6 0.000000063 0.000002120 -0.000000681 21 6 -0.000000341 -0.000002063 0.000002461 22 6 -0.000000096 -0.000002425 -0.000001131 23 6 0.000000168 0.000000821 -0.000000999 24 6 -0.000000134 -0.000000262 -0.000000440 25 6 -0.000000865 -0.000000340 0.000003626 26 6 -0.000000163 -0.000001129 -0.000000318 27 6 -0.000000002 0.000001094 0.000000466 28 6 0.000000150 -0.000000295 0.000000005 29 6 0.000000091 0.000002026 0.000000655 30 6 0.000000072 0.000001154 0.000000731 31 6 -0.000000161 0.000001910 0.000001139 32 1 0.000000111 -0.000001368 -0.000002284 33 1 -0.000000152 -0.000001351 0.000001391 34 1 -0.000000079 -0.000002370 0.000000421 35 1 0.000000233 0.000001877 -0.000002271 36 1 0.000000274 0.000001436 -0.000002971 37 1 0.000000282 0.000000651 -0.000003866 38 1 -0.000000044 0.000001391 0.000001489 39 1 0.000000179 0.000002747 -0.000000076 40 1 0.000000017 -0.000001512 -0.000001628 41 1 0.000000174 0.000003262 -0.000000563 42 1 -0.000000275 -0.000002980 0.000002246 43 1 -0.000000157 -0.000003466 -0.000001027 44 1 -0.000000200 0.000000997 0.000004998 45 1 -0.000000051 -0.000002225 -0.000000850 46 1 0.000000067 0.000001816 0.000000250 47 1 -0.000000059 -0.000000922 0.000000043 48 1 0.000000089 0.000003141 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000095 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= 5.37D-11 DEPred=-3.20D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00282 0.00309 0.00385 0.00613 0.00770 Eigenvalues --- 0.00897 0.01072 0.01342 0.01453 0.01507 Eigenvalues --- 0.01631 0.01825 0.01928 0.02097 0.02114 Eigenvalues --- 0.02150 0.02157 0.02182 0.02190 0.02198 Eigenvalues --- 0.02209 0.02212 0.02221 0.02232 0.02240 Eigenvalues --- 0.02260 0.02274 0.02281 0.02303 0.02451 Eigenvalues --- 0.02498 0.02599 0.02806 0.02856 0.04053 Eigenvalues --- 0.04652 0.04888 0.05236 0.05411 0.05553 Eigenvalues --- 0.05651 0.05775 0.05949 0.06600 0.06789 Eigenvalues --- 0.07472 0.08334 0.08432 0.09293 0.12677 Eigenvalues --- 0.14714 0.15525 0.15938 0.15997 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16061 0.16068 0.16257 0.16647 0.17129 Eigenvalues --- 0.17650 0.19774 0.20945 0.21964 0.22302 Eigenvalues --- 0.22628 0.23064 0.23492 0.24079 0.24125 Eigenvalues --- 0.24380 0.24705 0.24920 0.25010 0.25122 Eigenvalues --- 0.25572 0.25870 0.25948 0.26263 0.27623 Eigenvalues --- 0.28646 0.28737 0.29419 0.30310 0.31628 Eigenvalues --- 0.32690 0.33351 0.34078 0.34314 0.34511 Eigenvalues --- 0.34558 0.34579 0.34731 0.34956 0.35238 Eigenvalues --- 0.35460 0.35481 0.35531 0.35615 0.35631 Eigenvalues --- 0.35692 0.35819 0.35947 0.36138 0.36317 Eigenvalues --- 0.37585 0.39856 0.41211 0.42009 0.42813 Eigenvalues --- 0.43168 0.44044 0.44769 0.45829 0.46417 Eigenvalues --- 0.46642 0.46842 0.47471 0.47514 0.47821 Eigenvalues --- 0.48073 0.49542 0.49968 0.51553 0.52760 Eigenvalues --- 0.53074 0.53832 0.56141 0.56722 0.61712 Eigenvalues --- 0.64492 0.69381 1.30435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.62162150D-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= 2.81905678D-03 Quartic linear search produced a step of -0.83491. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 -0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 -0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 A49 2.11552 0.00000 -0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 -0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 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0.00001 1.86290 D64 -1.27583 0.00000 0.00002 -0.00001 0.00001 -1.27582 D65 -2.26159 0.00000 0.00002 -0.00001 0.00001 -2.26158 D66 0.88288 0.00000 0.00002 -0.00001 0.00001 0.88289 D67 -0.17225 0.00000 0.00002 -0.00001 0.00001 -0.17225 D68 2.97221 -0.00000 0.00002 -0.00001 0.00001 2.97222 D69 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D70 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 -0.00000 -0.00000 0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 -0.00000 -0.00000 0.00000 -0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 0.00000 -0.00000 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3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 -0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.186127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575285 2.611109 2 9 0 -3.549008 -0.892817 1.752690 3 9 0 -6.948409 -0.977035 -1.461309 4 8 0 -0.786727 0.285423 -1.240542 5 7 0 -2.176567 2.001766 0.771945 6 7 0 1.562166 -1.048761 0.241943 7 7 0 -1.970191 2.735661 -0.340518 8 7 0 -3.793249 3.475007 0.761688 9 7 0 8.674543 0.822550 -1.718234 10 6 0 -1.503633 -0.190090 -0.129154 11 6 0 -0.871357 -1.552361 0.278024 12 6 0 -1.367109 0.826952 1.029328 13 6 0 -2.977650 -0.400925 -0.488533 14 6 0 -0.777683 -2.496311 -0.923305 15 6 0 0.491059 -1.368094 0.895004 16 6 0 -3.933641 -0.747344 0.463664 17 6 0 -3.427263 -0.257166 -1.801618 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271761 -0.946244 0.173260 20 6 0 -4.761815 -0.448908 -2.146719 21 6 0 -3.273802 2.445881 1.406110 22 6 0 2.401163 -1.189169 2.394513 23 6 0 -5.660473 -0.789925 -1.148798 24 6 0 3.961479 -0.574990 0.488684 25 6 0 -2.963034 3.608047 -0.300699 26 6 0 5.147296 -0.667926 1.228099 27 6 0 4.015775 -0.122100 -0.835232 28 6 0 6.361369 -0.307447 0.665610 29 6 0 5.226183 0.239300 -1.407616 30 6 0 6.402986 0.149096 -0.656877 31 6 0 7.661389 0.522241 -1.245558 32 1 0 -1.530177 -1.985192 1.038821 33 1 0 -0.318847 1.128057 1.100265 34 1 0 -1.690817 0.404724 1.980774 35 1 0 -0.106671 -2.071770 -1.670557 36 1 0 -1.762970 -2.646167 -1.370746 37 1 0 -0.385895 -3.465416 -0.607121 38 1 0 -1.007180 1.226942 -1.351389 39 1 0 -2.700798 0.003000 -2.562547 40 1 0 -5.980660 -1.210155 0.947708 41 1 0 -5.109348 -0.338293 -3.166631 42 1 0 -3.640998 1.995459 2.317839 43 1 0 3.078621 -1.157044 3.234635 44 1 0 -3.084653 4.365023 -1.061761 45 1 0 5.127627 -1.037470 2.247888 46 1 0 3.095198 -0.057248 -1.403567 47 1 0 7.278744 -0.382250 1.238576 48 1 0 5.267624 0.592381 -2.431944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542659 4.240034 6.293558 0.000000 5 N 4.969740 3.350233 6.052368 2.987908 0.000000 6 N 2.561670 5.332051 8.679637 3.081413 4.854352 7 N 5.886818 4.476609 6.310542 2.866059 1.348617 8 N 7.035491 4.485491 5.892150 4.818874 2.187283 9 N 9.349405 12.822051 15.728356 9.488537 11.195452 10 C 3.804283 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127211 6.347192 2.385510 3.818291 12 C 3.566917 2.870809 6.372485 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172815 6.377735 2.799780 5.006340 15 C 1.746747 4.157361 7.813503 2.987878 4.299689 16 C 5.211773 1.353032 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610054 2.753478 3.645579 18 C 2.536693 6.244589 9.935617 4.328066 5.669016 19 C 6.519908 2.337806 2.341775 4.861211 4.316180 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809635 3.367901 5.782835 4.225859 1.342880 22 C 1.716806 5.992019 10.115674 5.054769 5.811230 23 C 7.466643 3.589918 1.338451 4.991813 4.860082 24 C 3.983416 7.622738 11.090075 5.126012 6.662996 25 C 7.005424 4.981721 6.184918 4.081598 2.085482 26 C 4.705202 8.715014 12.394940 6.497361 7.808604 27 C 4.970296 8.032265 11.015272 4.836773 6.740840 28 C 6.079880 9.986990 13.495270 7.421603 8.845344 29 C 6.288640 9.395382 12.235320 6.015408 7.915648 30 C 6.759823 10.292413 13.422929 7.214653 8.892842 31 C 8.194242 11.690375 14.688110 8.451436 10.151093 32 H 2.793710 2.403866 6.051799 3.302107 4.047823 33 H 3.273684 3.865686 7.412434 2.531466 2.079010 34 H 3.199752 2.277829 6.434241 3.347908 2.061010 35 H 4.393190 4.995822 6.931927 2.490733 5.181118 36 H 4.824826 4.002502 5.448209 3.092608 5.134732 37 H 3.899063 4.710866 7.070238 3.825008 5.915945 38 H 5.158970 4.537574 6.337808 0.973316 2.544871 39 H 6.411978 4.488120 4.496153 2.343315 3.922846 40 H 6.935420 2.581014 2.606577 5.831135 4.981812 41 H 8.315987 5.190557 2.588100 4.773247 5.439620 42 H 5.661324 2.944485 5.835808 4.871670 2.129410 43 H 2.453882 6.796428 11.073645 6.086776 6.607565 44 H 7.963903 5.981776 6.604986 4.685676 3.126034 45 H 4.432967 8.691958 12.632990 6.992766 8.047771 46 H 4.894651 7.403081 10.085802 3.900429 6.063324 47 H 6.784591 10.851967 14.493275 8.464256 9.762386 48 H 7.113973 9.871675 12.354621 6.178093 8.226011 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611177 10.902682 12.985815 0.000000 10 C 3.205332 2.970247 4.412355 10.351130 0.000000 11 C 2.485347 4.469581 5.834879 10.037403 1.556069 12 C 3.566360 2.425563 3.601387 10.410759 1.547609 13 C 4.643621 3.297734 4.153445 11.780605 1.531774 14 C 2.987993 5.397707 6.898513 10.049445 2.544865 15 C 1.294501 4.942173 6.467511 8.865515 2.532862 16 C 5.508531 4.078378 4.235184 12.891531 2.562598 17 C 5.449511 3.635229 4.542423 12.150163 2.549900 18 C 1.380016 6.078979 7.825423 6.863330 4.397176 19 C 6.835041 4.971997 4.698905 14.184703 3.855128 20 C 6.786624 4.604020 4.979363 13.503182 3.841003 21 C 6.079012 2.198655 1.320684 12.456311 3.526879 22 C 2.314560 6.480233 7.924102 7.766402 4.755469 23 C 7.359869 5.167325 5.032507 14.436656 4.321898 24 C 2.458056 6.843442 8.752875 5.388561 5.513376 25 C 6.515961 1.322263 1.354851 12.049963 4.072483 26 C 3.737739 8.043854 9.864826 4.831550 6.804801 27 C 2.835348 6.651566 8.744724 4.834892 5.564802 28 C 4.874565 8.926796 10.836626 3.508615 7.905926 29 C 4.219617 7.691445 9.824757 3.511104 6.863619 30 C 5.067176 8.769293 10.818375 2.596150 7.931466 31 C 6.471571 9.923994 11.998192 1.157623 9.260205 32 H 3.327837 4.937878 5.917100 10.937142 2.141790 33 H 3.002243 2.717937 4.206457 9.429652 2.157012 34 H 3.964600 3.301471 3.915741 11.013535 2.200145 35 H 2.736644 5.324763 7.090375 9.246031 2.805022 36 H 4.026041 5.483464 6.792502 11.004292 2.764258 37 H 3.218085 6.405811 7.851954 10.085275 3.493645 38 H 3.784054 2.055598 4.157051 9.697106 1.936053 39 H 5.210012 3.597031 4.929383 11.436036 2.718803 40 H 7.577491 5.771728 5.173984 15.033766 4.716348 41 H 7.525439 5.224022 5.630725 13.908309 4.716928 42 H 6.375699 3.225888 2.152638 13.013000 3.915703 43 H 3.356720 7.309266 8.648350 7.730722 5.766032 44 H 7.252698 2.101675 2.149233 12.298731 4.911052 45 H 4.091021 8.444844 10.107091 5.636525 7.095209 46 H 2.457842 5.881206 8.038400 5.657045 4.773994 47 H 5.840957 9.887249 11.734346 3.484612 8.890318 48 H 4.855248 7.832859 10.030366 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171766 3.063572 1.393057 3.865571 4.488803 17 C 3.540494 3.665216 1.395353 3.578474 4.884586 18 C 3.669232 4.397523 5.873518 4.266994 2.215827 19 C 4.443187 4.373030 2.449141 4.878719 5.823141 20 C 4.715151 4.820698 2.436212 4.643480 6.139191 21 C 4.798985 2.529501 3.432446 6.006833 5.383476 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177281 6.507899 24 C 4.935173 5.536387 7.009761 5.305172 3.583005 25 C 5.598200 3.471374 4.013396 6.513569 6.174338 26 C 6.157033 6.686676 8.308601 6.563300 4.720353 27 C 5.212393 5.775181 7.007562 5.349942 4.119446 28 C 7.349310 7.819752 9.410528 7.634254 5.969768 29 C 6.575062 7.053760 8.279944 6.615478 5.505196 30 C 7.528948 7.979796 9.398254 7.657099 6.297704 31 C 8.912521 9.315671 10.705814 8.968469 7.718096 32 H 1.095536 2.816884 2.633988 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176292 2.632271 34 H 2.720487 1.090097 2.898704 4.205174 3.013696 35 H 2.156734 4.157003 3.525822 1.090357 2.726636 36 H 2.170214 4.240238 2.700900 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724736 38 H 3.224587 2.440770 2.697632 3.754802 3.745025 39 H 3.719522 3.919081 2.131040 3.554158 4.901276 40 H 5.164354 5.043939 3.425743 5.676782 6.473860 41 H 5.594655 5.741796 3.423487 5.334123 6.994421 42 H 4.941537 2.862908 3.749455 6.235350 5.514694 43 H 4.949763 5.344542 7.149273 5.826936 3.494838 44 H 6.458261 4.454275 4.801489 7.240110 7.034436 45 H 6.335084 6.866043 8.578386 6.859838 4.841216 46 H 4.560337 5.158776 6.151006 4.602053 3.712585 47 H 8.289509 8.732509 10.400810 8.605173 6.867503 48 H 7.044923 7.486996 8.529246 6.954261 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765458 0.000000 19 C 1.383640 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394154 4.197564 6.839884 4.125321 4.818359 22 C 6.637253 7.242009 1.368108 7.991667 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742093 1.474970 9.246082 9.113567 25 C 4.527224 4.172307 7.361971 5.128004 4.806484 26 C 9.113401 9.103350 2.508847 10.476015 10.470332 27 C 8.079064 7.506727 2.481873 9.378411 8.881040 28 C 10.306382 10.094902 3.779219 11.661054 11.474076 29 C 9.400933 8.676627 3.761310 10.682300 10.038925 30 C 10.435759 9.905013 4.267204 11.755365 11.279628 31 C 11.788893 11.129909 5.705713 13.093352 12.493647 32 H 2.764003 3.827938 4.316423 3.978450 4.790754 33 H 4.121787 4.472362 3.626676 5.449167 5.724481 34 H 2.942642 4.214242 4.642628 4.232656 5.214969 35 H 4.577631 3.786330 4.055879 5.598627 4.952855 36 H 3.417953 2.943271 5.331436 4.193484 3.797783 37 H 4.595759 4.579259 4.296017 5.552198 5.533386 38 H 3.969433 2.874385 4.901453 5.023340 4.187876 39 H 3.352740 1.083720 6.544944 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411826 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323639 4.699994 7.061388 3.989014 5.211856 43 H 7.551023 8.276482 2.211949 8.896366 9.535872 44 H 5.402222 4.693550 8.106451 5.875226 5.211903 45 H 9.239817 9.497027 2.735935 10.604701 10.837898 46 H 7.305297 6.537654 2.666694 8.560532 7.901793 47 H 11.245059 11.130005 4.657203 12.608258 12.507586 48 H 9.738721 8.759001 4.631821 10.965085 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763843 8.815011 0.000000 24 C 7.894088 2.538500 9.762659 0.000000 25 C 2.088158 7.684533 5.228538 8.128333 0.000000 26 C 8.980110 3.028772 11.066725 1.400548 9.295086 27 C 8.047115 3.765216 9.704333 1.400289 7.931172 28 C 10.048167 4.410189 12.167561 2.421230 10.159199 29 C 9.221486 4.947469 10.938262 2.420434 8.923957 30 C 10.157330 5.207352 12.109946 2.792413 9.990672 31 C 11.415346 6.621859 13.386678 4.230939 11.103753 32 H 4.775933 4.234027 4.824281 5.696455 5.927201 33 H 3.249917 3.800404 6.104909 4.647105 3.886486 34 H 2.646205 4.410893 5.194186 5.927446 4.133392 35 H 6.317102 4.857264 5.723642 4.842780 6.503510 36 H 5.993538 5.800002 4.322664 6.365263 6.457581 37 H 6.880155 4.686022 5.939094 5.334324 7.534548 38 H 3.771895 5.611254 5.075622 5.596463 3.255607 39 H 4.695342 7.212747 3.374476 7.350511 4.263929 40 H 4.572069 8.505800 2.162048 9.972976 5.820623 41 H 5.659577 9.383927 2.139944 9.782497 5.328586 42 H 1.081186 6.830479 4.884079 8.231079 3.149098 43 H 7.528469 1.079716 9.783712 2.942528 8.467955 44 H 3.131976 8.537509 5.763325 8.743888 1.080287 45 H 9.133802 2.734615 11.312907 2.160692 9.671346 46 H 7.397574 4.023473 8.789966 2.144554 7.166093 47 H 10.926235 5.077214 13.163931 3.406425 11.098912 48 H 9.545789 5.889415 11.089659 3.405707 9.021097 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143351 8.076546 7.522089 8.388423 33 H 5.755051 4.908970 6.846523 6.150343 7.016334 34 H 6.962535 6.385344 8.189905 7.704119 8.516584 35 H 6.162561 4.636112 7.099722 5.818034 6.952368 36 H 7.643246 6.328632 8.696047 7.561451 8.660597 37 H 6.466079 5.532132 7.557657 6.772085 7.691298 38 H 6.936992 5.226510 7.792184 6.311372 7.520283 39 H 8.741380 6.936254 9.624980 8.014159 9.302247 40 H 11.144686 10.212318 12.378212 11.543041 12.560929 41 H 11.163380 9.420723 12.093980 10.500045 11.792804 42 H 9.247446 8.547051 10.396181 9.777015 10.636710 43 H 2.923156 4.302695 4.254191 5.302103 5.282165 44 H 9.916604 8.402480 10.679097 9.284999 10.390056 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339908 3.341170 0.000000 34 H 9.893775 2.573864 1.783483 0.000000 35 H 8.200748 3.061796 4.238085 4.687724 0.000000 36 H 9.943491 2.509401 4.736682 4.532750 1.778523 37 H 9.003765 2.491901 4.900985 4.835080 1.775137 38 H 8.697809 4.037875 2.548369 3.499530 3.434281 39 H 10.458441 4.277045 4.511722 4.671531 3.439449 40 H 13.925412 4.518383 6.127531 4.698703 6.488562 41 H 12.943058 5.762688 6.580690 6.223680 5.501814 42 H 11.942032 4.683699 3.643015 2.539145 6.703814 43 H 6.625247 5.171889 4.617360 5.172893 5.919774 44 H 11.413946 6.866882 4.775143 5.184956 7.118379 45 H 4.588771 6.832742 5.972489 6.974415 6.619809 46 H 4.605526 5.574614 4.396570 5.879891 3.792301 47 H 2.671225 8.955803 7.747486 9.034557 8.115534 48 H 2.672553 8.056065 6.631147 8.241796 6.046524 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791467 0.000000 39 H 3.052539 4.605689 2.415219 0.000000 40 H 5.022576 6.229373 5.996732 4.954909 0.000000 41 H 4.444067 6.216188 4.751089 2.506493 4.295010 42 H 6.219111 6.998017 4.581578 5.354628 4.198481 43 H 6.846023 5.664851 6.588533 8.267690 9.343630 44 H 7.141366 8.294924 3.774564 4.628925 6.596017 45 H 7.947499 6.666702 7.464463 9.247005 11.185451 46 H 5.505032 4.936390 4.298997 5.911044 9.446104 47 H 9.679177 8.465176 8.829153 10.685888 13.288409 48 H 7.813040 7.194301 6.398705 7.991257 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138556 0.000000 43 H 10.425420 7.478774 0.000000 44 H 5.536339 4.164859 9.324065 0.000000 45 H 11.601789 9.278596 2.277366 10.372187 0.000000 46 H 8.396544 7.964848 4.766838 7.606831 4.292403 47 H 13.148102 11.227603 4.714403 11.628764 2.464818 48 H 10.444494 10.192773 6.321578 9.266648 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962364079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000003074 -0.000001627 2 9 0.000000002 -0.000002299 -0.000000919 3 9 0.000000131 0.000001172 -0.000001361 4 8 0.000000117 0.000001337 0.000000466 5 7 -0.000000495 -0.000001332 0.000002130 6 7 0.000000008 -0.000000268 -0.000001030 7 7 -0.000000076 0.000000451 0.000003342 8 7 0.000000045 -0.000000822 0.000004196 9 7 -0.000000041 0.000002584 0.000001551 10 6 0.000000029 0.000000077 -0.000000166 11 6 0.000000047 -0.000000424 -0.000001730 12 6 -0.000000059 -0.000001327 0.000001040 13 6 0.000000085 0.000000445 -0.000000582 14 6 0.000000211 0.000001030 -0.000002769 15 6 0.000000045 -0.000000842 -0.000001442 16 6 0.000000062 -0.000000720 -0.000001081 17 6 0.000000063 0.000001699 -0.000000420 18 6 0.000000027 -0.000001098 -0.000000786 19 6 -0.000000125 -0.000000620 -0.000001304 20 6 0.000000221 0.000002100 -0.000000619 21 6 -0.000000222 -0.000001828 0.000002749 22 6 -0.000000122 -0.000002543 -0.000001066 23 6 0.000000151 0.000000881 -0.000001061 24 6 0.000000035 -0.000000348 -0.000000325 25 6 -0.000000574 -0.000000212 0.000003695 26 6 0.000000006 -0.000000989 -0.000000333 27 6 0.000000022 0.000001135 0.000000149 28 6 -0.000000077 -0.000000361 0.000000186 29 6 0.000000022 0.000001944 0.000000644 30 6 -0.000000032 0.000001195 0.000000664 31 6 0.000000203 0.000001929 0.000001068 32 1 0.000000099 -0.000001384 -0.000002202 33 1 -0.000000118 -0.000001267 0.000001485 34 1 -0.000000174 -0.000002454 0.000000474 35 1 0.000000227 0.000001880 -0.000002258 36 1 0.000000278 0.000001416 -0.000002984 37 1 0.000000279 0.000000645 -0.000003864 38 1 -0.000000100 0.000001411 0.000001422 39 1 0.000000122 0.000002736 0.000000021 40 1 0.000000040 -0.000001520 -0.000001548 41 1 0.000000191 0.000003237 -0.000000522 42 1 -0.000000274 -0.000002932 0.000002172 43 1 -0.000000102 -0.000003492 -0.000001029 44 1 -0.000000255 0.000001005 0.000004970 45 1 -0.000000056 -0.000002177 -0.000000773 46 1 0.000000075 0.000001791 0.000000216 47 1 -0.000000045 -0.000000891 0.000000104 48 1 0.000000077 0.000003120 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 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= -2.91D-11 DEPred=-3.19D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00332 0.00445 0.00661 0.00770 Eigenvalues --- 0.00908 0.01063 0.01362 0.01450 0.01513 Eigenvalues --- 0.01651 0.01826 0.01930 0.02097 0.02114 Eigenvalues --- 0.02150 0.02156 0.02183 0.02189 0.02197 Eigenvalues --- 0.02209 0.02213 0.02218 0.02231 0.02239 Eigenvalues --- 0.02260 0.02274 0.02281 0.02302 0.02451 Eigenvalues --- 0.02499 0.02586 0.02810 0.02894 0.04039 Eigenvalues --- 0.04659 0.04886 0.05234 0.05427 0.05549 Eigenvalues --- 0.05651 0.05779 0.05945 0.06686 0.06772 Eigenvalues --- 0.07487 0.08363 0.08433 0.09303 0.12667 Eigenvalues --- 0.14713 0.15589 0.15942 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16064 0.16069 0.16246 0.16664 0.17176 Eigenvalues --- 0.17604 0.19762 0.20871 0.21966 0.22305 Eigenvalues --- 0.22624 0.23125 0.23489 0.24083 0.24126 Eigenvalues --- 0.24299 0.24638 0.24921 0.25004 0.25122 Eigenvalues --- 0.25596 0.25894 0.25926 0.26265 0.27650 Eigenvalues --- 0.28675 0.28783 0.29426 0.30394 0.31637 Eigenvalues --- 0.32707 0.33467 0.34097 0.34313 0.34514 Eigenvalues --- 0.34541 0.34583 0.34676 0.34940 0.35228 Eigenvalues --- 0.35461 0.35482 0.35535 0.35605 0.35618 Eigenvalues --- 0.35695 0.35856 0.35947 0.36157 0.36328 Eigenvalues --- 0.37662 0.39869 0.41211 0.42014 0.42825 Eigenvalues --- 0.43184 0.44042 0.44873 0.45846 0.46462 Eigenvalues --- 0.46652 0.46839 0.47485 0.47530 0.47802 Eigenvalues --- 0.48071 0.49544 0.49956 0.51813 0.52798 Eigenvalues --- 0.53025 0.53933 0.56448 0.56816 0.61720 Eigenvalues --- 0.64577 0.70197 1.30497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.40305784D-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: 0.39093 0.60907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.023475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575302 2.611105 2 9 0 -3.549013 -0.892814 1.752688 3 9 0 -6.948409 -0.977031 -1.461317 4 8 0 -0.786727 0.285422 -1.240541 5 7 0 -2.176567 2.001762 0.771949 6 7 0 1.562165 -1.048765 0.241942 7 7 0 -1.970193 2.735657 -0.340514 8 7 0 -3.793229 3.475027 0.761711 9 7 0 8.674537 0.822564 -1.718235 10 6 0 -1.503634 -0.190092 -0.129154 11 6 0 -0.871359 -1.552364 0.278021 12 6 0 -1.367111 0.826947 1.029331 13 6 0 -2.977650 -0.400926 -0.488536 14 6 0 -0.777684 -2.496312 -0.923310 15 6 0 0.491058 -1.368100 0.895002 16 6 0 -3.933644 -0.747341 0.463661 17 6 0 -3.427261 -0.257170 -1.801622 18 6 0 2.658342 -0.942797 1.073574 19 6 0 -5.271764 -0.946240 0.173254 20 6 0 -4.761812 -0.448910 -2.146724 21 6 0 -3.273788 2.445893 1.406127 22 6 0 2.401162 -1.189179 2.394511 23 6 0 -5.660473 -0.789923 -1.148804 24 6 0 3.961477 -0.574993 0.488683 25 6 0 -2.963028 3.608052 -0.300688 26 6 0 5.147291 -0.667900 1.228107 27 6 0 4.015775 -0.122129 -0.835241 28 6 0 6.361363 -0.307418 0.665617 29 6 0 5.226183 0.239275 -1.407626 30 6 0 6.402982 0.149100 -0.656878 31 6 0 7.661384 0.522250 -1.245559 32 1 0 -1.530178 -1.985198 1.038818 33 1 0 -0.318849 1.128051 1.100271 34 1 0 -1.690823 0.404717 1.980774 35 1 0 -0.106674 -2.071767 -1.670562 36 1 0 -1.762971 -2.646169 -1.370750 37 1 0 -0.385893 -3.465416 -0.607129 38 1 0 -1.007184 1.226940 -1.351389 39 1 0 -2.700794 0.002994 -2.562549 40 1 0 -5.980664 -1.210148 0.947702 41 1 0 -5.109343 -0.338297 -3.166637 42 1 0 -3.640980 1.995476 2.317860 43 1 0 3.078620 -1.157058 3.234633 44 1 0 -3.084646 4.365030 -1.061749 45 1 0 5.127621 -1.037422 2.247904 46 1 0 3.095201 -0.057298 -1.403583 47 1 0 7.278735 -0.382197 1.238591 48 1 0 5.267625 0.592337 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542661 4.240033 6.293557 0.000000 5 N 4.969746 3.350228 6.052368 2.987908 0.000000 6 N 2.561670 5.332055 8.679637 3.081413 4.854353 7 N 5.886824 4.476602 6.310538 2.866058 1.348616 8 N 7.035496 4.485500 5.892184 4.818884 2.187283 9 N 9.349406 12.822051 15.728350 9.488532 11.195445 10 C 3.804286 2.866832 5.660345 1.405436 2.463544 11 C 2.836916 3.127216 6.347192 2.385509 3.818291 12 C 3.566923 2.870805 6.372484 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829039 14 C 3.956144 4.172821 6.377735 2.799779 5.006340 15 C 1.746747 4.157366 7.813504 2.987878 4.299690 16 C 5.211778 1.353032 3.584286 3.724781 3.277183 17 C 6.212559 3.612753 3.610054 2.753477 3.645583 18 C 2.536693 6.244593 9.935618 4.328065 5.669016 19 C 6.519913 2.337806 2.341775 4.861210 4.316178 20 C 7.362221 4.107718 2.351574 4.142670 4.605208 21 C 5.809640 3.367909 5.782861 4.225867 1.342880 22 C 1.716806 5.992024 10.115676 5.054769 5.811232 23 C 7.466646 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622741 11.090074 5.126009 6.662994 25 C 7.005430 4.981719 6.184926 4.081602 2.085482 26 C 4.705202 8.715014 12.394939 6.497355 7.808590 27 C 4.970297 8.032270 11.015270 4.836775 6.740851 28 C 6.079880 9.986989 13.495268 7.421596 8.845330 29 C 6.288641 9.395386 12.235317 6.015408 7.915656 30 C 6.759824 10.292415 13.422926 7.214649 8.892838 31 C 8.194243 11.690376 14.688106 8.451431 10.151088 32 H 2.793709 2.403874 6.051801 3.302107 4.047825 33 H 3.273687 3.865683 7.412434 2.531469 2.079011 34 H 3.199761 2.277823 6.434239 3.347908 2.061009 35 H 4.393190 4.995825 6.931924 2.490729 5.181115 36 H 4.824823 4.002508 5.448210 3.092610 5.134733 37 H 3.899058 4.710876 7.070242 3.825006 5.915945 38 H 5.158977 4.537570 6.337801 0.973316 2.544871 39 H 6.411977 4.488120 4.496153 2.343314 3.922851 40 H 6.935426 2.581013 2.606578 5.831133 4.981808 41 H 8.315987 5.190557 2.588100 4.773246 5.439624 42 H 5.661330 2.944502 5.835843 4.871679 2.129410 43 H 2.453881 6.796433 11.073647 6.086776 6.607568 44 H 7.963909 5.981773 6.604993 4.685680 3.126034 45 H 4.432967 8.691958 12.632991 6.992759 8.047748 46 H 4.894653 7.403088 10.085800 3.900437 6.063350 47 H 6.784591 10.851965 14.493273 8.464248 9.762364 48 H 7.113974 9.871680 12.354617 6.178095 8.226026 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902674 12.985795 0.000000 10 C 3.205332 2.970245 4.412367 10.351126 0.000000 11 C 2.485347 4.469581 5.834890 10.037403 1.556069 12 C 3.566361 2.425563 3.601388 10.410755 1.547609 13 C 4.643621 3.297731 4.153468 11.780601 1.531774 14 C 2.987992 5.397705 6.898528 10.049444 2.544865 15 C 1.294501 4.942173 6.467515 8.865515 2.532862 16 C 5.508532 4.078371 4.235203 12.891528 2.562598 17 C 5.449508 3.635230 4.542456 12.150156 2.549900 18 C 1.380016 6.078980 7.825419 6.863330 4.397176 19 C 6.835043 4.971991 4.698931 14.184700 3.855128 20 C 6.786622 4.604020 4.979401 13.503175 3.841003 21 C 6.079013 2.198654 1.320684 12.456296 3.526889 22 C 2.314560 6.480235 7.924098 7.766403 4.755469 23 C 7.359869 5.167322 5.032541 14.436651 4.321897 24 C 2.458056 6.843440 8.752866 5.388561 5.513375 25 C 6.515962 1.322263 1.354851 12.049950 4.072487 26 C 3.737741 8.043839 9.864799 4.831550 6.804796 27 C 2.835345 6.651579 8.744732 4.834892 5.564805 28 C 4.874566 8.926781 10.836598 3.508616 7.905921 29 C 4.219615 7.691454 9.824760 3.511104 6.863620 30 C 5.067176 8.769289 10.818360 2.596150 7.931464 31 C 6.471570 9.923988 11.998174 1.157623 9.260202 32 H 3.327837 4.937878 5.917114 10.937142 2.141791 33 H 3.002244 2.717940 4.206452 9.429649 2.157012 34 H 3.964603 3.301471 3.915741 11.013535 2.200144 35 H 2.736645 5.324758 7.090385 9.246031 2.805020 36 H 4.026040 5.483464 6.792524 11.004291 2.764260 37 H 3.218082 6.405810 7.851969 10.085272 3.493645 38 H 3.784057 2.055597 4.157058 9.697104 1.936053 39 H 5.210008 3.597035 4.929415 11.436027 2.718802 40 H 7.577493 5.771721 5.174005 15.033764 4.716347 41 H 7.525436 5.224024 5.630765 13.908300 4.716928 42 H 6.375700 3.225888 2.152638 13.012984 3.915716 43 H 3.356720 7.309269 8.648344 7.730724 5.766033 44 H 7.252698 2.101676 2.149233 12.298716 4.911056 45 H 4.091026 8.444820 10.107053 5.636525 7.095203 46 H 2.457837 5.881235 8.038426 5.657044 4.774001 47 H 5.840959 9.887227 11.734308 3.484614 8.890311 48 H 4.855245 7.832878 10.030379 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171769 3.063570 1.393056 3.865575 4.488806 17 C 3.540492 3.665218 1.395353 3.578469 4.884584 18 C 3.669232 4.397524 5.873518 4.266993 2.215827 19 C 4.443189 4.373028 2.449141 4.878722 5.823143 20 C 4.715149 4.820699 2.436212 4.643476 6.139190 21 C 4.798995 2.529502 3.432465 6.006846 5.383480 22 C 3.914182 4.486464 6.153448 4.777195 2.434962 23 C 5.054974 5.078534 2.790128 5.177281 6.507900 24 C 4.935173 5.536387 7.009760 5.305171 3.583005 25 C 5.598203 3.471375 4.013403 6.513573 6.174339 26 C 6.157035 6.686666 8.308598 6.563308 4.720354 27 C 5.212390 5.775191 7.007562 5.349930 4.119444 28 C 7.349311 7.819742 9.410524 7.634261 5.969769 29 C 6.575058 7.053768 8.279943 6.615468 5.505194 30 C 7.528948 7.979795 9.398251 7.657098 6.297704 31 C 8.912520 9.315668 10.705811 8.968469 7.718096 32 H 1.095536 2.816885 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632271 34 H 2.720488 1.090097 2.898702 4.205174 3.013699 35 H 2.156734 4.157002 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697628 3.754800 3.745028 39 H 3.719518 3.919083 2.131040 3.554150 4.901273 40 H 5.164357 5.043936 3.425743 5.676786 6.473863 41 H 5.594653 5.741798 3.423487 5.334117 6.994419 42 H 4.941550 2.862909 3.749481 6.235367 5.514699 43 H 4.949763 5.344544 7.149275 5.826935 3.494838 44 H 6.458264 4.454276 4.801495 7.240113 7.034437 45 H 6.335090 6.866027 8.578383 6.859853 4.841220 46 H 4.560331 5.158797 6.151009 4.602032 3.712581 47 H 8.289512 8.732495 10.400805 8.605184 6.867505 48 H 7.044918 7.487008 8.529246 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394171 4.197589 6.839881 4.125342 4.818387 22 C 6.637256 7.242008 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742090 1.474970 9.246083 9.113563 25 C 4.527226 4.172320 7.361971 5.128007 4.806497 26 C 9.113400 9.103345 2.508848 10.476015 10.470328 27 C 8.079066 7.506724 2.481873 9.378412 8.881037 28 C 10.306380 10.094897 3.779219 11.661052 11.474071 29 C 9.400934 8.676622 3.761310 10.682299 10.038920 30 C 10.435758 9.905007 4.267204 11.755364 11.279623 31 C 11.788892 11.129903 5.705714 13.093350 12.493640 32 H 2.764008 3.827937 4.316423 3.978454 4.790753 33 H 4.121785 4.472365 3.626677 5.449166 5.724484 34 H 2.942638 4.214241 4.642632 4.232653 5.214968 35 H 4.577632 3.786322 4.055880 5.598627 4.952848 36 H 3.417957 2.943268 5.331435 4.193487 3.797780 37 H 4.595765 4.579255 4.296014 5.552205 5.533383 38 H 3.969428 2.874380 4.901457 5.023334 4.187871 39 H 3.352740 1.083720 6.544940 3.872409 2.150564 40 H 2.153782 3.871281 8.644058 1.082569 3.411827 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323666 4.700024 7.061384 3.989046 5.211891 43 H 7.551026 8.276481 2.211950 8.896369 9.535872 44 H 5.402223 4.693563 8.106450 5.875228 5.211917 45 H 9.239816 9.497023 2.735936 10.604701 10.837896 46 H 7.305301 6.537652 2.666694 8.560534 7.901790 47 H 11.245056 11.129999 4.657202 12.608255 12.507581 48 H 9.738722 8.758997 4.631821 10.965084 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763868 8.815013 0.000000 24 C 7.894081 2.538501 9.762657 0.000000 25 C 2.088158 7.684534 5.228546 8.128329 0.000000 26 C 8.980087 3.028771 11.066723 1.400548 9.295066 27 C 8.047124 3.765219 9.704332 1.400289 7.931184 28 C 10.048144 4.410189 12.167558 2.421230 10.159178 29 C 9.221490 4.947471 10.938259 2.420434 8.923964 30 C 10.157319 5.207354 12.109942 2.792413 9.990664 31 C 11.415333 6.621860 13.386674 4.230940 11.103742 32 H 4.775945 4.234027 4.824283 5.696455 5.927206 33 H 3.249911 3.800404 6.104909 4.647105 3.886486 34 H 2.646204 4.410898 5.194184 5.927450 4.133392 35 H 6.317110 4.857265 5.723639 4.842780 6.503511 36 H 5.993555 5.800001 4.322665 6.365262 6.457588 37 H 6.880168 4.686018 5.939097 5.334320 7.534552 38 H 3.771900 5.611259 5.075616 5.596465 3.255609 39 H 4.695366 7.212744 3.374477 7.350506 4.263944 40 H 4.572085 8.505804 2.162048 9.972978 5.820623 41 H 5.659606 9.383925 2.139944 9.782493 5.328602 42 H 1.081186 6.830475 4.884113 8.231072 3.149097 43 H 7.528464 1.079716 9.783714 2.942529 8.467956 44 H 3.131976 8.537509 5.763333 8.743884 1.080287 45 H 9.133769 2.734612 11.312906 2.160692 9.671316 46 H 7.397598 4.023476 8.789965 2.144554 7.166122 47 H 10.926203 5.077213 13.163928 3.406425 11.098882 48 H 9.545801 5.889417 11.089655 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755038 4.908984 6.846511 6.150353 7.016333 34 H 6.962529 6.385356 8.189900 7.704128 8.516586 35 H 6.162570 4.636101 7.099729 5.818025 6.952368 36 H 7.643254 6.328622 8.696053 7.561443 8.660596 37 H 6.466089 5.532114 7.557664 6.772070 7.691295 38 H 6.936987 5.226520 7.792179 6.311379 7.520283 39 H 8.741373 6.936249 9.624972 8.014152 9.302240 40 H 11.144686 10.212319 12.378211 11.543042 12.560928 41 H 11.163375 9.420717 12.093974 10.500038 11.792798 42 H 9.247423 8.547058 10.396157 9.777017 10.636698 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916582 8.402492 10.679075 9.285007 10.390047 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339905 3.341169 0.000000 34 H 9.893776 2.573864 1.783483 0.000000 35 H 8.200748 3.061796 4.238085 4.687724 0.000000 36 H 9.943491 2.509401 4.736684 4.532750 1.778523 37 H 9.003762 2.491902 4.900984 4.835081 1.775137 38 H 8.697808 4.037876 2.548376 3.499532 3.434277 39 H 10.458433 4.277042 4.511725 4.671531 3.439438 40 H 13.925411 4.518388 6.127528 4.698698 6.488563 41 H 12.943050 5.762686 6.580693 6.223680 5.501805 42 H 11.942017 4.683716 3.643008 2.539144 6.703827 43 H 6.625249 5.171889 4.617360 5.172899 5.919774 44 H 11.413934 6.866887 4.775144 5.184956 7.118379 45 H 4.588771 6.832749 5.972467 6.974403 6.619825 46 H 4.605526 5.574608 4.396598 5.879911 3.792278 47 H 2.671226 8.955806 7.747468 9.034547 8.115546 48 H 2.672554 8.056060 6.631164 8.241809 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791464 0.000000 39 H 3.052534 4.605682 2.415215 0.000000 40 H 5.022580 6.229382 5.996726 4.954909 0.000000 41 H 4.444062 6.216183 4.751084 2.506494 4.295010 42 H 6.219134 6.998035 4.581585 5.354655 4.198509 43 H 6.846021 5.664848 6.588539 8.267688 9.343633 44 H 7.141374 8.294928 3.774566 4.628941 6.596016 45 H 7.947514 6.666724 7.464454 9.247000 11.185452 46 H 5.505013 4.936358 4.299018 5.911040 9.446107 47 H 9.679188 8.465190 8.829143 10.685880 13.288407 48 H 7.813026 7.194278 6.398717 7.991250 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138591 0.000000 43 H 10.425419 7.478767 0.000000 44 H 5.536356 4.164859 9.324065 0.000000 45 H 11.601787 9.278563 2.277357 10.372155 0.000000 46 H 8.396539 7.964870 4.766844 7.606862 4.292404 47 H 13.148096 11.227570 4.714400 11.628731 2.464817 48 H 10.444486 10.192783 6.321583 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955491168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1314 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3175 630. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000140 -0.000002646 -0.000001550 2 9 -0.000000078 -0.000002252 -0.000001320 3 9 0.000000115 0.000001156 -0.000001382 4 8 0.000000147 0.000001429 0.000000493 5 7 0.000000038 -0.000000660 0.000002419 6 7 0.000000076 -0.000000020 -0.000000913 7 7 -0.000000684 -0.000000346 0.000002842 8 7 -0.000000994 -0.000001797 0.000003435 9 7 0.000000165 0.000002577 0.000001479 10 6 -0.000000119 0.000000013 -0.000000208 11 6 0.000000093 -0.000000443 -0.000001675 12 6 -0.000000130 -0.000001228 0.000001067 13 6 -0.000000043 0.000000257 -0.000000303 14 6 0.000000223 0.000000987 -0.000002814 15 6 0.000000030 -0.000001313 -0.000001472 16 6 0.000000011 -0.000000918 -0.000000942 17 6 0.000000230 0.000001845 -0.000000186 18 6 0.000000072 -0.000000940 -0.000000913 19 6 0.000000298 -0.000000564 -0.000001112 20 6 0.000000094 0.000002120 -0.000000729 21 6 -0.000000032 -0.000001911 0.000002978 22 6 0.000000033 -0.000002756 -0.000001250 23 6 -0.000000014 0.000000873 -0.000001054 24 6 -0.000000054 -0.000000253 -0.000000347 25 6 0.000000626 0.000000925 0.000004569 26 6 -0.000000257 -0.000001158 -0.000000373 27 6 0.000000045 0.000001202 0.000000407 28 6 0.000000135 -0.000000336 0.000000112 29 6 -0.000000053 0.000002017 0.000000637 30 6 0.000000033 0.000001191 0.000000632 31 6 -0.000000106 0.000001912 0.000001189 32 1 0.000000089 -0.000001281 -0.000002286 33 1 -0.000000230 -0.000001309 0.000001374 34 1 -0.000000084 -0.000002414 0.000000443 35 1 0.000000196 0.000001848 -0.000002217 36 1 0.000000246 0.000001425 -0.000003007 37 1 0.000000261 0.000000640 -0.000003848 38 1 0.000000007 0.000001459 0.000001448 39 1 0.000000103 0.000002702 -0.000000079 40 1 -0.000000001 -0.000001531 -0.000001639 41 1 0.000000159 0.000003251 -0.000000581 42 1 -0.000000279 -0.000002962 0.000002200 43 1 -0.000000102 -0.000003545 -0.000001005 44 1 -0.000000278 0.000000979 0.000004874 45 1 -0.000000039 -0.000002267 -0.000000835 46 1 0.000000102 0.000001848 0.000000268 47 1 -0.000000021 -0.000000973 0.000000044 48 1 0.000000106 0.000003165 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004874 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000118 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= 6.82D-12 DEPred=-4.02D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00279 0.00366 0.00399 0.00597 0.00756 Eigenvalues --- 0.00885 0.01077 0.01298 0.01440 0.01503 Eigenvalues --- 0.01606 0.01824 0.01928 0.02097 0.02114 Eigenvalues --- 0.02150 0.02156 0.02186 0.02189 0.02196 Eigenvalues --- 0.02208 0.02211 0.02218 0.02231 0.02239 Eigenvalues --- 0.02259 0.02274 0.02281 0.02302 0.02462 Eigenvalues --- 0.02510 0.02578 0.02811 0.03161 0.04042 Eigenvalues --- 0.04693 0.04913 0.05242 0.05449 0.05548 Eigenvalues --- 0.05650 0.05774 0.05946 0.06548 0.06673 Eigenvalues --- 0.07469 0.08281 0.08427 0.09291 0.12656 Eigenvalues --- 0.14712 0.15500 0.15939 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16060 0.16070 0.16248 0.16651 0.17125 Eigenvalues --- 0.17717 0.19668 0.20970 0.21966 0.22296 Eigenvalues --- 0.22623 0.23022 0.23489 0.24079 0.24134 Eigenvalues --- 0.24470 0.24732 0.24923 0.25016 0.25120 Eigenvalues --- 0.25598 0.25884 0.25934 0.26246 0.27634 Eigenvalues --- 0.28620 0.28647 0.29418 0.30194 0.31623 Eigenvalues --- 0.32606 0.33393 0.34072 0.34323 0.34513 Eigenvalues --- 0.34564 0.34580 0.34761 0.34958 0.35245 Eigenvalues --- 0.35460 0.35482 0.35533 0.35615 0.35627 Eigenvalues --- 0.35693 0.35827 0.35950 0.36123 0.36336 Eigenvalues --- 0.37592 0.39877 0.41274 0.42024 0.42813 Eigenvalues --- 0.43142 0.44015 0.44731 0.45841 0.46425 Eigenvalues --- 0.46639 0.46830 0.47458 0.47538 0.47850 Eigenvalues --- 0.48068 0.49500 0.49973 0.51323 0.52748 Eigenvalues --- 0.53010 0.53836 0.56059 0.56751 0.61688 Eigenvalues --- 0.64547 0.69716 1.30450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.14639230D-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= 2.79237387D-03 Quartic linear search produced a step of -0.54612. Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 -0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 -0.00000 2.12597 A53 2.08888 0.00000 -0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 -0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00652 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00001 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00001 -0.00000 -0.79972 D7 1.32431 0.00000 0.00000 -0.00001 -0.00000 1.32430 D8 3.02913 0.00000 -0.00000 0.00001 0.00000 3.02914 D9 0.01534 0.00000 0.00000 0.00000 0.00001 0.01535 D10 -1.02243 -0.00000 -0.00000 0.00000 0.00000 -1.02243 D11 1.05205 -0.00000 -0.00000 0.00001 0.00000 1.05205 D12 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D13 1.96214 -0.00000 -0.00001 0.00001 -0.00000 1.96214 D14 -2.24657 -0.00000 -0.00001 0.00001 -0.00000 -2.24657 D15 -0.17486 -0.00000 -0.00001 0.00001 -0.00000 -0.17486 D16 -0.02135 0.00000 -0.00000 0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 -0.00000 -0.00000 -0.00000 3.12525 D18 -3.01893 0.00000 0.00001 -0.00000 0.00000 -3.01893 D19 0.12767 -0.00000 0.00001 -0.00001 0.00000 0.12768 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 -0.00001 -0.00000 -0.00001 -0.00489 D25 3.13114 0.00000 -0.00000 0.00000 0.00000 3.13114 D26 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 -0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00738 0.00000 0.00001 0.00000 0.00001 -0.00737 D29 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 -0.00000 -0.00000 -0.00000 -0.00001 -0.90656 D31 1.24125 -0.00000 0.00000 -0.00001 -0.00000 1.24125 D32 -2.99129 -0.00000 -0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 -0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89774 D42 -2.94358 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85048 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 -0.00000 0.00000 -0.00000 -3.03430 D49 0.11121 -0.00000 -0.00000 0.00000 0.00000 0.11121 D50 1.19180 0.00000 -0.00000 0.00000 -0.00000 1.19180 D51 -1.94587 0.00000 -0.00000 0.00000 0.00000 -1.94587 D52 -0.92686 -0.00000 -0.00000 0.00000 -0.00000 -0.92686 D53 2.21864 -0.00000 -0.00000 0.00000 0.00000 2.21865 D54 1.11029 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 0.00000 -0.00000 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-0.00000 0.00182 D82 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00001 -0.00000 0.00001 -2.95248 D90 0.18954 0.00000 0.00001 -0.00000 0.00001 0.18955 D91 0.19918 0.00000 0.00001 -0.00000 0.00001 0.19920 D92 -2.94198 0.00000 0.00001 -0.00000 0.00001 -2.94197 D93 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 -0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.958408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575280 2.611111 2 9 0 -3.549017 -0.892816 1.752685 3 9 0 -6.948403 -0.977040 -1.461329 4 8 0 -0.786724 0.285430 -1.240534 5 7 0 -2.176576 2.001764 0.771954 6 7 0 1.562167 -1.048760 0.241944 7 7 0 -1.970204 2.735659 -0.340509 8 7 0 -3.793248 3.475018 0.761711 9 7 0 8.674543 0.822541 -1.718245 10 6 0 -1.503634 -0.190087 -0.129150 11 6 0 -0.871357 -1.552358 0.278026 12 6 0 -1.367116 0.826951 1.029336 13 6 0 -2.977649 -0.400924 -0.488536 14 6 0 -0.777682 -2.496307 -0.923304 15 6 0 0.491060 -1.368091 0.895006 16 6 0 -3.933644 -0.747344 0.463657 17 6 0 -3.427256 -0.257169 -1.801623 18 6 0 2.658344 -0.942789 1.073575 19 6 0 -5.271763 -0.946246 0.173247 20 6 0 -4.761806 -0.448912 -2.146730 21 6 0 -3.273802 2.445887 1.406128 22 6 0 2.401165 -1.189165 2.394513 23 6 0 -5.660469 -0.789929 -1.148813 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963040 3.608052 -0.300683 26 6 0 5.147296 -0.667911 1.228102 27 6 0 4.015777 -0.122121 -0.835240 28 6 0 6.361368 -0.307435 0.665610 29 6 0 5.226185 0.239277 -1.407627 30 6 0 6.402987 0.149089 -0.656884 31 6 0 7.661389 0.522232 -1.245567 32 1 0 -1.530175 -1.985191 1.038823 33 1 0 -0.318855 1.128059 1.100279 34 1 0 -1.690828 0.404719 1.980778 35 1 0 -0.106673 -2.071762 -1.670557 36 1 0 -1.762969 -2.646166 -1.370743 37 1 0 -0.385889 -3.465410 -0.607122 38 1 0 -1.007185 1.226947 -1.351383 39 1 0 -2.700788 0.002998 -2.562549 40 1 0 -5.980664 -1.210157 0.947692 41 1 0 -5.109334 -0.338300 -3.166644 42 1 0 -3.640995 1.995466 2.317860 43 1 0 3.078623 -1.157041 3.234635 44 1 0 -3.084660 4.365030 -1.061743 45 1 0 5.127626 -1.037439 2.247896 46 1 0 3.095202 -0.057281 -1.403578 47 1 0 7.278742 -0.382224 1.238580 48 1 0 5.267627 0.592344 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542653 4.240033 6.293558 0.000000 5 N 4.969739 3.350226 6.052368 2.987908 0.000000 6 N 2.561670 5.332059 8.679636 3.081410 4.854359 7 N 5.886816 4.476599 6.310534 2.866058 1.348616 8 N 7.035489 4.485493 5.892175 4.818883 2.187283 9 N 9.349406 12.822060 15.728349 9.488534 11.195466 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127216 6.347192 2.385509 3.818291 12 C 3.566915 2.870805 6.372485 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172817 6.377730 2.799782 5.006340 15 C 1.746748 4.157369 7.813504 2.987874 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277182 17 C 6.212557 3.612753 3.610054 2.753479 3.645583 18 C 2.536693 6.244599 9.935618 4.328061 5.669023 19 C 6.519916 2.337806 2.341775 4.861211 4.316177 20 C 7.362221 4.107718 2.351574 4.142671 4.605208 21 C 5.809633 3.367905 5.782857 4.225867 1.342880 22 C 1.716806 5.992030 10.115678 5.054763 5.811234 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622747 11.090074 5.126007 6.663006 25 C 7.005422 4.981716 6.184924 4.081604 2.085482 26 C 4.705202 8.715022 12.394940 6.497354 7.808607 27 C 4.970297 8.032274 11.015268 4.836773 6.740860 28 C 6.079880 9.986998 13.495268 7.421596 8.845349 29 C 6.288640 9.395391 12.235314 6.015408 7.915669 30 C 6.759823 10.292422 13.422925 7.214650 8.892856 31 C 8.194242 11.690384 14.688104 8.451433 10.151107 32 H 2.793711 2.403872 6.051803 3.302107 4.047822 33 H 3.273678 3.865684 7.412434 2.531467 2.079011 34 H 3.199755 2.277825 6.434241 3.347908 2.061010 35 H 4.393192 4.995822 6.931917 2.490732 5.181117 36 H 4.824826 4.002501 5.448204 3.092615 5.134732 37 H 3.899064 4.710871 7.070237 3.825008 5.915945 38 H 5.158969 4.537570 6.337801 0.973316 2.544873 39 H 6.411974 4.488120 4.496153 2.343317 3.922852 40 H 6.935430 2.581013 2.606578 5.831134 4.981807 41 H 8.315986 5.190556 2.588100 4.773248 5.439624 42 H 5.661323 2.944496 5.835839 4.871678 2.129409 43 H 2.453881 6.796440 11.073650 6.086770 6.607569 44 H 7.963900 5.981770 6.604990 4.685681 3.126034 45 H 4.432967 8.691966 12.632992 6.992758 8.047766 46 H 4.894652 7.403091 10.085797 3.900433 6.063353 47 H 6.784592 10.851975 14.493273 8.464249 9.762386 48 H 7.113973 9.871684 12.354614 6.178095 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902698 12.985824 0.000000 10 C 3.205333 2.970244 4.412364 10.351131 0.000000 11 C 2.485347 4.469580 5.834887 10.037403 1.556069 12 C 3.566368 2.425563 3.601388 10.410771 1.547609 13 C 4.643621 3.297728 4.153461 11.780604 1.531774 14 C 2.987990 5.397705 6.898524 10.049440 2.544865 15 C 1.294501 4.942173 6.467516 8.865515 2.532862 16 C 5.508534 4.078368 4.235195 12.891533 2.562598 17 C 5.449506 3.635227 4.542450 12.150155 2.549900 18 C 1.380016 6.078986 7.825427 6.863330 4.397177 19 C 6.835043 4.971987 4.698922 14.184703 3.855129 20 C 6.786619 4.604016 4.979393 13.503172 3.841003 21 C 6.079020 2.198654 1.320684 12.456321 3.526887 22 C 2.314560 6.480236 7.924102 7.766403 4.755469 23 C 7.359868 5.167318 5.032532 14.436650 4.321898 24 C 2.458056 6.843452 8.752881 5.388561 5.513378 25 C 6.515968 1.322263 1.354851 12.049975 4.072487 26 C 3.737740 8.043856 9.864821 4.831550 6.804800 27 C 2.835346 6.651589 8.744743 4.834892 5.564807 28 C 4.874566 8.926802 10.836623 3.508616 7.905926 29 C 4.219616 7.691468 9.824776 3.511104 6.863623 30 C 5.067176 8.769307 10.818383 2.596150 7.931468 31 C 6.471570 9.924010 11.998201 1.157623 9.260207 32 H 3.327837 4.937875 5.917108 10.937142 2.141790 33 H 3.002253 2.717941 4.206453 9.429668 2.157012 34 H 3.964609 3.301471 3.915741 11.013550 2.200144 35 H 2.736644 5.324760 7.090383 9.246027 2.805020 36 H 4.026039 5.483464 6.792517 11.004287 2.764260 37 H 3.218079 6.405809 7.851964 10.085264 3.493645 38 H 3.784058 2.055598 4.157059 9.697112 1.936053 39 H 5.210005 3.597033 4.929411 11.436025 2.718803 40 H 7.577495 5.771717 5.173996 15.033768 4.716348 41 H 7.525433 5.224021 5.630758 13.908295 4.716928 42 H 6.375706 3.225888 2.152638 13.013008 3.915713 43 H 3.356720 7.309269 8.648348 7.730724 5.766032 44 H 7.252704 2.101676 2.149233 12.298743 4.911055 45 H 4.091024 8.444839 10.107077 5.636525 7.095207 46 H 2.457839 5.881238 8.038429 5.657044 4.774002 47 H 5.840958 9.887250 11.734338 3.484613 8.890316 48 H 4.855246 7.832889 10.030393 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865570 4.488807 17 C 3.540491 3.665218 1.395353 3.578467 4.884583 18 C 3.669232 4.397530 5.873519 4.266992 2.215827 19 C 4.443188 4.373029 2.449141 4.878717 5.823144 20 C 4.715149 4.820699 2.436212 4.643473 6.139189 21 C 4.798992 2.529501 3.432461 6.006842 5.383480 22 C 3.914182 4.486466 6.153448 4.777195 2.434962 23 C 5.054974 5.078534 2.790128 5.177276 6.507900 24 C 4.935173 5.536397 7.009762 5.305168 3.583005 25 C 5.598203 3.471375 4.013401 6.513574 6.174340 26 C 6.157034 6.686679 8.308601 6.563302 4.720354 27 C 5.212391 5.775199 7.007563 5.349931 4.119445 28 C 7.349311 7.819757 9.410527 7.634255 5.969769 29 C 6.575059 7.053778 8.279944 6.615468 5.505195 30 C 7.528948 7.979808 9.398253 7.657095 6.297704 31 C 8.912520 9.315683 10.705813 8.968464 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720487 1.090097 2.898703 4.205173 3.013701 35 H 2.156734 4.157004 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440773 2.697628 3.754802 3.745026 39 H 3.719518 3.919084 2.131040 3.554150 4.901271 40 H 5.164356 5.043937 3.425743 5.676780 6.473865 41 H 5.594653 5.741799 3.423487 5.334114 6.994417 42 H 4.941546 2.862908 3.749476 6.235361 5.514699 43 H 4.949763 5.344545 7.149275 5.826936 3.494838 44 H 6.458264 4.454276 4.801493 7.240114 7.034438 45 H 6.335087 6.866041 8.578385 6.859845 4.841218 46 H 4.560333 5.158800 6.151008 4.602036 3.712582 47 H 8.289511 8.732511 10.400809 8.605176 6.867504 48 H 7.044920 7.487017 8.529246 6.954248 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394166 4.197586 6.839889 4.125337 4.818383 22 C 6.637260 7.242007 1.368108 7.991674 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897045 7.742088 1.474970 9.246085 9.113562 25 C 4.527224 4.172320 7.361977 5.128005 4.806496 26 C 9.113405 9.103344 2.508848 10.476018 10.470326 27 C 8.079068 7.506722 2.481873 9.378412 8.881034 28 C 10.306386 10.094896 3.779219 11.661056 11.474069 29 C 9.400936 8.676620 3.761310 10.682300 10.038916 30 C 10.435762 9.905006 4.267204 11.755367 11.279620 31 C 11.788896 11.129902 5.705714 13.093352 12.493638 32 H 2.764009 3.827939 4.316423 3.978455 4.790755 33 H 4.121786 4.472365 3.626684 5.449167 5.724483 34 H 2.942639 4.214242 4.642639 4.232655 5.214970 35 H 4.577627 3.786318 4.055879 5.598621 4.952842 36 H 3.417951 2.943267 5.331434 4.193480 3.797776 37 H 4.595761 4.579253 4.296011 5.552200 5.533381 38 H 3.969428 2.874380 4.901457 5.023334 4.187870 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323660 4.700020 7.061392 3.989040 5.211887 43 H 7.551030 8.276480 2.211949 8.896374 9.535872 44 H 5.402220 4.693561 8.106455 5.875225 5.211914 45 H 9.239821 9.497023 2.735936 10.604705 10.837895 46 H 7.305301 6.537649 2.666694 8.560533 7.901786 47 H 11.245062 11.129998 4.657203 12.608260 12.507580 48 H 9.738724 8.758994 4.631821 10.965085 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763864 8.815014 0.000000 24 C 7.894094 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228545 8.128341 0.000000 26 C 8.980107 3.028771 11.066724 1.400548 9.295084 27 C 8.047134 3.765217 9.704330 1.400289 7.931194 28 C 10.048167 4.410189 12.167559 2.421230 10.159200 29 C 9.221504 4.947470 10.938258 2.420434 8.923978 30 C 10.157339 5.207353 12.109942 2.792413 9.990684 31 C 11.415356 6.621860 13.386673 4.230940 11.103765 32 H 4.775940 4.234027 4.824285 5.696455 5.927204 33 H 3.249912 3.800405 6.104910 4.647117 3.886486 34 H 2.646204 4.410901 5.194186 5.927459 4.133392 35 H 6.317109 4.857265 5.723632 4.842778 6.503513 36 H 5.993550 5.800001 4.322659 6.365260 6.457589 37 H 6.880164 4.686019 5.939093 5.334315 7.534553 38 H 3.771902 5.611255 5.075615 5.596468 3.255611 39 H 4.695365 7.212741 3.374476 7.350503 4.263945 40 H 4.572080 8.505809 2.162048 9.972981 5.820621 41 H 5.659604 9.383924 2.139944 9.782489 5.328602 42 H 1.081186 6.830479 4.884109 8.231085 3.149098 43 H 7.528468 1.079716 9.783716 2.942529 8.467956 44 H 3.131976 8.537509 5.763330 8.743896 1.080287 45 H 9.133791 2.734613 11.312908 2.160692 9.671335 46 H 7.397602 4.023475 8.789963 2.144554 7.166124 47 H 10.926229 5.077214 13.163929 3.406425 11.098907 48 H 9.545813 5.889416 11.089653 3.405707 9.021126 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076547 7.522087 8.388423 33 H 5.755054 4.908994 6.846529 6.150366 7.016349 34 H 6.962542 6.385363 8.189915 7.704138 8.516598 35 H 6.162565 4.636103 7.099724 5.818025 6.952365 36 H 7.643248 6.328623 8.696048 7.561443 8.660593 37 H 6.466079 5.532114 7.557654 6.772067 7.691288 38 H 6.936992 5.226522 7.792186 6.311383 7.520289 39 H 8.741371 6.936245 9.624970 8.014149 9.302237 40 H 11.144692 10.212321 12.378216 11.543044 12.560932 41 H 11.163372 9.420713 12.093971 10.500033 11.792793 42 H 9.247443 8.547068 10.396179 9.777031 10.636718 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916601 8.402501 10.679097 9.285021 10.390068 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339923 3.341167 0.000000 34 H 9.893791 2.573861 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687724 0.000000 36 H 9.943487 2.509400 4.736685 4.532748 1.778523 37 H 9.003754 2.491902 4.900986 4.835079 1.775137 38 H 8.697816 4.037875 2.548377 3.499533 3.434279 39 H 10.458430 4.277044 4.511726 4.671533 3.439435 40 H 13.925415 4.518389 6.127529 4.698700 6.488557 41 H 12.943045 5.762689 6.580693 6.223681 5.501799 42 H 11.942040 4.683709 3.643008 2.539144 6.703824 43 H 6.625249 5.171890 4.617360 5.172902 5.919775 44 H 11.413959 6.866885 4.775144 5.184956 7.118381 45 H 4.588771 6.832746 5.972484 6.974417 6.619818 46 H 4.605526 5.574610 4.396602 5.879915 3.792283 47 H 2.671225 8.955804 7.747488 9.034563 8.115538 48 H 2.672554 8.056062 6.631175 8.241818 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052536 4.605682 2.415215 0.000000 40 H 5.022571 6.229376 5.996726 4.954909 0.000000 41 H 4.444060 6.216181 4.751083 2.506493 4.295010 42 H 6.219126 6.998029 4.581585 5.354653 4.198503 43 H 6.846021 5.664848 6.588534 8.267685 9.343640 44 H 7.141374 8.294928 3.774567 4.628941 6.596012 45 H 7.947506 6.666710 7.464460 9.246997 11.185458 46 H 5.505018 4.936363 4.299016 5.911036 9.446107 47 H 9.679180 8.465177 8.829152 10.685878 13.288414 48 H 7.813028 7.194278 6.398721 7.991246 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138588 0.000000 43 H 10.425418 7.478772 0.000000 44 H 5.536354 4.164860 9.324065 0.000000 45 H 11.601784 9.278584 2.277361 10.372176 0.000000 46 H 8.396534 7.964874 4.766841 7.606863 4.292403 47 H 13.148093 11.227596 4.714402 11.628758 2.464818 48 H 10.444480 10.192795 6.321581 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955519212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000038 -0.000003056 -0.000001697 2 9 -0.000000046 -0.000002262 -0.000001107 3 9 0.000000139 0.000001162 -0.000001369 4 8 -0.000000005 0.000001332 0.000000355 5 7 -0.000000191 -0.000001168 0.000002243 6 7 0.000000089 -0.000000234 -0.000000959 7 7 0.000000037 0.000000406 0.000003215 8 7 -0.000000067 -0.000000923 0.000003986 9 7 -0.000000003 0.000002563 0.000001554 10 6 0.000000046 -0.000000006 -0.000000122 11 6 0.000000088 -0.000000357 -0.000001709 12 6 -0.000000138 -0.000001314 0.000000961 13 6 0.000000057 0.000000338 -0.000000526 14 6 0.000000215 0.000000958 -0.000002780 15 6 0.000000052 -0.000000945 -0.000001355 16 6 -0.000000011 -0.000000858 -0.000000841 17 6 0.000000086 0.000001813 -0.000000405 18 6 -0.000000053 -0.000001091 -0.000000794 19 6 0.000000053 -0.000000574 -0.000001260 20 6 0.000000099 0.000002085 -0.000000642 21 6 -0.000000344 -0.000001833 0.000002644 22 6 -0.000000022 -0.000002536 -0.000001099 23 6 0.000000154 0.000000915 -0.000001090 24 6 -0.000000002 -0.000000312 -0.000000307 25 6 -0.000000598 -0.000000191 0.000004045 26 6 0.000000031 -0.000001048 -0.000000383 27 6 0.000000046 0.000001231 0.000000155 28 6 -0.000000085 -0.000000332 0.000000156 29 6 0.000000065 0.000001934 0.000000700 30 6 0.000000011 0.000001189 0.000000627 31 6 0.000000056 0.000001956 0.000001108 32 1 0.000000069 -0.000001323 -0.000002227 33 1 -0.000000146 -0.000001289 0.000001382 34 1 -0.000000159 -0.000002403 0.000000513 35 1 0.000000242 0.000001897 -0.000002256 36 1 0.000000235 0.000001420 -0.000002999 37 1 0.000000269 0.000000649 -0.000003863 38 1 -0.000000024 0.000001462 0.000001496 39 1 0.000000160 0.000002715 -0.000000030 40 1 0.000000034 -0.000001522 -0.000001577 41 1 0.000000194 0.000003237 -0.000000536 42 1 -0.000000289 -0.000002914 0.000002247 43 1 -0.000000106 -0.000003495 -0.000001041 44 1 -0.000000248 0.000000950 0.000004977 45 1 -0.000000057 -0.000002226 -0.000000766 46 1 0.000000073 0.000001783 0.000000213 47 1 -0.000000046 -0.000000910 0.000000092 48 1 0.000000078 0.000003128 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001447 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 0.000000040 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= -2.73D-12 DEPred=-2.96D-11 R= 9.22D-02 Trust test= 9.22D-02 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00312 0.00397 0.00649 0.00776 Eigenvalues --- 0.00906 0.01076 0.01353 0.01444 0.01510 Eigenvalues --- 0.01636 0.01824 0.01932 0.02097 0.02113 Eigenvalues --- 0.02150 0.02156 0.02184 0.02189 0.02199 Eigenvalues --- 0.02208 0.02211 0.02218 0.02231 0.02240 Eigenvalues --- 0.02258 0.02274 0.02281 0.02302 0.02474 Eigenvalues --- 0.02505 0.02583 0.02811 0.03129 0.04038 Eigenvalues --- 0.04664 0.04887 0.05230 0.05410 0.05553 Eigenvalues --- 0.05651 0.05777 0.05950 0.06639 0.06810 Eigenvalues --- 0.07477 0.08347 0.08415 0.09300 0.12668 Eigenvalues --- 0.14683 0.15556 0.15943 0.15999 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16063 0.16070 0.16246 0.16688 0.17172 Eigenvalues --- 0.17644 0.19736 0.20894 0.21962 0.22300 Eigenvalues --- 0.22615 0.23115 0.23487 0.24082 0.24126 Eigenvalues --- 0.24374 0.24627 0.24922 0.25007 0.25118 Eigenvalues --- 0.25593 0.25891 0.25927 0.26265 0.27642 Eigenvalues --- 0.28665 0.28753 0.29427 0.30370 0.31630 Eigenvalues --- 0.32711 0.33371 0.34097 0.34331 0.34513 Eigenvalues --- 0.34556 0.34581 0.34710 0.34942 0.35244 Eigenvalues --- 0.35460 0.35482 0.35534 0.35615 0.35634 Eigenvalues --- 0.35693 0.35832 0.35948 0.36150 0.36317 Eigenvalues --- 0.37620 0.39871 0.41266 0.42017 0.42820 Eigenvalues --- 0.43158 0.44041 0.44813 0.45824 0.46405 Eigenvalues --- 0.46645 0.46843 0.47500 0.47528 0.47824 Eigenvalues --- 0.48079 0.49536 0.49930 0.51846 0.52802 Eigenvalues --- 0.53155 0.53875 0.56461 0.56813 0.61694 Eigenvalues --- 0.64503 0.69924 1.30526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.06711174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76361 0.23639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90911 A14 1.92940 0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 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0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.833688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575298 2.611106 2 9 0 -3.549011 -0.892812 1.752689 3 9 0 -6.948410 -0.977029 -1.461312 4 8 0 -0.786726 0.285421 -1.240542 5 7 0 -2.176566 2.001763 0.771946 6 7 0 1.562165 -1.048764 0.241942 7 7 0 -1.970193 2.735655 -0.340519 8 7 0 -3.793234 3.475020 0.761702 9 7 0 8.674538 0.822566 -1.718232 10 6 0 -1.503633 -0.190092 -0.129154 11 6 0 -0.871358 -1.552364 0.278022 12 6 0 -1.367109 0.826948 1.029329 13 6 0 -2.977650 -0.400925 -0.488535 14 6 0 -0.777685 -2.496313 -0.923308 15 6 0 0.491058 -1.368100 0.895003 16 6 0 -3.933643 -0.747340 0.463662 17 6 0 -3.427261 -0.257171 -1.801621 18 6 0 2.658342 -0.942796 1.073574 19 6 0 -5.271763 -0.946238 0.173258 20 6 0 -4.761813 -0.448910 -2.146722 21 6 0 -3.273790 2.445890 1.406121 22 6 0 2.401163 -1.189180 2.394511 23 6 0 -5.660474 -0.789922 -1.148801 24 6 0 3.961477 -0.574993 0.488684 25 6 0 -2.963029 3.608049 -0.300694 26 6 0 5.147292 -0.667911 1.228104 27 6 0 4.015774 -0.122117 -0.835237 28 6 0 6.361364 -0.307428 0.665615 29 6 0 5.226182 0.239288 -1.407621 30 6 0 6.402982 0.149101 -0.656877 31 6 0 7.661384 0.522252 -1.245557 32 1 0 -1.530178 -1.985196 1.038819 33 1 0 -0.318847 1.128053 1.100267 34 1 0 -1.690819 0.404719 1.980773 35 1 0 -0.106674 -2.071770 -1.670561 36 1 0 -1.762972 -2.646170 -1.370748 37 1 0 -0.385895 -3.465418 -0.607126 38 1 0 -1.007183 1.226938 -1.351391 39 1 0 -2.700795 0.002992 -2.562549 40 1 0 -5.980663 -1.210145 0.947706 41 1 0 -5.109345 -0.338298 -3.166635 42 1 0 -3.640982 1.995473 2.317854 43 1 0 3.078620 -1.157059 3.234634 44 1 0 -3.084649 4.365025 -1.061756 45 1 0 5.127623 -1.037442 2.247898 46 1 0 3.095199 -0.057278 -1.403576 47 1 0 7.278738 -0.382216 1.238586 48 1 0 5.267623 0.592358 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542661 4.240033 6.293558 0.000000 5 N 4.969745 3.350227 6.052366 2.987908 0.000000 6 N 2.561670 5.332053 8.679637 3.081412 4.854351 7 N 5.886824 4.476601 6.310534 2.866057 1.348616 8 N 7.035495 4.485494 5.892170 4.818881 2.187283 9 N 9.349406 12.822049 15.728352 9.488531 11.195443 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347192 2.385509 3.818291 12 C 3.566922 2.870805 6.372484 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956144 4.172820 6.377736 2.799779 5.006340 15 C 1.746747 4.157364 7.813504 2.987878 4.299690 16 C 5.211776 1.353031 3.584286 3.724781 3.277182 17 C 6.212558 3.612753 3.610055 2.753478 3.645582 18 C 2.536693 6.244591 9.935618 4.328065 5.669016 19 C 6.519911 2.337806 2.341775 4.861211 4.316177 20 C 7.362220 4.107718 2.351574 4.142671 4.605206 21 C 5.809639 3.367905 5.782852 4.225865 1.342880 22 C 1.716806 5.992022 10.115675 5.054769 5.811233 23 C 7.466645 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622739 11.090075 5.126009 6.662993 25 C 7.005429 4.981717 6.184920 4.081601 2.085482 26 C 4.705202 8.715013 12.394940 6.497356 7.808594 27 C 4.970297 8.032266 11.015270 4.836773 6.740844 28 C 6.079880 9.986988 13.495269 7.421597 8.845333 29 C 6.288640 9.395383 12.235318 6.015406 7.915650 30 C 6.759823 10.292413 13.422927 7.214649 8.892837 31 C 8.194242 11.690374 14.688107 8.451431 10.151086 32 H 2.793710 2.403872 6.051801 3.302107 4.047824 33 H 3.273688 3.865683 7.412433 2.531467 2.079011 34 H 3.199758 2.277824 6.434239 3.347908 2.061010 35 H 4.393190 4.995825 6.931926 2.490730 5.181116 36 H 4.824824 4.002507 5.448211 3.092610 5.134732 37 H 3.899059 4.710874 7.070242 3.825006 5.915945 38 H 5.158976 4.537570 6.337802 0.973316 2.544872 39 H 6.411977 4.488120 4.496153 2.343316 3.922851 40 H 6.935424 2.581013 2.606578 5.831134 4.981806 41 H 8.315987 5.190557 2.588100 4.773247 5.439622 42 H 5.661328 2.944496 5.835833 4.871677 2.129410 43 H 2.453881 6.796431 11.073647 6.086777 6.607569 44 H 7.963908 5.981771 6.604986 4.685678 3.126034 45 H 4.432968 8.691958 12.632991 6.992761 8.047756 46 H 4.894652 7.403084 10.085800 3.900432 6.063337 47 H 6.784591 10.851965 14.493274 8.464250 9.762371 48 H 7.113973 9.871676 12.354618 6.178091 8.226016 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611177 10.902674 12.985797 0.000000 10 C 3.205331 2.970244 4.412363 10.351125 0.000000 11 C 2.485347 4.469580 5.834886 10.037403 1.556069 12 C 3.566359 2.425563 3.601388 10.410753 1.547609 13 C 4.643620 3.297729 4.153460 11.780601 1.531774 14 C 2.987993 5.397704 6.898523 10.049446 2.544865 15 C 1.294501 4.942173 6.467514 8.865515 2.532862 16 C 5.508531 4.078369 4.235194 12.891528 2.562597 17 C 5.449509 3.635226 4.542445 12.150157 2.549900 18 C 1.380016 6.078980 7.825420 6.863330 4.397176 19 C 6.835042 4.971988 4.698919 14.184700 3.855128 20 C 6.786622 4.604016 4.979388 13.503177 3.841003 21 C 6.079011 2.198654 1.320684 12.456296 3.526887 22 C 2.314560 6.480237 7.924101 7.766403 4.755470 23 C 7.359869 5.167318 5.032528 14.436652 4.321898 24 C 2.458056 6.843441 8.752868 5.388561 5.513375 25 C 6.515961 1.322263 1.354851 12.049950 4.072486 26 C 3.737741 8.043845 9.864807 4.831550 6.804798 27 C 2.835346 6.651572 8.744725 4.834892 5.564802 28 C 4.874566 8.926786 10.836605 3.508616 7.905922 29 C 4.219616 7.691448 9.824754 3.511104 6.863618 30 C 5.067176 8.769288 10.818361 2.596150 7.931463 31 C 6.471570 9.923988 11.998176 1.157623 9.260201 32 H 3.327837 4.937876 5.917109 10.937142 2.141790 33 H 3.002242 2.717940 4.206453 9.429646 2.157012 34 H 3.964600 3.301471 3.915741 11.013531 2.200144 35 H 2.736646 5.324758 7.090382 9.246033 2.805020 36 H 4.026041 5.483462 6.792517 11.004293 2.764260 37 H 3.218084 6.405809 7.851963 10.085276 3.493645 38 H 3.784056 2.055597 4.157056 9.697103 1.936053 39 H 5.210009 3.597032 4.929407 11.436030 2.718803 40 H 7.577492 5.771718 5.173994 15.033763 4.716347 41 H 7.525437 5.224020 5.630752 13.908303 4.716928 42 H 6.375698 3.225888 2.152638 13.012983 3.915713 43 H 3.356719 7.309272 8.648348 7.730723 5.766033 44 H 7.252697 2.101676 2.149233 12.298717 4.911054 45 H 4.091024 8.444831 10.107066 5.636525 7.095205 46 H 2.457838 5.881222 8.038412 5.657044 4.773997 47 H 5.840958 9.887235 11.734319 3.484613 8.890313 48 H 4.855246 7.832867 10.030369 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865574 4.488805 17 C 3.540492 3.665218 1.395353 3.578470 4.884585 18 C 3.669232 4.397523 5.873518 4.266994 2.215827 19 C 4.443189 4.373028 2.449141 4.878722 5.823142 20 C 4.715150 4.820699 2.436212 4.643477 6.139190 21 C 4.798992 2.529501 3.432460 6.006842 5.383478 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054974 5.078533 2.790128 5.177282 6.507900 24 C 4.935173 5.536385 7.009760 5.305172 3.583005 25 C 5.598202 3.471375 4.013399 6.513572 6.174339 26 C 6.157034 6.686669 8.308599 6.563306 4.720354 27 C 5.212391 5.775185 7.007561 5.349936 4.119445 28 C 7.349311 7.819744 9.410525 7.634259 5.969769 29 C 6.575059 7.053761 8.279942 6.615473 5.505195 30 C 7.528948 7.979792 9.398251 7.657100 6.297704 31 C 8.912521 9.315666 10.705811 8.968471 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176292 2.632272 34 H 2.720488 1.090097 2.898703 4.205174 3.013697 35 H 2.156734 4.157002 3.525820 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754800 3.745028 39 H 3.719519 3.919083 2.131040 3.554151 4.901274 40 H 5.164357 5.043936 3.425743 5.676786 6.473862 41 H 5.594654 5.741798 3.423487 5.334119 6.994419 42 H 4.941546 2.862909 3.749474 6.235362 5.514697 43 H 4.949763 5.344545 7.149275 5.826935 3.494838 44 H 6.458263 4.454275 4.801491 7.240111 7.034437 45 H 6.335088 6.866033 8.578384 6.859848 4.841219 46 H 4.560333 5.158786 6.151007 4.602041 3.712582 47 H 8.289511 8.732498 10.400807 8.605181 6.867504 48 H 7.044919 7.487000 8.529244 6.954253 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765456 0.000000 19 C 1.383640 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394164 4.197583 6.839881 4.125334 4.818379 22 C 6.637255 7.242009 1.368108 7.991669 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897040 7.742090 1.474970 9.246082 9.113564 25 C 4.527223 4.172316 7.361971 5.128003 4.806492 26 C 9.113400 9.103346 2.508848 10.476015 10.470329 27 C 8.079064 7.506725 2.481873 9.378410 8.881038 28 C 10.306380 10.094898 3.779219 11.661052 11.474072 29 C 9.400932 8.676623 3.761310 10.682298 10.038921 30 C 10.435758 9.905008 4.267204 11.755363 11.279624 31 C 11.788891 11.129904 5.705714 13.093349 12.493642 32 H 2.764007 3.827936 4.316423 3.978453 4.790753 33 H 4.121785 4.472364 3.626676 5.449166 5.724483 34 H 2.942639 4.214242 4.642630 4.232654 5.214969 35 H 4.577632 3.786324 4.055881 5.598628 4.952851 36 H 3.417957 2.943269 5.331436 4.193488 3.797781 37 H 4.595764 4.579255 4.296015 5.552204 5.533384 38 H 3.969429 2.874381 4.901457 5.023335 4.187872 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323658 4.700017 7.061384 3.989036 5.211882 43 H 7.551025 8.276482 2.211949 8.896368 9.535872 44 H 5.402219 4.693557 8.106451 5.875223 5.211910 45 H 9.239816 9.497025 2.735936 10.604701 10.837897 46 H 7.305298 6.537652 2.666694 8.560532 7.901790 47 H 11.245057 11.130000 4.657203 12.608256 12.507583 48 H 9.738720 8.758997 4.631821 10.965083 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763860 8.815012 0.000000 24 C 7.894081 2.538500 9.762658 0.000000 25 C 2.088158 7.684536 5.228541 8.128330 0.000000 26 C 8.980093 3.028771 11.066724 1.400548 9.295073 27 C 8.047117 3.765218 9.704332 1.400289 7.931177 28 C 10.048149 4.410189 12.167559 2.421230 10.159184 29 C 9.221484 4.947470 10.938260 2.420434 8.923958 30 C 10.157319 5.207353 12.109943 2.792413 9.990664 31 C 11.415333 6.621860 13.386675 4.230940 11.103742 32 H 4.775942 4.234027 4.824283 5.696455 5.927204 33 H 3.249912 3.800406 6.104909 4.647104 3.886486 34 H 2.646205 4.410897 5.194185 5.927446 4.133392 35 H 6.317108 4.857264 5.723641 4.842781 6.503510 36 H 5.993551 5.800001 4.322666 6.365263 6.457586 37 H 6.880164 4.686018 5.939097 5.334322 7.534551 38 H 3.771899 5.611259 5.075617 5.596465 3.255609 39 H 4.695361 7.212745 3.374477 7.350508 4.263941 40 H 4.572078 8.505803 2.162048 9.972977 5.820619 41 H 5.659599 9.383926 2.139944 9.782494 5.328597 42 H 1.081186 6.830476 4.884104 8.231072 3.149098 43 H 7.528467 1.079716 9.783713 2.942529 8.467959 44 H 3.131976 8.537512 5.763326 8.743885 1.080287 45 H 9.133780 2.734613 11.312907 2.160692 9.671327 46 H 7.397585 4.023475 8.789965 2.144554 7.166108 47 H 10.926211 5.077213 13.163929 3.406425 11.098891 48 H 9.545791 5.889416 11.089656 3.405707 9.021102 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076548 7.522087 8.388423 33 H 5.755042 4.908975 6.846513 6.150345 7.016330 34 H 6.962530 6.385349 8.189900 7.704121 8.516582 35 H 6.162567 4.636107 7.099728 5.818030 6.952370 36 H 7.643251 6.328627 8.696052 7.561448 8.660598 37 H 6.466086 5.532123 7.557663 6.772078 7.691298 38 H 6.936989 5.226515 7.792181 6.311375 7.520281 39 H 8.741375 6.936250 9.624975 8.014154 9.302242 40 H 11.144686 10.212318 12.378211 11.543040 12.560928 41 H 11.163377 9.420719 12.093976 10.500040 11.792800 42 H 9.247428 8.547051 10.396162 9.777011 10.636697 43 H 2.923154 4.302697 4.254191 5.302106 5.282167 44 H 9.916590 8.402485 10.679082 9.285001 10.390048 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339903 3.341170 0.000000 34 H 9.893772 2.573865 1.783483 0.000000 35 H 8.200750 3.061796 4.238086 4.687724 0.000000 36 H 9.943493 2.509401 4.736684 4.532750 1.778523 37 H 9.003766 2.491902 4.900985 4.835081 1.775137 38 H 8.697807 4.037876 2.548375 3.499532 3.434278 39 H 10.458435 4.277042 4.511725 4.671532 3.439440 40 H 13.925410 4.518387 6.127528 4.698699 6.488564 41 H 12.943053 5.762686 6.580692 6.223680 5.501808 42 H 11.942017 4.683711 3.643009 2.539144 6.703824 43 H 6.625249 5.171889 4.617363 5.172898 5.919774 44 H 11.413935 6.866885 4.775143 5.184956 7.118378 45 H 4.588771 6.832747 5.972475 6.974406 6.619820 46 H 4.605526 5.574610 4.396584 5.879901 3.792288 47 H 2.671226 8.955805 7.747473 9.034548 8.115542 48 H 2.672554 8.056062 6.631153 8.241800 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791465 0.000000 39 H 3.052534 4.605683 2.415217 0.000000 40 H 5.022581 6.229381 5.996726 4.954909 0.000000 41 H 4.444063 6.216185 4.751085 2.506494 4.295010 42 H 6.219129 6.998030 4.581583 5.354649 4.198499 43 H 6.846021 5.664848 6.588540 8.267690 9.343632 44 H 7.141370 8.294926 3.774565 4.628937 6.596011 45 H 7.947509 6.666716 7.464459 9.247002 11.185452 46 H 5.505022 4.936371 4.299008 5.911041 9.446105 47 H 9.679185 8.465186 8.829147 10.685883 13.288407 48 H 7.813033 7.194289 6.398710 7.991251 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138582 0.000000 43 H 10.425420 7.478769 0.000000 44 H 5.536348 4.164859 9.324069 0.000000 45 H 11.601788 9.278572 2.277360 10.372168 0.000000 46 H 8.396541 7.964858 4.766841 7.606847 4.292403 47 H 13.148098 11.227578 4.714401 11.628742 2.464817 48 H 10.444489 10.192774 6.321581 9.266655 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959304130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000009 -0.000002897 -0.000001602 2 9 -0.000000040 -0.000002306 -0.000001054 3 9 0.000000228 0.000001150 -0.000001362 4 8 0.000000096 0.000001292 0.000000437 5 7 0.000000006 -0.000001167 0.000002312 6 7 0.000000055 -0.000000223 -0.000001072 7 7 -0.000000206 0.000000403 0.000003029 8 7 -0.000000192 -0.000001220 0.000003757 9 7 0.000000025 0.000002489 0.000001511 10 6 0.000000099 0.000000063 -0.000000272 11 6 0.000000145 -0.000000458 -0.000001724 12 6 -0.000000106 -0.000001333 0.000000973 13 6 0.000000170 0.000000372 -0.000000460 14 6 0.000000235 0.000000980 -0.000002758 15 6 0.000000003 -0.000001000 -0.000001410 16 6 -0.000000098 -0.000000856 -0.000000813 17 6 -0.000000043 0.000001822 -0.000000526 18 6 -0.000000009 -0.000001082 -0.000000744 19 6 0.000000024 -0.000000614 -0.000001303 20 6 0.000000116 0.000002092 -0.000000573 21 6 -0.000000573 -0.000001705 0.000002751 22 6 -0.000000089 -0.000002555 -0.000001110 23 6 0.000000109 0.000000894 -0.000001168 24 6 0.000000009 -0.000000289 -0.000000273 25 6 -0.000000301 0.000000138 0.000004232 26 6 0.000000000 -0.000001049 -0.000000339 27 6 0.000000048 0.000001244 0.000000177 28 6 -0.000000011 -0.000000333 0.000000107 29 6 0.000000063 0.000001955 0.000000645 30 6 -0.000000004 0.000001138 0.000000683 31 6 0.000000055 0.000002006 0.000001140 32 1 0.000000043 -0.000001317 -0.000002204 33 1 -0.000000107 -0.000001300 0.000001399 34 1 -0.000000175 -0.000002449 0.000000559 35 1 0.000000229 0.000001895 -0.000002258 36 1 0.000000223 0.000001427 -0.000003007 37 1 0.000000262 0.000000653 -0.000003851 38 1 -0.000000068 0.000001484 0.000001485 39 1 0.000000150 0.000002747 -0.000000006 40 1 0.000000028 -0.000001544 -0.000001585 41 1 0.000000211 0.000003243 -0.000000495 42 1 -0.000000272 -0.000003005 0.000002254 43 1 -0.000000116 -0.000003502 -0.000001043 44 1 -0.000000216 0.000000944 0.000004990 45 1 -0.000000066 -0.000002219 -0.000000796 46 1 0.000000043 0.000001804 0.000000218 47 1 -0.000000057 -0.000000927 0.000000065 48 1 0.000000086 0.000003116 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004990 RMS 0.000001448 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 0.000000069 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= 1.36D-12 DEPred=-3.83D-12 R=-3.56D-01 Trust test=-3.56D-01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00266 0.00330 0.00400 0.00599 0.00762 Eigenvalues --- 0.00895 0.01076 0.01340 0.01450 0.01508 Eigenvalues --- 0.01630 0.01832 0.01933 0.02097 0.02120 Eigenvalues --- 0.02150 0.02156 0.02184 0.02189 0.02196 Eigenvalues --- 0.02209 0.02213 0.02221 0.02233 0.02239 Eigenvalues --- 0.02270 0.02274 0.02281 0.02304 0.02465 Eigenvalues --- 0.02505 0.02621 0.02812 0.03069 0.04035 Eigenvalues --- 0.04667 0.04900 0.05236 0.05422 0.05549 Eigenvalues --- 0.05651 0.05776 0.05950 0.06639 0.06728 Eigenvalues --- 0.07472 0.08319 0.08431 0.09302 0.12665 Eigenvalues --- 0.14715 0.15554 0.15935 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16062 0.16071 0.16255 0.16672 0.17126 Eigenvalues --- 0.17699 0.19682 0.20897 0.21967 0.22302 Eigenvalues --- 0.22627 0.23100 0.23494 0.24087 0.24136 Eigenvalues --- 0.24338 0.24691 0.24926 0.25017 0.25118 Eigenvalues --- 0.25590 0.25905 0.25951 0.26256 0.27648 Eigenvalues --- 0.28682 0.28727 0.29417 0.30253 0.31627 Eigenvalues --- 0.32632 0.33463 0.34102 0.34318 0.34513 Eigenvalues --- 0.34546 0.34579 0.34688 0.34958 0.35232 Eigenvalues --- 0.35459 0.35481 0.35532 0.35610 0.35625 Eigenvalues --- 0.35693 0.35822 0.35955 0.36140 0.36344 Eigenvalues --- 0.37617 0.39874 0.41240 0.42018 0.42812 Eigenvalues --- 0.43158 0.44041 0.44805 0.45820 0.46379 Eigenvalues --- 0.46647 0.46850 0.47486 0.47516 0.47818 Eigenvalues --- 0.48080 0.49547 0.50047 0.51536 0.52771 Eigenvalues --- 0.52968 0.53850 0.56253 0.56772 0.61702 Eigenvalues --- 0.64646 0.69884 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.06059330D-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= 2.66173480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 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-2.91288 D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00001 -0.00001 -3.03431 D49 0.11121 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 -0.00000 0.00000 -0.00001 -0.00001 1.19180 D51 -1.94587 -0.00000 0.00000 -0.00001 -0.00001 -1.94588 D52 -0.92686 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11030 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 -0.00002 -0.00002 1.86288 D64 -1.27582 -0.00000 0.00000 -0.00002 -0.00002 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D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00001 0.00001 -2.95247 D90 0.18955 -0.00000 0.00000 0.00000 0.00000 0.18955 D91 0.19919 -0.00000 0.00000 0.00000 0.00000 0.19919 D92 -2.94197 -0.00000 0.00000 -0.00000 -0.00000 -2.94197 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000036 0.000004 NO Predicted change in Energy=-2.248360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575244 2.611122 2 9 0 -3.549029 -0.892841 1.752675 3 9 0 -6.948387 -0.977065 -1.461370 4 8 0 -0.786719 0.285453 -1.240511 5 7 0 -2.176600 2.001766 0.771973 6 7 0 1.562171 -1.048750 0.241949 7 7 0 -1.970214 2.735674 -0.340479 8 7 0 -3.793279 3.475011 0.761721 9 7 0 8.674554 0.822482 -1.718279 10 6 0 -1.503635 -0.190076 -0.129137 11 6 0 -0.871353 -1.552345 0.278038 12 6 0 -1.367136 0.826956 1.029357 13 6 0 -2.977646 -0.400921 -0.488537 14 6 0 -0.777677 -2.496294 -0.923292 15 6 0 0.491064 -1.368072 0.895015 16 6 0 -3.933646 -0.747359 0.463645 17 6 0 -3.427244 -0.257156 -1.801627 18 6 0 2.658349 -0.942772 1.073577 19 6 0 -5.271761 -0.946271 0.173221 20 6 0 -4.761789 -0.448908 -2.146746 21 6 0 -3.273839 2.445876 1.406135 22 6 0 2.401171 -1.189133 2.394519 23 6 0 -5.660457 -0.789944 -1.148840 24 6 0 3.961486 -0.574988 0.488678 25 6 0 -2.963057 3.608061 -0.300659 26 6 0 5.147302 -0.667904 1.228097 27 6 0 4.015783 -0.122135 -0.835250 28 6 0 6.361376 -0.307443 0.665598 29 6 0 5.226193 0.239248 -1.407645 30 6 0 6.402995 0.149062 -0.656902 31 6 0 7.661399 0.522188 -1.245594 32 1 0 -1.530169 -1.985180 1.038836 33 1 0 -0.318878 1.128069 1.100314 34 1 0 -1.690858 0.404715 1.980792 35 1 0 -0.106671 -2.071746 -1.670547 36 1 0 -1.762964 -2.646158 -1.370729 37 1 0 -0.385878 -3.465395 -0.607110 38 1 0 -1.007184 1.226969 -1.351357 39 1 0 -2.700772 0.003026 -2.562543 40 1 0 -5.980666 -1.210197 0.947658 41 1 0 -5.109310 -0.338288 -3.166662 42 1 0 -3.641043 1.995444 2.317856 43 1 0 3.078630 -1.157001 3.234639 44 1 0 -3.084668 4.365046 -1.061714 45 1 0 5.127633 -1.037418 2.247897 46 1 0 3.095207 -0.057297 -1.403588 47 1 0 7.278751 -0.382230 1.238567 48 1 0 5.267635 0.592300 -2.431982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429358 0.000000 3 F 8.723053 4.678976 0.000000 4 O 4.542639 4.240035 6.293558 0.000000 5 N 4.969728 3.350236 6.052371 2.987908 0.000000 6 N 2.561670 5.332069 8.679633 3.081407 4.854377 7 N 5.886798 4.476614 6.310549 2.866061 1.348617 8 N 7.035482 4.485508 5.892182 4.818882 2.187283 9 N 9.349406 12.822083 15.728339 9.488537 11.195517 10 C 3.804276 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347191 2.385510 3.818291 12 C 3.566905 2.870809 6.372485 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415934 2.829040 14 C 3.956152 4.172799 6.377715 2.799790 5.006341 15 C 1.746748 4.157375 7.813505 2.987867 4.299695 16 C 5.211788 1.353032 3.584286 3.724782 3.277189 17 C 6.212559 3.612753 3.610054 2.753479 3.645580 18 C 2.536693 6.244614 9.935618 4.328053 5.669039 19 C 6.519927 2.337806 2.341775 4.861212 4.316184 20 C 7.362226 4.107718 2.351574 4.142672 4.605207 21 C 5.809631 3.367915 5.782855 4.225865 1.342881 22 C 1.716806 5.992047 10.115685 5.054749 5.811237 23 C 7.466657 3.589918 1.338451 4.991814 4.860085 24 C 3.983416 7.622765 11.090071 5.126003 6.663034 25 C 7.005408 4.981732 6.184940 4.081604 2.085482 26 C 4.705202 8.715042 12.394939 6.497348 7.808632 27 C 4.970297 8.032292 11.015260 4.836775 6.740900 28 C 6.079880 9.987019 13.495265 7.421593 8.845383 29 C 6.288640 9.395411 12.235305 6.015412 7.915715 30 C 6.759824 10.292443 13.422918 7.214651 8.892899 31 C 8.194243 11.690407 14.688096 8.451436 10.151155 32 H 2.793713 2.403864 6.051810 3.302108 4.047817 33 H 3.273655 3.865685 7.412435 2.531470 2.079011 34 H 3.199756 2.277826 6.434237 3.347908 2.061009 35 H 4.393197 4.995807 6.931894 2.490739 5.181121 36 H 4.824830 4.002474 5.448183 3.092629 5.134731 37 H 3.899073 4.710853 7.070224 3.825013 5.915945 38 H 5.158951 4.537574 6.337804 0.973316 2.544872 39 H 6.411972 4.488120 4.496153 2.343316 3.922846 40 H 6.935444 2.581013 2.606578 5.831135 4.981816 41 H 8.315990 5.190557 2.588100 4.773248 5.439622 42 H 5.661329 2.944501 5.835828 4.871675 2.129410 43 H 2.453882 6.796459 11.073660 6.086754 6.607570 44 H 7.963883 5.981788 6.605012 4.685682 3.126034 45 H 4.432967 8.691985 12.632994 6.992749 8.047783 46 H 4.894652 7.403107 10.085787 3.900439 6.063395 47 H 6.784592 10.851997 14.493272 8.464244 9.762418 48 H 7.113974 9.871704 12.354601 6.178103 8.226090 6 7 8 9 10 6 N 0.000000 7 N 5.209494 0.000000 8 N 7.029610 2.255001 0.000000 9 N 7.611175 10.902739 12.985883 0.000000 10 C 3.205338 2.970248 4.412364 10.351144 0.000000 11 C 2.485347 4.469582 5.834888 10.037401 1.556069 12 C 3.566388 2.425563 3.601388 10.410815 1.547609 13 C 4.643622 3.297737 4.153463 11.780608 1.531774 14 C 2.987985 5.397713 6.898522 10.049424 2.544865 15 C 1.294501 4.942173 6.467521 8.865514 2.532862 16 C 5.508538 4.078382 4.235205 12.891544 2.562598 17 C 5.449503 3.635233 4.542445 12.150147 2.549900 18 C 1.380016 6.078990 7.825444 6.863330 4.397180 19 C 6.835045 4.972003 4.698934 14.184708 3.855129 20 C 6.786615 4.604026 4.979391 13.503160 3.841003 21 C 6.079040 2.198654 1.320684 12.456382 3.526886 22 C 2.314560 6.480226 7.924108 7.766404 4.755467 23 C 7.359866 5.167332 5.032538 14.436644 4.321898 24 C 2.458056 6.843468 8.752910 5.388561 5.513384 25 C 6.515980 1.322263 1.354851 12.050024 4.072489 26 C 3.737740 8.043868 9.864849 4.831551 6.804805 27 C 2.835346 6.651619 8.744783 4.834892 5.564818 28 C 4.874565 8.926822 10.836661 3.508616 7.905933 29 C 4.219615 7.691506 9.824825 3.511103 6.863635 30 C 5.067175 8.769339 10.818430 2.596150 7.931479 31 C 6.471570 9.924048 11.998255 1.157623 9.260219 32 H 3.327837 4.937875 5.917106 10.937139 2.141790 33 H 3.002278 2.717938 4.206453 9.429722 2.157013 34 H 3.964635 3.301471 3.915741 11.013601 2.200143 35 H 2.736639 5.324769 7.090383 9.246012 2.805020 36 H 4.026035 5.483474 6.792513 11.004273 2.764262 37 H 3.218069 6.405815 7.851963 10.085237 3.493645 38 H 3.784059 2.055600 4.157057 9.697127 1.936053 39 H 5.209999 3.597033 4.929400 11.436010 2.718803 40 H 7.577498 5.771734 5.174013 15.033778 4.716348 41 H 7.525426 5.224028 5.630753 13.908274 4.716928 42 H 6.375730 3.225888 2.152639 13.013076 3.915710 43 H 3.356719 7.309256 8.648353 7.730725 5.766029 44 H 7.252712 2.101675 2.149233 12.298786 4.911059 45 H 4.091024 8.444841 10.107097 5.636526 7.095209 46 H 2.457838 5.881274 8.038471 5.657044 4.774014 47 H 5.840957 9.887268 11.734374 3.484614 8.890323 48 H 4.855246 7.832937 10.030450 3.488474 7.194811 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069114 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865554 4.488811 17 C 3.540494 3.665216 1.395354 3.578466 4.884583 18 C 3.669232 4.397548 5.873521 4.266989 2.215828 19 C 4.443186 4.373030 2.449141 4.878699 5.823148 20 C 4.715151 4.820698 2.436212 4.643466 6.139189 21 C 4.798991 2.529502 3.432458 6.006838 5.383488 22 C 3.914183 4.486471 6.153451 4.777197 2.434962 23 C 5.054973 5.078534 2.790128 5.177262 6.507902 24 C 4.935173 5.536424 7.009765 5.305162 3.583005 25 C 5.598205 3.471375 4.013408 6.513578 6.174341 26 C 6.157033 6.686705 8.308604 6.563296 4.720354 27 C 5.212390 5.775237 7.007566 5.349920 4.119445 28 C 7.349310 7.819788 9.410531 7.634246 5.969768 29 C 6.575059 7.053819 8.279948 6.615454 5.505195 30 C 7.528947 7.979846 9.398258 7.657083 6.297704 31 C 8.912519 9.315725 10.705818 8.968451 7.718095 32 H 1.095536 2.816874 2.633996 2.162737 2.118228 33 H 2.857619 1.092954 3.454172 4.176300 2.632275 34 H 2.720486 1.090097 2.898700 4.205171 3.013714 35 H 2.156734 4.157010 3.525805 1.090357 2.726638 36 H 2.170214 4.240237 2.700890 1.092451 3.442054 37 H 2.163084 4.697358 4.015261 1.092078 2.724733 38 H 3.224587 2.440773 2.697629 3.754809 3.745019 39 H 3.719523 3.919080 2.131041 3.554157 4.901268 40 H 5.164352 5.043939 3.425743 5.676759 6.473869 41 H 5.594655 5.741797 3.423487 5.334111 6.994416 42 H 4.941543 2.862908 3.749467 6.235352 5.514710 43 H 4.949763 5.344548 7.149278 5.826938 3.494838 44 H 6.458267 4.454276 4.801502 7.240121 7.034436 45 H 6.335087 6.866058 8.578388 6.859842 4.841218 46 H 4.560333 5.158841 6.151011 4.602023 3.712583 47 H 8.289510 8.732540 10.400813 8.605168 6.867504 48 H 7.044919 7.487064 8.529251 6.954232 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623037 6.765450 0.000000 19 C 1.383641 2.788753 7.981059 0.000000 20 C 2.754820 1.391721 8.103878 2.426868 0.000000 21 C 3.394170 4.197577 6.839912 4.125340 4.818375 22 C 6.637270 7.242005 1.368108 7.991685 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897054 7.742083 1.474970 9.246091 9.113555 25 C 4.527238 4.172322 7.361984 5.128022 4.806503 26 C 9.113415 9.103339 2.508848 10.476026 10.470321 27 C 8.079076 7.506715 2.481873 9.378416 8.881023 28 C 10.306396 10.094890 3.779219 11.661064 11.474062 29 C 9.400945 8.676613 3.761310 10.682304 10.038905 30 C 10.435773 9.904999 4.267204 11.755372 11.279610 31 C 11.788907 11.129894 5.705714 13.093358 12.493626 32 H 2.764009 3.827949 4.316423 3.978458 4.790766 33 H 4.121787 4.472365 3.626704 5.449168 5.724484 34 H 2.942637 4.214239 4.642668 4.232652 5.214966 35 H 4.577610 3.786308 4.055877 5.598600 4.952827 36 H 3.417927 2.943269 5.331432 4.193453 3.797771 37 H 4.595748 4.579255 4.296005 5.552184 5.533378 38 H 3.969431 2.874380 4.901450 5.023338 4.187872 39 H 3.352741 1.083720 6.544928 3.872409 2.150563 40 H 2.153782 3.871281 8.644071 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323656 4.700006 7.061422 3.989034 5.211872 43 H 7.551042 8.276479 2.211949 8.896388 9.535873 44 H 5.402237 4.693568 8.106457 5.875247 5.211927 45 H 9.239831 9.497019 2.735936 10.604714 10.837892 46 H 7.305308 6.537641 2.666694 8.560534 7.901774 47 H 11.245073 11.129993 4.657203 12.608268 12.507573 48 H 9.738733 8.758986 4.631821 10.965087 10.087359 21 22 23 24 25 21 C 0.000000 22 C 6.811456 0.000000 23 C 4.763862 8.815021 0.000000 24 C 7.894129 2.538501 9.762656 0.000000 25 C 2.088158 7.684529 5.228558 8.128360 0.000000 26 C 8.980142 3.028772 11.066724 1.400548 9.295100 27 C 8.047178 3.765218 9.704326 1.400290 7.931226 28 C 10.048210 4.410189 12.167558 2.421230 10.159226 29 C 9.221556 4.947471 10.938252 2.420435 8.924019 30 C 10.157391 5.207354 12.109938 2.792413 9.990721 31 C 11.415414 6.621861 13.386669 4.230940 11.103809 32 H 4.775935 4.234029 4.824292 5.696454 5.927204 33 H 3.249913 3.800402 6.104911 4.647151 3.886485 34 H 2.646205 4.410920 5.194183 5.927496 4.133392 35 H 6.317107 4.857266 5.723612 4.842772 6.503517 36 H 5.993541 5.800002 4.322640 6.365255 6.457594 37 H 6.880160 4.686020 5.939082 5.334302 7.534556 38 H 3.771899 5.611240 5.075618 5.596468 3.255611 39 H 4.695352 7.212733 3.374477 7.350492 4.263941 40 H 4.572088 8.505824 2.162048 9.972991 5.820641 41 H 5.659593 9.383922 2.139944 9.782478 5.328606 42 H 1.081186 6.830502 4.884097 8.231127 3.149098 43 H 7.528481 1.079716 9.783725 2.942529 8.467947 44 H 3.131976 8.537498 5.763350 8.743908 1.080287 45 H 9.133818 2.734613 11.312911 2.160692 9.671342 46 H 7.397646 4.023475 8.789956 2.144554 7.166161 47 H 10.926272 5.077214 13.163929 3.406425 11.098930 48 H 9.545871 5.889417 11.089645 3.405707 9.021177 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143348 8.076546 7.522086 8.388421 33 H 5.755083 4.909043 6.846566 6.150420 7.016398 34 H 6.962578 6.385407 8.189956 7.704185 8.516645 35 H 6.162560 4.636091 7.099716 5.818011 6.952353 36 H 7.643243 6.328614 8.696040 7.561431 8.660582 37 H 6.466068 5.532094 7.557638 6.772044 7.691266 38 H 6.936990 5.226533 7.792188 6.311398 7.520299 39 H 8.741360 6.936232 9.624958 8.014135 9.302223 40 H 11.144703 10.212328 12.378228 11.543051 12.560942 41 H 11.163362 9.420697 12.093957 10.500014 11.792776 42 H 9.247487 8.547117 10.396231 9.777088 10.636776 43 H 2.923155 4.302698 4.254192 5.302107 5.282168 44 H 9.916610 8.402529 10.679115 9.285057 10.390098 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339975 3.341156 0.000000 34 H 9.893840 2.573849 1.783483 0.000000 35 H 8.200731 3.061797 4.238103 4.687727 0.000000 36 H 9.943475 2.509400 4.736689 4.532739 1.778523 37 H 9.003730 2.491903 4.900989 4.835077 1.775137 38 H 8.697829 4.037875 2.548378 3.499533 3.434287 39 H 10.458416 4.277056 4.511725 4.671529 3.439432 40 H 13.925425 4.518389 6.127531 4.698698 6.488535 41 H 12.943026 5.762700 6.580693 6.223677 5.501784 42 H 11.942104 4.683700 3.643011 2.539144 6.703818 43 H 6.625250 5.171891 4.617354 5.172920 5.919777 44 H 11.413997 6.866887 4.775142 5.184956 7.118387 45 H 4.588771 6.832745 5.972500 6.974447 6.619816 46 H 4.605526 5.574610 4.396657 5.879958 3.792268 47 H 2.671225 8.955803 7.747521 9.034603 8.115532 48 H 2.672553 8.056061 6.631236 8.241868 6.046494 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946225 4.791472 0.000000 39 H 3.052553 4.605691 2.415212 0.000000 40 H 5.022541 6.229356 5.996730 4.954909 0.000000 41 H 4.444060 6.216181 4.751084 2.506493 4.295010 42 H 6.219109 6.998020 4.581582 5.354637 4.198502 43 H 6.846023 5.664851 6.588516 8.267677 9.343659 44 H 7.141385 8.294934 3.774568 4.628940 6.596037 45 H 7.947504 6.666704 7.464452 9.246987 11.185472 46 H 5.505007 4.936341 4.299032 5.911023 9.446111 47 H 9.679173 8.465162 8.829152 10.685866 13.288427 48 H 7.813014 7.194251 6.398742 7.991232 11.882560 41 42 43 44 45 41 H 0.000000 42 H 6.138571 0.000000 43 H 10.425416 7.478797 0.000000 44 H 5.536364 4.164860 9.324050 0.000000 45 H 11.601776 9.278621 2.277361 10.372175 0.000000 46 H 8.396516 7.964920 4.766841 7.606896 4.292403 47 H 13.148080 11.227648 4.714402 11.628773 2.464818 48 H 10.444459 10.192856 6.321582 9.266726 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5945197563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3390 444. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000052 -0.000003020 -0.000001668 2 9 -0.000000102 -0.000002235 -0.000001161 3 9 -0.000000003 0.000001155 -0.000001391 4 8 -0.000000122 0.000001398 0.000000443 5 7 -0.000000355 -0.000000974 0.000002282 6 7 0.000000206 -0.000000233 -0.000000988 7 7 0.000000056 0.000000086 0.000003259 8 7 -0.000000404 -0.000001117 0.000004012 9 7 0.000000076 0.000002620 0.000001577 10 6 -0.000000138 -0.000000158 -0.000000009 11 6 -0.000000016 -0.000000332 -0.000001766 12 6 -0.000000182 -0.000001291 0.000000946 13 6 -0.000000070 0.000000388 -0.000000636 14 6 0.000000196 0.000001053 -0.000002771 15 6 0.000000018 -0.000000998 -0.000001308 16 6 0.000000156 -0.000000813 -0.000001001 17 6 0.000000365 0.000001803 -0.000000031 18 6 -0.000000036 -0.000001038 -0.000000907 19 6 0.000000096 -0.000000579 -0.000001189 20 6 0.000000097 0.000002112 -0.000000707 21 6 0.000000042 -0.000001977 0.000002691 22 6 0.000000005 -0.000002624 -0.000001111 23 6 0.000000190 0.000000905 -0.000001013 24 6 -0.000000042 -0.000000289 -0.000000435 25 6 -0.000000380 0.000000043 0.000004056 26 6 -0.000000130 -0.000001076 -0.000000392 27 6 0.000000014 0.000001119 0.000000364 28 6 -0.000000005 -0.000000338 0.000000103 29 6 0.000000068 0.000001966 0.000000702 30 6 0.000000045 0.000001207 0.000000663 31 6 -0.000000039 0.000001901 0.000001049 32 1 0.000000127 -0.000001374 -0.000002299 33 1 -0.000000219 -0.000001244 0.000001371 34 1 -0.000000108 -0.000002369 0.000000459 35 1 0.000000240 0.000001877 -0.000002265 36 1 0.000000307 0.000001422 -0.000002958 37 1 0.000000310 0.000000653 -0.000003888 38 1 0.000000074 0.000001436 0.000001467 39 1 0.000000112 0.000002674 -0.000000047 40 1 0.000000017 -0.000001521 -0.000001594 41 1 0.000000167 0.000003254 -0.000000579 42 1 -0.000000269 -0.000002844 0.000002137 43 1 -0.000000135 -0.000003484 -0.000001027 44 1 -0.000000283 0.000001014 0.000004904 45 1 -0.000000045 -0.000002215 -0.000000785 46 1 0.000000097 0.000001817 0.000000244 47 1 -0.000000029 -0.000000912 0.000000086 48 1 0.000000084 0.000003150 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000067 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= -1.46D-11 DEPred=-2.25D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00261 0.00310 0.00384 0.00642 0.00782 Eigenvalues --- 0.00910 0.01080 0.01348 0.01450 0.01508 Eigenvalues --- 0.01626 0.01828 0.01939 0.02097 0.02118 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02199 Eigenvalues --- 0.02209 0.02212 0.02222 0.02233 0.02240 Eigenvalues --- 0.02267 0.02274 0.02281 0.02304 0.02469 Eigenvalues --- 0.02505 0.02619 0.02821 0.03109 0.04035 Eigenvalues --- 0.04692 0.04892 0.05231 0.05412 0.05553 Eigenvalues --- 0.05651 0.05776 0.05956 0.06643 0.06867 Eigenvalues --- 0.07465 0.08356 0.08428 0.09295 0.12677 Eigenvalues --- 0.14707 0.15536 0.15934 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16062 0.16071 0.16243 0.16672 0.17147 Eigenvalues --- 0.17672 0.19744 0.21029 0.21964 0.22309 Eigenvalues --- 0.22625 0.23073 0.23486 0.24078 0.24142 Eigenvalues --- 0.24428 0.24651 0.24926 0.25012 0.25125 Eigenvalues --- 0.25587 0.25896 0.25928 0.26270 0.27676 Eigenvalues --- 0.28610 0.28708 0.29420 0.30336 0.31632 Eigenvalues --- 0.32679 0.33327 0.34095 0.34324 0.34513 Eigenvalues --- 0.34561 0.34580 0.34740 0.34940 0.35246 Eigenvalues --- 0.35460 0.35483 0.35533 0.35617 0.35626 Eigenvalues --- 0.35692 0.35820 0.35962 0.36139 0.36313 Eigenvalues --- 0.37591 0.39873 0.41259 0.42024 0.42820 Eigenvalues --- 0.43173 0.44049 0.44798 0.45832 0.46373 Eigenvalues --- 0.46646 0.46822 0.47478 0.47554 0.47863 Eigenvalues --- 0.48066 0.49547 0.49928 0.51703 0.52733 Eigenvalues --- 0.53050 0.53834 0.56192 0.56755 0.61681 Eigenvalues --- 0.64440 0.69462 1.30463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.14761381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61475206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 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2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 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0.00000 0.00000 1.26081 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 -0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 -0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12307 D61 1.06003 0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86288 0.00000 0.00000 0.00001 0.00001 1.86289 D64 -1.27584 0.00000 0.00000 0.00001 0.00001 -1.27583 D65 -2.26159 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00001 -0.00001 -2.95248 D90 0.18955 0.00000 0.00000 -0.00001 -0.00001 0.18954 D91 0.19919 0.00000 0.00000 -0.00001 -0.00001 0.19919 D92 -2.94197 0.00000 0.00000 -0.00000 -0.00000 -2.94197 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-1.218567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575284 2.611109 2 9 0 -3.549014 -0.892825 1.752686 3 9 0 -6.948406 -0.977039 -1.461323 4 8 0 -0.786727 0.285431 -1.240534 5 7 0 -2.176577 2.001763 0.771953 6 7 0 1.562167 -1.048760 0.241943 7 7 0 -1.970196 2.735662 -0.340507 8 7 0 -3.793247 3.475018 0.761704 9 7 0 8.674544 0.822541 -1.718244 10 6 0 -1.503635 -0.190088 -0.129150 11 6 0 -0.871356 -1.552359 0.278024 12 6 0 -1.367118 0.826950 1.029337 13 6 0 -2.977650 -0.400925 -0.488534 14 6 0 -0.777680 -2.496305 -0.923308 15 6 0 0.491060 -1.368092 0.895005 16 6 0 -3.933644 -0.747349 0.463659 17 6 0 -3.427259 -0.257164 -1.801621 18 6 0 2.658344 -0.942790 1.073575 19 6 0 -5.271762 -0.946251 0.173250 20 6 0 -4.761810 -0.448907 -2.146726 21 6 0 -3.273806 2.445885 1.406122 22 6 0 2.401164 -1.189167 2.394513 23 6 0 -5.660471 -0.789928 -1.148808 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963034 3.608054 -0.300685 26 6 0 5.147295 -0.667904 1.228105 27 6 0 4.015779 -0.122128 -0.835242 28 6 0 6.361367 -0.307428 0.665613 29 6 0 5.226187 0.239269 -1.407629 30 6 0 6.402987 0.149088 -0.656883 31 6 0 7.661390 0.522232 -1.245567 32 1 0 -1.530175 -1.985195 1.038820 33 1 0 -0.318857 1.128057 1.100281 34 1 0 -1.690832 0.404718 1.980778 35 1 0 -0.106672 -2.071757 -1.670561 36 1 0 -1.762967 -2.646166 -1.370746 37 1 0 -0.385883 -3.465408 -0.607128 38 1 0 -1.007183 1.226949 -1.351379 39 1 0 -2.700793 0.003006 -2.562546 40 1 0 -5.980662 -1.210165 0.947696 41 1 0 -5.109340 -0.338289 -3.166638 42 1 0 -3.641004 1.995463 2.317850 43 1 0 3.078622 -1.157043 3.234635 44 1 0 -3.084649 4.365033 -1.061745 45 1 0 5.127624 -1.037424 2.247902 46 1 0 3.095204 -0.057293 -1.403583 47 1 0 7.278740 -0.382211 1.238585 48 1 0 5.267629 0.592330 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542655 4.240033 6.293557 0.000000 5 N 4.969741 3.350233 6.052366 2.987906 0.000000 6 N 2.561670 5.332057 8.679638 3.081414 4.854360 7 N 5.886816 4.476610 6.310543 2.866057 1.348617 8 N 7.035493 4.485504 5.892172 4.818878 2.187283 9 N 9.349406 12.822059 15.728352 9.488537 11.195466 10 C 3.804282 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127213 6.347192 2.385509 3.818291 12 C 3.566917 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172815 6.377734 2.799780 5.006340 15 C 1.746747 4.157366 7.813504 2.987876 4.299692 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244596 9.935619 4.328064 5.669023 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142670 4.605203 21 C 5.809638 3.367913 5.782849 4.225863 1.342880 22 C 1.716806 5.992026 10.115678 5.054766 5.811235 23 C 7.466647 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622745 11.090075 5.126011 6.663006 25 C 7.005423 4.981728 6.184928 4.081599 2.085482 26 C 4.705202 8.715019 12.394941 6.497356 7.808603 27 C 4.970297 8.032274 11.015271 4.836778 6.740864 28 C 6.079880 9.986995 13.495269 7.421599 8.845346 29 C 6.288640 9.395391 12.235318 6.015412 7.915672 30 C 6.759824 10.292421 13.422927 7.214653 8.892856 31 C 8.194243 11.690383 14.688107 8.451436 10.151107 32 H 2.793711 2.403869 6.051803 3.302107 4.047825 33 H 3.273679 3.865684 7.412433 2.531469 2.079010 34 H 3.199759 2.277824 6.434236 3.347908 2.061010 35 H 4.393193 4.995819 6.931919 2.490729 5.181114 36 H 4.824826 4.002499 5.448208 3.092614 5.134733 37 H 3.899063 4.710870 7.070242 3.825006 5.915945 38 H 5.158968 4.537573 6.337806 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343315 3.922845 40 H 6.935426 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439618 42 H 5.661332 2.944500 5.835823 4.871674 2.129410 43 H 2.453882 6.796436 11.073650 6.086772 6.607569 44 H 7.963901 5.981783 6.604999 4.685677 3.126034 45 H 4.432967 8.691962 12.632993 6.992759 8.047760 46 H 4.894652 7.403092 10.085800 3.900440 6.063360 47 H 6.784591 10.851971 14.493274 8.464250 9.762381 48 H 7.113974 9.871686 12.354617 6.178100 8.226043 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902691 12.985822 0.000000 10 C 3.205334 2.970246 4.412363 10.351133 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566369 2.425563 3.601388 10.410773 1.547609 13 C 4.643622 3.297734 4.153460 11.780606 1.531774 14 C 2.987989 5.397706 6.898522 10.049437 2.544864 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508533 4.078378 4.235201 12.891534 2.562597 17 C 5.449510 3.635229 4.542440 12.150159 2.549900 18 C 1.380016 6.078982 7.825427 6.863330 4.397178 19 C 6.835043 4.971998 4.698926 14.184704 3.855128 20 C 6.786623 4.604021 4.979384 13.503176 3.841003 21 C 6.079021 2.198654 1.320684 12.456322 3.526885 22 C 2.314559 6.480232 7.924104 7.766404 4.755469 23 C 7.359870 5.167326 5.032529 14.436653 4.321898 24 C 2.458056 6.843447 8.752880 5.388561 5.513379 25 C 6.515966 1.322263 1.354851 12.049970 4.072487 26 C 3.737741 8.043847 9.864817 4.831551 6.804800 27 C 2.835346 6.651588 8.744746 4.834892 5.564810 28 C 4.874566 8.926792 10.836619 3.508616 7.905926 29 C 4.219615 7.691466 9.824778 3.511104 6.863626 30 C 5.067176 8.769302 10.818382 2.596150 7.931470 31 C 6.471570 9.924004 11.998199 1.157623 9.260208 32 H 3.327837 4.937879 5.917112 10.937141 2.141791 33 H 3.002254 2.717937 4.206453 9.429670 2.157013 34 H 3.964612 3.301471 3.915742 11.013554 2.200144 35 H 2.736644 5.324757 7.090377 9.246025 2.805019 36 H 4.026039 5.483467 6.792517 11.004286 2.764261 37 H 3.218075 6.405810 7.851964 10.085258 3.493645 38 H 3.784057 2.055595 4.157053 9.697111 1.936053 39 H 5.210009 3.597031 4.929397 11.436029 2.718803 40 H 7.577494 5.771729 5.174004 15.033768 4.716347 41 H 7.525437 5.224023 5.630745 13.908300 4.716928 42 H 6.375710 3.225888 2.152638 13.013013 3.915710 43 H 3.356719 7.309265 8.648350 7.730725 5.766032 44 H 7.252701 2.101676 2.149233 12.298734 4.911056 45 H 4.091025 8.444827 10.107070 5.636526 7.095206 46 H 2.457838 5.881242 8.038436 5.657044 4.774006 47 H 5.840958 9.887238 11.734331 3.484614 8.890316 48 H 4.855246 7.832891 10.030398 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397531 5.873520 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878717 5.823143 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798992 2.529502 3.432457 6.006841 5.383482 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536398 7.009763 5.305167 3.583005 25 C 5.598203 3.471375 4.013404 6.513572 6.174339 26 C 6.157034 6.686678 8.308601 6.563303 4.720354 27 C 5.212390 5.775204 7.007565 5.349926 4.119444 28 C 7.349311 7.819756 9.410528 7.634255 5.969769 29 C 6.575059 7.053782 8.279947 6.615463 5.505194 30 C 7.528947 7.979810 9.398255 7.657092 6.297704 31 C 8.912520 9.315685 10.705815 8.968462 7.718096 32 H 1.095536 2.816884 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632274 34 H 2.720489 1.090097 2.898700 4.205175 3.013704 35 H 2.156734 4.157003 3.525816 1.090357 2.726638 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724732 38 H 3.224587 2.440771 2.697632 3.754802 3.745024 39 H 3.719521 3.919080 2.131040 3.554155 4.901274 40 H 5.164355 5.043937 3.425742 5.676780 6.473863 41 H 5.594656 5.741795 3.423487 5.334120 6.994420 42 H 4.941546 2.862909 3.749468 6.235360 5.514702 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458264 4.454275 4.801497 7.240113 7.034436 45 H 6.335088 6.866037 8.578385 6.859849 4.841219 46 H 4.560332 5.158808 6.151012 4.602029 3.712582 47 H 8.289511 8.732509 10.400809 8.605177 6.867504 48 H 7.044918 7.487023 8.529250 6.954241 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765457 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394167 4.197575 6.839891 4.125335 4.818371 22 C 6.637258 7.242009 1.368108 7.991672 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742091 1.474970 9.246085 9.113565 25 C 4.527232 4.172316 7.361974 5.128014 4.806494 26 C 9.113404 9.103347 2.508847 10.476017 10.470329 27 C 8.079069 7.506726 2.481873 9.378414 8.881038 28 C 10.306385 10.094899 3.779219 11.661056 11.474072 29 C 9.400938 8.676624 3.761310 10.682302 10.038921 30 C 10.435763 9.905009 4.267204 11.755367 11.279624 31 C 11.788897 11.129906 5.705714 13.093354 12.493642 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472364 3.626685 5.449166 5.724482 34 H 2.942637 4.214239 4.642643 4.232651 5.214965 35 H 4.577626 3.786320 4.055880 5.598621 4.952846 36 H 3.417951 2.943273 5.331434 4.193481 3.797783 37 H 4.595762 4.579258 4.296008 5.552203 5.533387 38 H 3.969432 2.874384 4.901454 5.023339 4.187875 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323654 4.700006 7.061398 3.989030 5.211870 43 H 7.551028 8.276482 2.211949 8.896372 9.535873 44 H 5.402231 4.693560 8.106451 5.875237 5.211916 45 H 9.239818 9.497025 2.735936 10.604704 10.837897 46 H 7.305304 6.537654 2.666694 8.560536 7.901790 47 H 11.245060 11.130001 4.657202 12.608259 12.507583 48 H 9.738726 8.758999 4.631821 10.965087 10.087377 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894096 2.538501 9.762659 0.000000 25 C 2.088158 7.684533 5.228548 8.128337 0.000000 26 C 8.980106 3.028771 11.066725 1.400548 9.295076 27 C 8.047139 3.765218 9.704333 1.400289 7.931194 28 C 10.048166 4.410189 12.167560 2.421230 10.159192 29 C 9.221509 4.947471 10.938261 2.420434 8.923978 30 C 10.157342 5.207354 12.109944 2.792413 9.990679 31 C 11.415358 6.621860 13.386676 4.230940 11.103760 32 H 4.775943 4.234028 4.824285 5.696455 5.927207 33 H 3.249913 3.800405 6.104908 4.647119 3.886484 34 H 2.646205 4.410905 5.194181 5.927463 4.133392 35 H 6.317104 4.857266 5.723634 4.842778 6.503507 36 H 5.993549 5.800001 4.322663 6.365259 6.457589 37 H 6.880164 4.686017 5.939097 5.334311 7.534552 38 H 3.771896 5.611252 5.075620 5.596465 3.255606 39 H 4.695351 7.212744 3.374477 7.350507 4.263936 40 H 4.572082 8.505806 2.162048 9.972980 5.820633 41 H 5.659589 9.383926 2.139944 9.782493 5.328596 42 H 1.081186 6.830487 4.884093 8.231091 3.149098 43 H 7.528472 1.079716 9.783716 2.942529 8.467954 44 H 3.131976 8.537506 5.763338 8.743890 1.080287 45 H 9.133787 2.734612 11.312908 2.160692 9.671324 46 H 7.397610 4.023476 8.789966 2.144554 7.166129 47 H 10.926226 5.077213 13.163930 3.406425 11.098897 48 H 9.545820 5.889417 11.089657 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755052 4.909000 6.846528 6.150372 7.016352 34 H 6.962544 6.385370 8.189916 7.704144 8.516602 35 H 6.162567 4.636099 7.099725 5.818021 6.952364 36 H 7.643249 6.328620 8.696048 7.561440 8.660592 37 H 6.466078 5.532105 7.557652 6.772058 7.691282 38 H 6.936987 5.226523 7.792182 6.311384 7.520287 39 H 8.741374 6.936250 9.624974 8.014154 9.302241 40 H 11.144689 10.212322 12.378215 11.543045 12.560932 41 H 11.163376 9.420718 12.093975 10.500038 11.792798 42 H 9.247446 8.547076 10.396183 9.777039 10.636724 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916590 8.402499 10.679086 9.285018 10.390060 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341168 0.000000 34 H 9.893795 2.573864 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943486 2.509400 4.736686 4.532749 1.778523 37 H 9.003748 2.491903 4.900986 4.835083 1.775137 38 H 8.697814 4.037876 2.548374 3.499531 3.434276 39 H 10.458435 4.277046 4.511724 4.671529 3.439439 40 H 13.925415 4.518386 6.127528 4.698696 6.488556 41 H 12.943050 5.762690 6.580691 6.223676 5.501803 42 H 11.942046 4.683712 3.643011 2.539145 6.703820 43 H 6.625250 5.171890 4.617360 5.172905 5.919776 44 H 11.413951 6.866888 4.775141 5.184956 7.118375 45 H 4.588771 6.832747 5.972479 6.974416 6.619823 46 H 4.605526 5.574609 4.396613 5.879923 3.792275 47 H 2.671226 8.955805 7.747485 9.034563 8.115541 48 H 2.672554 8.056061 6.631183 8.241825 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791465 0.000000 39 H 3.052543 4.605688 2.415217 0.000000 40 H 5.022572 6.229378 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751087 2.506494 4.295010 42 H 6.219123 6.998030 4.581580 5.354637 4.198497 43 H 6.846021 5.664847 6.588531 8.267687 9.343637 44 H 7.141376 8.294927 3.774563 4.628934 6.596028 45 H 7.947510 6.666714 7.464454 9.247000 11.185455 46 H 5.505013 4.936350 4.299021 5.911042 9.446109 47 H 9.679182 8.465177 8.829146 10.685881 13.288411 48 H 7.813023 7.194266 6.398724 7.991252 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425420 7.478781 0.000000 44 H 5.536352 4.164859 9.324061 0.000000 45 H 11.601788 9.278585 2.277359 10.372162 0.000000 46 H 8.396539 7.964884 4.766843 7.606866 4.292403 47 H 13.148097 11.227598 4.714400 11.628744 2.464817 48 H 10.444486 10.192804 6.321583 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954417943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3462 2660. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000002799 -0.000001636 2 9 -0.000000047 -0.000002314 -0.000001060 3 9 0.000000201 0.000001166 -0.000001362 4 8 0.000000155 0.000001363 0.000000469 5 7 -0.000000070 -0.000000873 0.000002427 6 7 -0.000000032 -0.000000104 -0.000001272 7 7 -0.000000399 0.000000182 0.000003211 8 7 -0.000000475 -0.000001217 0.000003841 9 7 0.000000040 0.000002475 0.000001503 10 6 -0.000000030 0.000000063 -0.000000225 11 6 0.000000099 -0.000000407 -0.000001693 12 6 -0.000000124 -0.000001302 0.000001070 13 6 0.000000098 0.000000308 -0.000000537 14 6 0.000000234 0.000000997 -0.000002807 15 6 -0.000000089 -0.000001154 -0.000001320 16 6 -0.000000038 -0.000000823 -0.000001050 17 6 0.000000101 0.000001811 -0.000000262 18 6 0.000000018 -0.000001124 -0.000000662 19 6 0.000000117 -0.000000606 -0.000001152 20 6 0.000000167 0.000002101 -0.000000613 21 6 -0.000000235 -0.000002043 0.000002724 22 6 -0.000000184 -0.000002623 -0.000000994 23 6 0.000000015 0.000000864 -0.000001173 24 6 -0.000000014 -0.000000247 -0.000000327 25 6 -0.000000042 0.000000327 0.000004012 26 6 0.000000131 -0.000001086 -0.000000245 27 6 0.000000075 0.000001273 0.000000098 28 6 0.000000117 -0.000000210 -0.000000124 29 6 0.000000262 0.000001977 0.000000711 30 6 0.000000074 0.000001131 0.000000710 31 6 -0.000000217 0.000001969 0.000001265 32 1 0.000000113 -0.000001301 -0.000002257 33 1 -0.000000165 -0.000001359 0.000001400 34 1 -0.000000086 -0.000002396 0.000000428 35 1 0.000000207 0.000001856 -0.000002229 36 1 0.000000238 0.000001438 -0.000003006 37 1 0.000000263 0.000000613 -0.000003840 38 1 -0.000000054 0.000001421 0.000001456 39 1 0.000000097 0.000002730 -0.000000022 40 1 0.000000001 -0.000001540 -0.000001616 41 1 0.000000173 0.000003242 -0.000000536 42 1 -0.000000263 -0.000002960 0.000002204 43 1 -0.000000120 -0.000003519 -0.000001055 44 1 -0.000000235 0.000000991 0.000004953 45 1 -0.000000094 -0.000002235 -0.000000806 46 1 -0.000000011 0.000001787 0.000000225 47 1 -0.000000131 -0.000000933 0.000000031 48 1 0.000000067 0.000003091 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001450 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 0.000000070 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= -9.09D-12 DEPred=-1.22D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00282 0.00330 0.00387 0.00605 0.00773 Eigenvalues --- 0.00902 0.01083 0.01348 0.01459 0.01509 Eigenvalues --- 0.01634 0.01835 0.01937 0.02097 0.02121 Eigenvalues --- 0.02149 0.02156 0.02185 0.02189 0.02197 Eigenvalues --- 0.02209 0.02213 0.02224 0.02234 0.02239 Eigenvalues --- 0.02274 0.02276 0.02281 0.02306 0.02465 Eigenvalues --- 0.02507 0.02625 0.02827 0.03125 0.04038 Eigenvalues --- 0.04679 0.04898 0.05237 0.05414 0.05553 Eigenvalues --- 0.05651 0.05776 0.05961 0.06638 0.06777 Eigenvalues --- 0.07487 0.08314 0.08425 0.09307 0.12675 Eigenvalues --- 0.14715 0.15528 0.15944 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16063 0.16071 0.16252 0.16659 0.17132 Eigenvalues --- 0.17712 0.19730 0.20982 0.21964 0.22301 Eigenvalues --- 0.22625 0.23076 0.23487 0.24095 0.24129 Eigenvalues --- 0.24374 0.24687 0.24932 0.25020 0.25122 Eigenvalues --- 0.25577 0.25915 0.25985 0.26261 0.27700 Eigenvalues --- 0.28681 0.28713 0.29426 0.30286 0.31634 Eigenvalues --- 0.32659 0.33468 0.34092 0.34316 0.34515 Eigenvalues --- 0.34561 0.34583 0.34695 0.34953 0.35217 Eigenvalues --- 0.35455 0.35481 0.35537 0.35606 0.35617 Eigenvalues --- 0.35693 0.35832 0.35953 0.36141 0.36338 Eigenvalues --- 0.37588 0.39885 0.41230 0.42031 0.42817 Eigenvalues --- 0.43164 0.44041 0.44770 0.45852 0.46553 Eigenvalues --- 0.46645 0.46863 0.47500 0.47533 0.47823 Eigenvalues --- 0.48106 0.49557 0.50001 0.51670 0.52749 Eigenvalues --- 0.53038 0.53866 0.56160 0.56745 0.61647 Eigenvalues --- 0.64597 0.69817 1.30439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.69252303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81628635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00000 -0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79971 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 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0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00001 0.00001 -2.95247 D90 0.18954 -0.00000 0.00000 0.00001 0.00001 0.18955 D91 0.19919 -0.00000 0.00000 0.00001 0.00001 0.19920 D92 -2.94197 -0.00000 0.00000 0.00001 0.00001 -2.94197 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 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-0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 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 0.000027 0.000004 NO Predicted change in Energy=-1.642143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575243 2.611123 2 9 0 -3.549027 -0.892847 1.752675 3 9 0 -6.948388 -0.977060 -1.461368 4 8 0 -0.786719 0.285452 -1.240509 5 7 0 -2.176600 2.001766 0.771973 6 7 0 1.562171 -1.048750 0.241950 7 7 0 -1.970208 2.735676 -0.340477 8 7 0 -3.793284 3.475006 0.761710 9 7 0 8.674552 0.822483 -1.718281 10 6 0 -1.503635 -0.190076 -0.129135 11 6 0 -0.871353 -1.552346 0.278040 12 6 0 -1.367137 0.826956 1.029359 13 6 0 -2.977646 -0.400922 -0.488536 14 6 0 -0.777676 -2.496293 -0.923291 15 6 0 0.491064 -1.368073 0.895016 16 6 0 -3.933646 -0.747362 0.463645 17 6 0 -3.427244 -0.257152 -1.801625 18 6 0 2.658350 -0.942773 1.073578 19 6 0 -5.271760 -0.946273 0.173222 20 6 0 -4.761790 -0.448903 -2.146744 21 6 0 -3.273845 2.445872 1.406127 22 6 0 2.401172 -1.189134 2.394520 23 6 0 -5.660457 -0.789941 -1.148838 24 6 0 3.961486 -0.574988 0.488678 25 6 0 -2.963053 3.608060 -0.300663 26 6 0 5.147303 -0.667905 1.228096 27 6 0 4.015783 -0.122134 -0.835250 28 6 0 6.361376 -0.307443 0.665596 29 6 0 5.226192 0.239249 -1.407645 30 6 0 6.402994 0.149063 -0.656903 31 6 0 7.661398 0.522189 -1.245595 32 1 0 -1.530168 -1.985181 1.038838 33 1 0 -0.318879 1.128069 1.100317 34 1 0 -1.690860 0.404716 1.980794 35 1 0 -0.106671 -2.071745 -1.670546 36 1 0 -1.762963 -2.646159 -1.370727 37 1 0 -0.385876 -3.465395 -0.607110 38 1 0 -1.007180 1.226969 -1.351353 39 1 0 -2.700773 0.003031 -2.562540 40 1 0 -5.980665 -1.210201 0.947658 41 1 0 -5.109311 -0.338279 -3.166659 42 1 0 -3.641055 1.995437 2.317844 43 1 0 3.078631 -1.157002 3.234640 44 1 0 -3.084661 4.365046 -1.061717 45 1 0 5.127634 -1.037419 2.247896 46 1 0 3.095207 -0.057297 -1.403587 47 1 0 7.278751 -0.382231 1.238565 48 1 0 5.267633 0.592301 -2.431982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723055 4.678976 0.000000 4 O 4.542638 4.240034 6.293559 0.000000 5 N 4.969729 3.350241 6.052369 2.987907 0.000000 6 N 2.561670 5.332067 8.679633 3.081406 4.854378 7 N 5.886797 4.476621 6.310553 2.866061 1.348616 8 N 7.035485 4.485512 5.892168 4.818877 2.187283 9 N 9.349406 12.822082 15.728338 9.488536 11.195516 10 C 3.804276 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127208 6.347192 2.385509 3.818291 12 C 3.566905 2.870810 6.372483 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956153 4.172796 6.377717 2.799789 5.006340 15 C 1.746748 4.157374 7.813506 2.987866 4.299696 16 C 5.211788 1.353032 3.584286 3.724782 3.277191 17 C 6.212559 3.612753 3.610054 2.753479 3.645576 18 C 2.536693 6.244613 9.935619 4.328052 5.669040 19 C 6.519927 2.337805 2.341775 4.861212 4.316184 20 C 7.362227 4.107718 2.351574 4.142672 4.605202 21 C 5.809634 3.367917 5.782841 4.225860 1.342880 22 C 1.716806 5.992046 10.115686 5.054749 5.811239 23 C 7.466658 3.589917 1.338452 4.991813 4.860083 24 C 3.983416 7.622764 11.090072 5.126002 6.663034 25 C 7.005408 4.981739 6.184938 4.081601 2.085482 26 C 4.705203 8.715041 12.394940 6.497347 7.808633 27 C 4.970297 8.032291 11.015260 4.836774 6.740899 28 C 6.079881 9.987019 13.495265 7.421592 8.845383 29 C 6.288640 9.395410 12.235305 6.015411 7.915714 30 C 6.759824 10.292443 13.422918 7.214650 8.892898 31 C 8.194243 11.690405 14.688095 8.451434 10.151154 32 H 2.793714 2.403861 6.051813 3.302108 4.047819 33 H 3.273654 3.865686 7.412434 2.531471 2.079010 34 H 3.199758 2.277826 6.434235 3.347908 2.061009 35 H 4.393197 4.995804 6.931895 2.490738 5.181119 36 H 4.824831 4.002470 5.448186 3.092629 5.134731 37 H 3.899074 4.710850 7.070228 3.825012 5.915945 38 H 5.158948 4.537576 6.337807 0.973316 2.544871 39 H 6.411973 4.488120 4.496153 2.343316 3.922840 40 H 6.935444 2.581013 2.606578 5.831135 4.981817 41 H 8.315992 5.190557 2.588100 4.773248 5.439616 42 H 5.661335 2.944499 5.835806 4.871669 2.129410 43 H 2.453882 6.796459 11.073661 6.086753 6.607571 44 H 7.963882 5.981796 6.605014 4.685680 3.126034 45 H 4.432968 8.691985 12.632996 6.992748 8.047784 46 H 4.894652 7.403106 10.085786 3.900438 6.063394 47 H 6.784592 10.851996 14.493272 8.464243 9.762419 48 H 7.113974 9.871703 12.354600 6.178102 8.226088 6 7 8 9 10 6 N 0.000000 7 N 5.209492 0.000000 8 N 7.029610 2.255001 0.000000 9 N 7.611175 10.902733 12.985884 0.000000 10 C 3.205338 2.970250 4.412360 10.351143 0.000000 11 C 2.485347 4.469583 5.834885 10.037400 1.556069 12 C 3.566390 2.425563 3.601387 10.410815 1.547609 13 C 4.643622 3.297741 4.153456 11.780607 1.531774 14 C 2.987984 5.397713 6.898517 10.049423 2.544865 15 C 1.294501 4.942172 6.467521 8.865514 2.532862 16 C 5.508537 4.078389 4.235202 12.891543 2.562598 17 C 5.449503 3.635234 4.542430 12.150145 2.549900 18 C 1.380016 6.078987 7.825446 6.863330 4.397180 19 C 6.835045 4.972009 4.698927 14.184707 3.855128 20 C 6.786616 4.604027 4.979374 13.503158 3.841003 21 C 6.079041 2.198654 1.320684 12.456384 3.526882 22 C 2.314560 6.480224 7.924112 7.766404 4.755467 23 C 7.359866 5.167336 5.032525 14.436643 4.321898 24 C 2.458056 6.843463 8.752911 5.388561 5.513384 25 C 6.515978 1.322263 1.354851 12.050018 4.072489 26 C 3.737740 8.043864 9.864853 4.831550 6.804806 27 C 2.835346 6.651614 8.744783 4.834892 5.564817 28 C 4.874565 8.926817 10.836664 3.508616 7.905934 29 C 4.219615 7.691500 9.824824 3.511103 6.863635 30 C 5.067175 8.769334 10.818431 2.596150 7.931478 31 C 6.471569 9.924041 11.998255 1.157623 9.260218 32 H 3.327836 4.937878 5.917105 10.937139 2.141790 33 H 3.002280 2.717936 4.206454 9.429723 2.157013 34 H 3.964638 3.301471 3.915742 11.013603 2.200143 35 H 2.736639 5.324768 7.090376 9.246011 2.805020 36 H 4.026035 5.483476 6.792507 11.004272 2.764262 37 H 3.218068 6.405816 7.851959 10.085235 3.493645 38 H 3.784055 2.055600 4.157052 9.697122 1.936053 39 H 5.210000 3.597032 4.929384 11.436008 2.718803 40 H 7.577497 5.771742 5.174010 15.033776 4.716347 41 H 7.525427 5.224028 5.630733 13.908273 4.716928 42 H 6.375733 3.225888 2.152638 13.013082 3.915704 43 H 3.356720 7.309253 8.648358 7.730726 5.766029 44 H 7.252709 2.101676 2.149233 12.298778 4.911059 45 H 4.091024 8.444838 10.107102 5.636526 7.095210 46 H 2.457839 5.881269 8.038468 5.657044 4.774014 47 H 5.840957 9.887263 11.734378 3.484614 8.890323 48 H 4.855246 7.832930 10.030447 3.488474 7.194810 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069114 0.000000 15 C 1.506916 2.879082 3.857661 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865553 4.488811 17 C 3.540496 3.665214 1.395354 3.578468 4.884584 18 C 3.669232 4.397550 5.873521 4.266988 2.215828 19 C 4.443185 4.373030 2.449141 4.878698 5.823147 20 C 4.715152 4.820696 2.436212 4.643470 6.139190 21 C 4.798989 2.529501 3.432450 6.006833 5.383489 22 C 3.914183 4.486472 6.153451 4.777197 2.434962 23 C 5.054974 5.078533 2.790128 5.177264 6.507902 24 C 4.935173 5.536426 7.009764 5.305161 3.583005 25 C 5.598205 3.471375 4.013408 6.513576 6.174340 26 C 6.157034 6.686706 8.308604 6.563296 4.720354 27 C 5.212390 5.775237 7.007566 5.349919 4.119445 28 C 7.349310 7.819790 9.410531 7.634245 5.969769 29 C 6.575058 7.053820 8.279948 6.615453 5.505195 30 C 7.528946 7.979847 9.398257 7.657082 6.297704 31 C 8.912519 9.315726 10.705817 8.968449 7.718095 32 H 1.095536 2.816875 2.633997 2.162737 2.118228 33 H 2.857619 1.092954 3.454172 4.176300 2.632276 34 H 2.720488 1.090097 2.898699 4.205172 3.013716 35 H 2.156734 4.157010 3.525804 1.090357 2.726638 36 H 2.170214 4.240238 2.700890 1.092451 3.442054 37 H 2.163085 4.697359 4.015261 1.092078 2.724733 38 H 3.224587 2.440772 2.697632 3.754809 3.745017 39 H 3.719526 3.919078 2.131040 3.554162 4.901270 40 H 5.164352 5.043939 3.425743 5.676758 6.473869 41 H 5.594658 5.741794 3.423487 5.334116 6.994418 42 H 4.941540 2.862908 3.749455 6.235346 5.514712 43 H 4.949763 5.344550 7.149279 5.826938 3.494838 44 H 6.458267 4.454275 4.801504 7.240119 7.034435 45 H 6.335087 6.866060 8.578388 6.859842 4.841218 46 H 4.560332 5.158841 6.151011 4.602022 3.712583 47 H 8.289510 8.732542 10.400813 8.605167 6.867504 48 H 7.044918 7.487064 8.529249 6.954231 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623036 6.765451 0.000000 19 C 1.383641 2.788753 7.981059 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394164 4.197563 6.839915 4.125332 4.818359 22 C 6.637270 7.242006 1.368108 7.991685 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897053 7.742083 1.474970 9.246091 9.113555 25 C 4.527242 4.172316 7.361983 5.128025 4.806497 26 C 9.113415 9.103340 2.508848 10.476026 10.470322 27 C 8.079075 7.506714 2.481874 9.378415 8.881023 28 C 10.306396 10.094890 3.779219 11.661063 11.474062 29 C 9.400944 8.676612 3.761310 10.682303 10.038904 30 C 10.435772 9.904998 4.267204 11.755371 11.279610 31 C 11.788906 11.129893 5.705713 13.093357 12.493625 32 H 2.764009 3.827951 4.316423 3.978458 4.790768 33 H 4.121787 4.472363 3.626705 5.449167 5.724482 34 H 2.942637 4.214236 4.642671 4.232651 5.214963 35 H 4.577608 3.786309 4.055877 5.598599 4.952829 36 H 3.417926 2.943273 5.331431 4.193453 3.797775 37 H 4.595747 4.579258 4.296003 5.552185 5.533382 38 H 3.969434 2.874382 4.901446 5.023341 4.187874 39 H 3.352740 1.083720 6.544929 3.872409 2.150563 40 H 2.153782 3.871281 8.644071 1.082569 3.411826 41 H 3.837792 2.167775 8.870264 3.398654 1.083160 42 H 3.323644 4.699989 7.061429 3.989018 5.211851 43 H 7.551043 8.276479 2.211949 8.896388 9.535874 44 H 5.402243 4.693564 8.106455 5.875252 5.211924 45 H 9.239831 9.497019 2.735936 10.604715 10.837893 46 H 7.305307 6.537640 2.666694 8.560534 7.901774 47 H 11.245073 11.129993 4.657203 12.608268 12.507573 48 H 9.738731 8.758985 4.631821 10.965086 10.087358 21 22 23 24 25 21 C 0.000000 22 C 6.811461 0.000000 23 C 4.763848 8.815021 0.000000 24 C 7.894132 2.538501 9.762657 0.000000 25 C 2.088158 7.684529 5.228557 8.128357 0.000000 26 C 8.980147 3.028772 11.066725 1.400548 9.295099 27 C 8.047180 3.765218 9.704325 1.400290 7.931222 28 C 10.048215 4.410190 12.167558 2.421230 10.159223 29 C 9.221558 4.947471 10.938251 2.420435 8.924015 30 C 10.157393 5.207354 12.109938 2.792413 9.990716 31 C 11.415416 6.621861 13.386668 4.230939 11.103804 32 H 4.775933 4.234029 4.824294 5.696454 5.927206 33 H 3.249915 3.800403 6.104909 4.647153 3.886484 34 H 2.646205 4.410924 5.194180 5.927499 4.133393 35 H 6.317101 4.857266 5.723613 4.842772 6.503513 36 H 5.993535 5.800002 4.322643 6.365254 6.457593 37 H 6.880157 4.686020 5.939085 5.334301 7.534555 38 H 3.771895 5.611236 5.075621 5.596463 3.255608 39 H 4.695338 7.212734 3.374477 7.350492 4.263932 40 H 4.572082 8.505824 2.162048 9.972990 5.820647 41 H 5.659576 9.383923 2.139944 9.782478 5.328597 42 H 1.081186 6.830510 4.884077 8.231134 3.149098 43 H 7.528487 1.079716 9.783726 2.942529 8.467947 44 H 3.131976 8.537497 5.763351 8.743904 1.080287 45 H 9.133824 2.734614 11.312911 2.160692 9.671342 46 H 7.397646 4.023475 8.789955 2.144554 7.166156 47 H 10.926277 5.077214 13.163930 3.406425 11.098928 48 H 9.545871 5.889417 11.089644 3.405707 9.021171 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143348 8.076546 7.522085 8.388421 33 H 5.755084 4.909045 6.846568 6.150422 7.016399 34 H 6.962582 6.385409 8.189959 7.704187 8.516647 35 H 6.162560 4.636090 7.099716 5.818010 6.952352 36 H 7.643242 6.328613 8.696039 7.561430 8.660581 37 H 6.466066 5.532092 7.557636 6.772042 7.691264 38 H 6.936985 5.226528 7.792183 6.311393 7.520294 39 H 8.741360 6.936232 9.624958 8.014135 9.302223 40 H 11.144703 10.212327 12.378228 11.543050 12.560941 41 H 11.163363 9.420697 12.093957 10.500014 11.792775 42 H 9.247496 8.547121 10.396240 9.777092 10.636782 43 H 2.923156 4.302698 4.254192 5.302107 5.282169 44 H 9.916606 8.402522 10.679110 9.285050 10.390091 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797470 0.000000 33 H 8.339977 3.341156 0.000000 34 H 9.893842 2.573851 1.783483 0.000000 35 H 8.200730 3.061796 4.238104 4.687728 0.000000 36 H 9.943474 2.509400 4.736690 4.532740 1.778523 37 H 9.003727 2.491903 4.900990 4.835079 1.775137 38 H 8.697823 4.037875 2.548376 3.499531 3.434285 39 H 10.458415 4.277058 4.511723 4.671527 3.439435 40 H 13.925423 4.518388 6.127530 4.698697 6.488533 41 H 12.943025 5.762704 6.580691 6.223674 5.501788 42 H 11.942110 4.683697 3.643014 2.539145 6.703812 43 H 6.625250 5.171892 4.617354 5.172924 5.919777 44 H 11.413989 6.866889 4.775140 5.184956 7.118384 45 H 4.588770 6.832745 5.972502 6.974451 6.619816 46 H 4.605526 5.574609 4.396659 5.879959 3.792267 47 H 2.671225 8.955803 7.747522 9.034606 8.115531 48 H 2.672553 8.056060 6.631237 8.241869 6.046493 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946227 4.791471 0.000000 39 H 3.052559 4.605696 2.415214 0.000000 40 H 5.022539 6.229355 5.996733 4.954909 0.000000 41 H 4.444067 6.216187 4.751086 2.506493 4.295010 42 H 6.219100 6.998016 4.581577 5.354621 4.198488 43 H 6.846023 5.664851 6.588513 8.267677 9.343659 44 H 7.141385 8.294933 3.774566 4.628932 6.596045 45 H 7.947503 6.666702 7.464448 9.246988 11.185472 46 H 5.505007 4.936339 4.299028 5.911023 9.446110 47 H 9.679172 8.465160 8.829148 10.685866 13.288427 48 H 7.813013 7.194249 6.398737 7.991231 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138549 0.000000 43 H 10.425418 7.478808 0.000000 44 H 5.536357 4.164860 9.324048 0.000000 45 H 11.601778 9.278632 2.277362 10.372173 0.000000 46 H 8.396516 7.964922 4.766841 7.606889 4.292404 47 H 13.148080 11.227658 4.714403 11.628768 2.464817 48 H 10.444458 10.192858 6.321582 9.266717 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5947595557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2577 215. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000095 -0.000003143 -0.000001575 2 9 -0.000000082 -0.000002239 -0.000001146 3 9 0.000000129 0.000001170 -0.000001359 4 8 -0.000000065 0.000001359 0.000000433 5 7 -0.000000154 -0.000001051 0.000002068 6 7 0.000000237 -0.000000297 -0.000000852 7 7 0.000000027 0.000000348 0.000003166 8 7 -0.000000223 -0.000001010 0.000004026 9 7 0.000000151 0.000002664 0.000001541 10 6 0.000000009 -0.000000062 -0.000000163 11 6 0.000000091 -0.000000421 -0.000001751 12 6 -0.000000199 -0.000001320 0.000000930 13 6 0.000000070 0.000000412 -0.000000463 14 6 0.000000242 0.000001033 -0.000002762 15 6 0.000000050 -0.000000839 -0.000001445 16 6 0.000000003 -0.000000873 -0.000000811 17 6 0.000000142 0.000001810 -0.000000323 18 6 0.000000041 -0.000001025 -0.000000984 19 6 0.000000093 -0.000000566 -0.000001233 20 6 0.000000094 0.000002096 -0.000000656 21 6 -0.000000329 -0.000001775 0.000002806 22 6 0.000000021 -0.000002488 -0.000001269 23 6 0.000000127 0.000000912 -0.000001130 24 6 -0.000000031 -0.000000326 -0.000000361 25 6 -0.000000403 -0.000000236 0.000004030 26 6 -0.000000308 -0.000001083 -0.000000432 27 6 0.000000003 0.000001094 0.000000459 28 6 -0.000000025 -0.000000374 0.000000220 29 6 -0.000000076 0.000001969 0.000000651 30 6 0.000000054 0.000001225 0.000000620 31 6 -0.000000007 0.000001872 0.000001056 32 1 0.000000051 -0.000001371 -0.000002256 33 1 -0.000000171 -0.000001254 0.000001360 34 1 -0.000000155 -0.000002435 0.000000563 35 1 0.000000231 0.000001889 -0.000002254 36 1 0.000000259 0.000001420 -0.000002981 37 1 0.000000285 0.000000676 -0.000003875 38 1 0.000000008 0.000001449 0.000001497 39 1 0.000000151 0.000002686 -0.000000062 40 1 0.000000018 -0.000001516 -0.000001596 41 1 0.000000196 0.000003241 -0.000000521 42 1 -0.000000279 -0.000002930 0.000002255 43 1 -0.000000124 -0.000003497 -0.000001007 44 1 -0.000000258 0.000000957 0.000004961 45 1 -0.000000037 -0.000002203 -0.000000815 46 1 0.000000123 0.000001809 0.000000255 47 1 0.000000009 -0.000000905 0.000000095 48 1 0.000000106 0.000003152 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000069 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= -8.19D-12 DEPred=-1.64D-11 R= 4.98D-01 Trust test= 4.98D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00253 0.00311 0.00386 0.00652 0.00786 Eigenvalues --- 0.00912 0.01094 0.01347 0.01459 0.01509 Eigenvalues --- 0.01628 0.01831 0.01940 0.02097 0.02119 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02201 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02241 Eigenvalues --- 0.02273 0.02275 0.02281 0.02306 0.02468 Eigenvalues --- 0.02506 0.02622 0.02831 0.03183 0.04036 Eigenvalues --- 0.04695 0.04894 0.05237 0.05415 0.05554 Eigenvalues --- 0.05651 0.05777 0.05961 0.06652 0.06864 Eigenvalues --- 0.07481 0.08352 0.08427 0.09305 0.12683 Eigenvalues --- 0.14711 0.15525 0.15936 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16061 0.16072 0.16246 0.16672 0.17162 Eigenvalues --- 0.17670 0.19786 0.21088 0.21965 0.22310 Eigenvalues --- 0.22629 0.23071 0.23479 0.24078 0.24154 Eigenvalues --- 0.24411 0.24659 0.24936 0.25015 0.25122 Eigenvalues --- 0.25606 0.25922 0.25929 0.26287 0.27739 Eigenvalues --- 0.28611 0.28720 0.29422 0.30332 0.31643 Eigenvalues --- 0.32681 0.33370 0.34113 0.34312 0.34515 Eigenvalues --- 0.34558 0.34581 0.34692 0.34942 0.35273 Eigenvalues --- 0.35463 0.35485 0.35539 0.35617 0.35634 Eigenvalues --- 0.35693 0.35824 0.35950 0.36140 0.36321 Eigenvalues --- 0.37568 0.39866 0.41222 0.42092 0.42824 Eigenvalues --- 0.43163 0.44053 0.44771 0.45837 0.46514 Eigenvalues --- 0.46646 0.46857 0.47485 0.47549 0.47847 Eigenvalues --- 0.48101 0.49532 0.49933 0.51689 0.52767 Eigenvalues --- 0.53118 0.53836 0.56293 0.56759 0.61638 Eigenvalues --- 0.64481 0.69629 1.30538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.39352922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53333443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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 0.000097 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.534856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575281 2.611108 2 9 0 -3.549013 -0.892829 1.752685 3 9 0 -6.948406 -0.977041 -1.461323 4 8 0 -0.786728 0.285434 -1.240534 5 7 0 -2.176578 2.001762 0.771954 6 7 0 1.562168 -1.048760 0.241942 7 7 0 -1.970198 2.735663 -0.340504 8 7 0 -3.793247 3.475019 0.761710 9 7 0 8.674546 0.822534 -1.718244 10 6 0 -1.503635 -0.190087 -0.129151 11 6 0 -0.871356 -1.552358 0.278022 12 6 0 -1.367119 0.826949 1.029337 13 6 0 -2.977650 -0.400925 -0.488535 14 6 0 -0.777678 -2.496302 -0.923312 15 6 0 0.491060 -1.368091 0.895003 16 6 0 -3.933643 -0.747351 0.463658 17 6 0 -3.427261 -0.257162 -1.801621 18 6 0 2.658344 -0.942788 1.073574 19 6 0 -5.271762 -0.946254 0.173250 20 6 0 -4.761811 -0.448905 -2.146725 21 6 0 -3.273806 2.445885 1.406126 22 6 0 2.401163 -1.189164 2.394512 23 6 0 -5.660471 -0.789929 -1.148808 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608055 -0.300680 26 6 0 5.147293 -0.667895 1.228108 27 6 0 4.015781 -0.122138 -0.835246 28 6 0 6.361367 -0.307421 0.665616 29 6 0 5.226190 0.239258 -1.407633 30 6 0 6.402989 0.149085 -0.656883 31 6 0 7.661392 0.522227 -1.245566 32 1 0 -1.530174 -1.985196 1.038817 33 1 0 -0.318859 1.128057 1.100282 34 1 0 -1.690834 0.404716 1.980778 35 1 0 -0.106671 -2.071752 -1.670564 36 1 0 -1.762965 -2.646164 -1.370751 37 1 0 -0.385881 -3.465405 -0.607134 38 1 0 -1.007184 1.226952 -1.351378 39 1 0 -2.700795 0.003010 -2.562546 40 1 0 -5.980661 -1.210170 0.947696 41 1 0 -5.109342 -0.338286 -3.166637 42 1 0 -3.641004 1.995462 2.317854 43 1 0 3.078620 -1.157039 3.234635 44 1 0 -3.084651 4.365036 -1.061739 45 1 0 5.127622 -1.037407 2.247908 46 1 0 3.095208 -0.057309 -1.403589 47 1 0 7.278738 -0.382198 1.238592 48 1 0 5.267634 0.592311 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542654 4.240033 6.293558 0.000000 5 N 4.969738 3.350234 6.052366 2.987906 0.000000 6 N 2.561670 5.332056 8.679638 3.081416 4.854361 7 N 5.886812 4.476612 6.310543 2.866056 1.348616 8 N 7.035489 4.485508 5.892177 4.818879 2.187283 9 N 9.349406 12.822060 15.728354 9.488540 11.195471 10 C 3.804281 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127212 6.347192 2.385509 3.818291 12 C 3.566914 2.870807 6.372482 2.404664 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829038 14 C 3.956148 4.172815 6.377734 2.799780 5.006340 15 C 1.746747 4.157364 7.813504 2.987876 4.299691 16 C 5.211775 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610054 2.753478 3.645577 18 C 2.536694 6.244595 9.935619 4.328065 5.669024 19 C 6.519911 2.337806 2.341775 4.861211 4.316180 20 C 7.362220 4.107718 2.351574 4.142671 4.605202 21 C 5.809635 3.367916 5.782851 4.225863 1.342880 22 C 1.716806 5.992024 10.115677 5.054765 5.811232 23 C 7.466645 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622744 11.090076 5.126013 6.663008 25 C 7.005419 4.981730 6.184931 4.081599 2.085482 26 C 4.705202 8.715017 12.394941 6.497357 7.808601 27 C 4.970298 8.032276 11.015273 4.836783 6.740873 28 C 6.079880 9.986994 13.495270 7.421600 8.845346 29 C 6.288641 9.395393 12.235320 6.015417 7.915681 30 C 6.759824 10.292421 13.422929 7.214656 8.892860 31 C 8.194243 11.690384 14.688109 8.451439 10.151112 32 H 2.793711 2.403868 6.051803 3.302107 4.047825 33 H 3.273676 3.865683 7.412433 2.531470 2.079010 34 H 3.199756 2.277823 6.434235 3.347908 2.061010 35 H 4.393194 4.995819 6.931920 2.490728 5.181113 36 H 4.824827 4.002499 5.448209 3.092614 5.134733 37 H 3.899066 4.710870 7.070243 3.825005 5.915945 38 H 5.158965 4.537574 6.337807 0.973316 2.544868 39 H 6.411976 4.488120 4.496153 2.343315 3.922844 40 H 6.935423 2.581013 2.606578 5.831134 4.981811 41 H 8.315987 5.190557 2.588100 4.773247 5.439617 42 H 5.661328 2.944504 5.835825 4.871675 2.129410 43 H 2.453881 6.796433 11.073648 6.086772 6.607567 44 H 7.963897 5.981785 6.605002 4.685677 3.126034 45 H 4.432967 8.691958 12.632992 6.992759 8.047753 46 H 4.894653 7.403096 10.085803 3.900447 6.063373 47 H 6.784591 10.851969 14.493275 8.464251 9.762378 48 H 7.113974 9.871689 12.354621 6.178106 8.226055 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902697 12.985827 0.000000 10 C 3.205336 2.970246 4.412364 10.351135 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566371 2.425563 3.601388 10.410776 1.547609 13 C 4.643623 3.297735 4.153463 11.780608 1.531774 14 C 2.987988 5.397706 6.898524 10.049435 2.544864 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508534 4.078379 4.235205 12.891535 2.562597 17 C 5.449511 3.635229 4.542443 12.150162 2.549900 18 C 1.380016 6.078982 7.825427 6.863330 4.397178 19 C 6.835044 4.971999 4.698931 14.184706 3.855128 20 C 6.786624 4.604021 4.979387 13.503179 3.841003 21 C 6.079022 2.198654 1.320684 12.456327 3.526886 22 C 2.314559 6.480230 7.924100 7.766404 4.755468 23 C 7.359870 5.167327 5.032534 14.436655 4.321897 24 C 2.458056 6.843449 8.752881 5.388561 5.513380 25 C 6.515967 1.322263 1.354851 12.049976 4.072487 26 C 3.737741 8.043844 9.864812 4.831551 6.804800 27 C 2.835345 6.651597 8.744754 4.834892 5.564813 28 C 4.874566 8.926791 10.836617 3.508616 7.905927 29 C 4.219615 7.691476 9.824787 3.511104 6.863629 30 C 5.067176 8.769306 10.818385 2.596150 7.931472 31 C 6.471570 9.924010 11.998204 1.157623 9.260211 32 H 3.327837 4.937879 5.917114 10.937141 2.141791 33 H 3.002256 2.717937 4.206452 9.429675 2.157013 34 H 3.964614 3.301471 3.915741 11.013557 2.200144 35 H 2.736643 5.324756 7.090379 9.246023 2.805018 36 H 4.026038 5.483468 6.792520 11.004283 2.764261 37 H 3.218073 6.405809 7.851966 10.085253 3.493645 38 H 3.784059 2.055595 4.157054 9.697115 1.936053 39 H 5.210012 3.597030 4.929399 11.436033 2.718803 40 H 7.577494 5.771730 5.174010 15.033770 4.716347 41 H 7.525439 5.224023 5.630748 13.908304 4.716928 42 H 6.375711 3.225888 2.152638 13.013018 3.915712 43 H 3.356719 7.309262 8.648346 7.730725 5.766031 44 H 7.252702 2.101676 2.149233 12.298741 4.911056 45 H 4.091026 8.444820 10.107061 5.636525 7.095205 46 H 2.457836 5.881257 8.038450 5.657044 4.774011 47 H 5.840958 9.887235 11.734325 3.484614 8.890315 48 H 4.855245 7.832905 10.030412 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865570 4.488805 17 C 3.540494 3.665215 1.395354 3.578472 4.884586 18 C 3.669232 4.397531 5.873520 4.266991 2.215828 19 C 4.443187 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820696 2.436212 4.643478 6.139191 21 C 4.798993 2.529502 3.432459 6.006842 5.383482 22 C 3.914182 4.486465 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507900 24 C 4.935173 5.536400 7.009764 5.305166 3.583005 25 C 5.598204 3.471375 4.013405 6.513573 6.174339 26 C 6.157035 6.686676 8.308601 6.563305 4.720354 27 C 5.212389 5.775210 7.007568 5.349922 4.119444 28 C 7.349311 7.819756 9.410529 7.634255 5.969769 29 C 6.575058 7.053789 8.279950 6.615459 5.505194 30 C 7.528947 7.979813 9.398257 7.657090 6.297704 31 C 8.912520 9.315689 10.705818 8.968460 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898700 4.205175 3.013704 35 H 2.156734 4.157002 3.525816 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724732 38 H 3.224586 2.440770 2.697632 3.754802 3.745024 39 H 3.719522 3.919080 2.131040 3.554156 4.901275 40 H 5.164354 5.043936 3.425742 5.676781 6.473862 41 H 5.594656 5.741795 3.423487 5.334122 6.994421 42 H 4.941548 2.862909 3.749470 6.235362 5.514703 43 H 4.949763 5.344544 7.149274 5.826937 3.494838 44 H 6.458265 4.454275 4.801499 7.240113 7.034435 45 H 6.335090 6.866032 8.578384 6.859853 4.841220 46 H 4.560331 5.158818 6.151017 4.602021 3.712581 47 H 8.289512 8.732507 10.400809 8.605179 6.867504 48 H 7.044917 7.487032 8.529254 6.954235 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765458 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394170 4.197576 6.839891 4.125338 4.818373 22 C 6.637256 7.242009 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742093 1.474970 9.246086 9.113566 25 C 4.527234 4.172317 7.361974 5.128016 4.806495 26 C 9.113403 9.103348 2.508847 10.476017 10.470330 27 C 8.079071 7.506729 2.481873 9.378416 8.881041 28 C 10.306384 10.094900 3.779219 11.661055 11.474074 29 C 9.400940 8.676628 3.761310 10.682305 10.038924 30 C 10.435764 9.905012 4.267204 11.755369 11.279627 31 C 11.788898 11.129909 5.705714 13.093355 12.493645 32 H 2.764006 3.827940 4.316423 3.978453 4.790756 33 H 4.121785 4.472364 3.626686 5.449166 5.724482 34 H 2.942636 4.214238 4.642643 4.232650 5.214965 35 H 4.577626 3.786321 4.055880 5.598621 4.952847 36 H 3.417952 2.943274 5.331434 4.193482 3.797784 37 H 4.595763 4.579260 4.296008 5.552203 5.533388 38 H 3.969432 2.874384 4.901455 5.023340 4.187876 39 H 3.352741 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323658 4.700007 7.061397 3.989034 5.211871 43 H 7.551026 8.276481 2.211950 8.896370 9.535872 44 H 5.402233 4.693561 8.106451 5.875240 5.211918 45 H 9.239816 9.497025 2.735936 10.604702 10.837898 46 H 7.305308 6.537658 2.666694 8.560539 7.901794 47 H 11.245059 11.130002 4.657202 12.608258 12.507584 48 H 9.738730 8.759003 4.631821 10.965091 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763859 8.815013 0.000000 24 C 7.894097 2.538501 9.762660 0.000000 25 C 2.088158 7.684530 5.228550 8.128339 0.000000 26 C 8.980102 3.028771 11.066725 1.400548 9.295073 27 C 8.047147 3.765219 9.704336 1.400289 7.931203 28 C 10.048164 4.410189 12.167561 2.421230 10.159191 29 C 9.221517 4.947471 10.938264 2.420434 8.923988 30 C 10.157345 5.207354 12.109946 2.792413 9.990684 31 C 11.415362 6.621861 13.386678 4.230940 11.103766 32 H 4.775944 4.234028 4.824284 5.696454 5.927208 33 H 3.249912 3.800403 6.104908 4.647121 3.886484 34 H 2.646205 4.410903 5.194180 5.927464 4.133392 35 H 6.317105 4.857267 5.723635 4.842777 6.503507 36 H 5.993551 5.800002 4.322664 6.365259 6.457591 37 H 6.880166 4.686018 5.939098 5.334309 7.534552 38 H 3.771896 5.611251 5.075621 5.596467 3.255606 39 H 4.695352 7.212744 3.374477 7.350509 4.263936 40 H 4.572085 8.505804 2.162048 9.972980 5.820635 41 H 5.659590 9.383926 2.139944 9.782495 5.328597 42 H 1.081186 6.830483 4.884096 8.231092 3.149097 43 H 7.528468 1.079716 9.783714 2.942530 8.467950 44 H 3.131976 8.537503 5.763340 8.743892 1.080287 45 H 9.133779 2.734611 11.312908 2.160692 9.671316 46 H 7.397623 4.023477 8.789970 2.144554 7.166144 47 H 10.926221 5.077212 13.163930 3.406425 11.098892 48 H 9.545832 5.889417 11.089661 3.405707 9.021144 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755050 4.909008 6.846528 6.150379 7.016356 34 H 6.962542 6.385375 8.189916 7.704150 8.516605 35 H 6.162569 4.636094 7.099726 5.818016 6.952362 36 H 7.643251 6.328616 8.696049 7.561436 8.660590 37 H 6.466080 5.532097 7.557652 6.772050 7.691278 38 H 6.936986 5.226530 7.792182 6.311391 7.520291 39 H 8.741376 6.936254 9.624976 8.014158 9.302245 40 H 11.144688 10.212324 12.378214 11.543047 12.560933 41 H 11.163378 9.420721 12.093977 10.500042 11.792801 42 H 9.247442 8.547083 10.396181 9.777046 10.636727 43 H 2.923153 4.302700 4.254190 5.302108 5.282168 44 H 9.916587 8.402509 10.679085 9.285029 10.390065 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339930 3.341168 0.000000 34 H 9.893798 2.573865 1.783483 0.000000 35 H 8.200741 3.061796 4.238088 4.687725 0.000000 36 H 9.943484 2.509400 4.736686 4.532749 1.778523 37 H 9.003744 2.491903 4.900985 4.835083 1.775137 38 H 8.697818 4.037876 2.548373 3.499530 3.434276 39 H 10.458438 4.277047 4.511724 4.671529 3.439440 40 H 13.925416 4.518385 6.127528 4.698695 6.488557 41 H 12.943054 5.762690 6.580691 6.223676 5.501805 42 H 11.942049 4.683714 3.643010 2.539145 6.703821 43 H 6.625250 5.171890 4.617358 5.172903 5.919777 44 H 11.413957 6.866889 4.775141 5.184956 7.118375 45 H 4.588770 6.832748 5.972473 6.974411 6.619828 46 H 4.605526 5.574608 4.396625 5.879932 3.792267 47 H 2.671226 8.955805 7.747482 9.034561 8.115544 48 H 2.672554 8.056059 6.631194 8.241833 6.046497 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791464 0.000000 39 H 3.052544 4.605689 2.415218 0.000000 40 H 5.022573 6.229378 5.996731 4.954909 0.000000 41 H 4.444069 6.216190 4.751089 2.506494 4.295010 42 H 6.219126 6.998032 4.581580 5.354639 4.198501 43 H 6.846022 5.664849 6.588530 8.267688 9.343634 44 H 7.141377 8.294928 3.774564 4.628934 6.596031 45 H 7.947514 6.666719 7.464450 9.247002 11.185453 46 H 5.505006 4.936338 4.299031 5.911046 9.446112 47 H 9.679184 8.465179 8.829145 10.685883 13.288410 48 H 7.813016 7.194256 6.398733 7.991256 11.882560 41 42 43 44 45 41 H 0.000000 42 H 6.138570 0.000000 43 H 10.425420 7.478777 0.000000 44 H 5.536353 4.164859 9.324058 0.000000 45 H 11.601789 9.278577 2.277356 10.372154 0.000000 46 H 8.396543 7.964895 4.766844 7.606882 4.292403 47 H 13.148099 11.227593 4.714399 11.628739 2.464817 48 H 10.444490 10.192816 6.321584 9.266696 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953190745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2487 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2828 2479. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000124 -0.000002728 -0.000001635 2 9 -0.000000084 -0.000002319 -0.000001153 3 9 0.000000146 0.000001159 -0.000001384 4 8 0.000000171 0.000001333 0.000000495 5 7 0.000000017 -0.000000911 0.000002616 6 7 0.000000013 -0.000000056 -0.000001321 7 7 -0.000000462 0.000000075 0.000003234 8 7 -0.000000637 -0.000001452 0.000003678 9 7 0.000000030 0.000002460 0.000001497 10 6 -0.000000126 0.000000054 -0.000000248 11 6 0.000000100 -0.000000452 -0.000001700 12 6 -0.000000156 -0.000001241 0.000001053 13 6 0.000000046 0.000000297 -0.000000514 14 6 0.000000243 0.000001014 -0.000002763 15 6 -0.000000159 -0.000001255 -0.000001317 16 6 -0.000000019 -0.000000812 -0.000001081 17 6 0.000000196 0.000001797 -0.000000142 18 6 0.000000047 -0.000001122 -0.000000631 19 6 0.000000224 -0.000000607 -0.000001101 20 6 0.000000140 0.000002113 -0.000000634 21 6 -0.000000194 -0.000002013 0.000002695 22 6 -0.000000172 -0.000002660 -0.000001002 23 6 0.000000023 0.000000846 -0.000001140 24 6 -0.000000031 -0.000000219 -0.000000342 25 6 0.000000042 0.000000647 0.000004116 26 6 0.000000010 -0.000001130 -0.000000240 27 6 0.000000034 0.000001245 0.000000237 28 6 0.000000147 -0.000000309 0.000000108 29 6 0.000000020 0.000002013 0.000000553 30 6 -0.000000095 0.000001063 0.000000808 31 6 0.000000190 0.000002109 0.000001085 32 1 0.000000126 -0.000001294 -0.000002262 33 1 -0.000000156 -0.000001361 0.000001405 34 1 -0.000000076 -0.000002384 0.000000414 35 1 0.000000206 0.000001859 -0.000002244 36 1 0.000000246 0.000001451 -0.000003002 37 1 0.000000259 0.000000613 -0.000003837 38 1 -0.000000057 0.000001441 0.000001426 39 1 0.000000099 0.000002744 -0.000000030 40 1 -0.000000012 -0.000001542 -0.000001632 41 1 0.000000163 0.000003251 -0.000000561 42 1 -0.000000228 -0.000002964 0.000002153 43 1 -0.000000148 -0.000003520 -0.000001074 44 1 -0.000000230 0.000001006 0.000004924 45 1 -0.000000070 -0.000002243 -0.000000839 46 1 0.000000003 0.000001813 0.000000216 47 1 -0.000000063 -0.000000940 0.000000017 48 1 0.000000109 0.000003127 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001454 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 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= 4.96D-11 DEPred=-1.53D-11 R=-3.23D+00 Trust test=-3.23D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00298 0.00352 0.00377 0.00627 0.00775 Eigenvalues --- 0.00898 0.01097 0.01342 0.01465 0.01508 Eigenvalues --- 0.01635 0.01838 0.01940 0.02096 0.02122 Eigenvalues --- 0.02149 0.02156 0.02185 0.02189 0.02198 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02240 Eigenvalues --- 0.02274 0.02281 0.02282 0.02308 0.02461 Eigenvalues --- 0.02509 0.02630 0.02833 0.03272 0.04040 Eigenvalues --- 0.04695 0.04914 0.05247 0.05427 0.05554 Eigenvalues --- 0.05652 0.05776 0.05965 0.06635 0.06771 Eigenvalues --- 0.07504 0.08284 0.08424 0.09307 0.12683 Eigenvalues --- 0.14718 0.15504 0.15940 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16062 0.16073 0.16253 0.16671 0.17125 Eigenvalues --- 0.17748 0.19759 0.21059 0.21965 0.22303 Eigenvalues --- 0.22629 0.23063 0.23490 0.24098 0.24129 Eigenvalues --- 0.24386 0.24742 0.24938 0.25033 0.25120 Eigenvalues --- 0.25582 0.25919 0.26065 0.26286 0.27751 Eigenvalues --- 0.28657 0.28750 0.29426 0.30292 0.31643 Eigenvalues --- 0.32623 0.33471 0.34088 0.34302 0.34515 Eigenvalues --- 0.34556 0.34582 0.34667 0.34962 0.35233 Eigenvalues --- 0.35460 0.35483 0.35543 0.35611 0.35618 Eigenvalues --- 0.35693 0.35825 0.35950 0.36140 0.36347 Eigenvalues --- 0.37560 0.39875 0.41201 0.42068 0.42827 Eigenvalues --- 0.43161 0.44051 0.44716 0.45862 0.46495 Eigenvalues --- 0.46644 0.46835 0.47498 0.47533 0.47822 Eigenvalues --- 0.48104 0.49552 0.50020 0.51585 0.52721 Eigenvalues --- 0.52998 0.53854 0.56044 0.56749 0.61627 Eigenvalues --- 0.64618 0.69764 1.30459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.12485025D-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= 2.98048422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00003 0.00003 -2.95246 D90 0.18954 0.00000 0.00000 0.00002 0.00002 0.18956 D91 0.19918 0.00000 0.00000 0.00003 0.00003 0.19921 D92 -2.94198 -0.00000 0.00000 0.00002 0.00002 -2.94196 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 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 0.000032 0.000004 NO Predicted change in Energy=-4.152431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742434 -1.575243 2.611128 2 9 0 -3.549028 -0.892854 1.752676 3 9 0 -6.948386 -0.977060 -1.461368 4 8 0 -0.786718 0.285451 -1.240505 5 7 0 -2.176601 2.001768 0.771971 6 7 0 1.562171 -1.048748 0.241953 7 7 0 -1.970196 2.735682 -0.340474 8 7 0 -3.793293 3.474999 0.761686 9 7 0 8.674550 0.822485 -1.718287 10 6 0 -1.503635 -0.190076 -0.129131 11 6 0 -0.871352 -1.552344 0.278047 12 6 0 -1.367140 0.826958 1.029362 13 6 0 -2.977645 -0.400922 -0.488533 14 6 0 -0.777677 -2.496294 -0.923283 15 6 0 0.491065 -1.368071 0.895022 16 6 0 -3.933645 -0.747366 0.463647 17 6 0 -3.427243 -0.257148 -1.801621 18 6 0 2.658352 -0.942773 1.073580 19 6 0 -5.271759 -0.946277 0.173222 20 6 0 -4.761789 -0.448899 -2.146742 21 6 0 -3.273859 2.445866 1.406109 22 6 0 2.401176 -1.189134 2.394521 23 6 0 -5.660456 -0.789941 -1.148838 24 6 0 3.961487 -0.574988 0.488678 25 6 0 -2.963047 3.608061 -0.300673 26 6 0 5.147307 -0.667920 1.228090 27 6 0 4.015780 -0.122120 -0.835245 28 6 0 6.361380 -0.307458 0.665589 29 6 0 5.226189 0.239264 -1.407641 30 6 0 6.402994 0.149063 -0.656906 31 6 0 7.661397 0.522191 -1.245599 32 1 0 -1.530167 -1.985179 1.038846 33 1 0 -0.318882 1.128070 1.100324 34 1 0 -1.690867 0.404720 1.980797 35 1 0 -0.106672 -2.071748 -1.670539 36 1 0 -1.762964 -2.646161 -1.370718 37 1 0 -0.385877 -3.465395 -0.607100 38 1 0 -1.007173 1.226970 -1.351346 39 1 0 -2.700771 0.003038 -2.562536 40 1 0 -5.980665 -1.210208 0.947658 41 1 0 -5.109310 -0.338271 -3.166657 42 1 0 -3.641080 1.995427 2.317819 43 1 0 3.078637 -1.157003 3.234641 44 1 0 -3.084647 4.365048 -1.061727 45 1 0 5.127640 -1.037447 2.247885 46 1 0 3.095202 -0.057271 -1.403577 47 1 0 7.278757 -0.382257 1.238552 48 1 0 5.267627 0.592328 -2.431975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429361 0.000000 3 F 8.723059 4.678976 0.000000 4 O 4.542638 4.240034 6.293558 0.000000 5 N 4.969736 3.350250 6.052367 2.987905 0.000000 6 N 2.561670 5.332067 8.679633 3.081404 4.854378 7 N 5.886798 4.476635 6.310565 2.866061 1.348617 8 N 7.035496 4.485517 5.892148 4.818867 2.187283 9 N 9.349406 12.822084 15.728335 9.488534 11.195516 10 C 3.804278 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127204 6.347193 2.385509 3.818292 12 C 3.566911 2.870813 6.372482 2.404665 1.449709 13 C 4.982561 2.364634 4.128575 2.415933 2.829039 14 C 3.956151 4.172788 6.377717 2.799789 5.006340 15 C 1.746748 4.157373 7.813508 2.987865 4.299698 16 C 5.211792 1.353031 3.584286 3.724782 3.277195 17 C 6.212563 3.612753 3.610055 2.753478 3.645571 18 C 2.536693 6.244615 9.935620 4.328051 5.669044 19 C 6.519931 2.337805 2.341775 4.861212 4.316187 20 C 7.362231 4.107718 2.351574 4.142671 4.605198 21 C 5.809647 3.367919 5.782819 4.225852 1.342880 22 C 1.716806 5.992050 10.115689 5.054748 5.811245 23 C 7.466662 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622766 11.090071 5.126000 6.663037 25 C 7.005413 4.981752 6.184940 4.081596 2.085483 26 C 4.705203 8.715046 12.394940 6.497347 7.808643 27 C 4.970297 8.032290 11.015258 4.836769 6.740892 28 C 6.079881 9.987023 13.495265 7.421592 8.845392 29 C 6.288640 9.395409 12.235302 6.015406 7.915707 30 C 6.759823 10.292444 13.422916 7.214648 8.892899 31 C 8.194243 11.690407 14.688093 8.451432 10.151155 32 H 2.793713 2.403856 6.051816 3.302108 4.047820 33 H 3.273656 3.865687 7.412433 2.531473 2.079010 34 H 3.199769 2.277827 6.434231 3.347909 2.061010 35 H 4.393196 4.995798 6.931893 2.490738 5.181119 36 H 4.824829 4.002461 5.448185 3.092630 5.134730 37 H 3.899071 4.710842 7.070228 3.825013 5.915945 38 H 5.158946 4.537580 6.337812 0.973316 2.544868 39 H 6.411976 4.488120 4.496153 2.343315 3.922832 40 H 6.935448 2.581013 2.606578 5.831135 4.981822 41 H 8.315996 5.190557 2.588100 4.773248 5.439609 42 H 5.661352 2.944491 5.835770 4.871660 2.129410 43 H 2.453882 6.796465 11.073666 6.086753 6.607579 44 H 7.963886 5.981810 6.605022 4.685675 3.126034 45 H 4.432968 8.691991 12.632998 6.992750 8.047801 46 H 4.894651 7.403102 10.085783 3.900429 6.063378 47 H 6.784592 10.852002 14.493273 8.464244 9.762431 48 H 7.113973 9.871700 12.354596 6.178095 8.226076 6 7 8 9 10 6 N 0.000000 7 N 5.209487 0.000000 8 N 7.029610 2.255001 0.000000 9 N 7.611175 10.902721 12.985885 0.000000 10 C 3.205338 2.970254 4.412353 10.351143 0.000000 11 C 2.485347 4.469586 5.834880 10.037401 1.556069 12 C 3.566392 2.425563 3.601387 10.410819 1.547609 13 C 4.643621 3.297751 4.153444 11.780606 1.531774 14 C 2.987984 5.397717 6.898508 10.049424 2.544865 15 C 1.294501 4.942170 6.467521 8.865514 2.532862 16 C 5.508537 4.078403 4.235197 12.891542 2.562598 17 C 5.449503 3.635240 4.542407 12.150142 2.549900 18 C 1.380016 6.078983 7.825453 6.863330 4.397181 19 C 6.835044 4.972024 4.698918 14.184706 3.855128 20 C 6.786616 4.604036 4.979348 13.503155 3.841003 21 C 6.079044 2.198654 1.320684 12.456391 3.526874 22 C 2.314560 6.480222 7.924124 7.766404 4.755469 23 C 7.359866 5.167349 5.032506 14.436641 4.321898 24 C 2.458056 6.843457 8.752917 5.388561 5.513385 25 C 6.515973 1.322263 1.354851 12.050009 4.072487 26 C 3.737739 8.043864 9.864869 4.831551 6.804808 27 C 2.835347 6.651597 8.744775 4.834892 5.564815 28 C 4.874565 8.926814 10.836678 3.508617 7.905936 29 C 4.219616 7.691482 9.824816 3.511103 6.863633 30 C 5.067175 8.769324 10.818434 2.596150 7.931478 31 C 6.471570 9.924030 11.998258 1.157623 9.260218 32 H 3.327836 4.937882 5.917102 10.937139 2.141791 33 H 3.002283 2.717931 4.206457 9.429728 2.157014 34 H 3.964644 3.301471 3.915743 11.013611 2.200143 35 H 2.736639 5.324770 7.090366 9.246012 2.805019 36 H 4.026035 5.483482 6.792494 11.004272 2.764261 37 H 3.218068 6.405819 7.851951 10.085236 3.493645 38 H 3.784049 2.055599 4.157043 9.697114 1.936054 39 H 5.210000 3.597032 4.929358 11.436004 2.718803 40 H 7.577497 5.771758 5.174006 15.033776 4.716347 41 H 7.525427 5.224034 5.630702 13.908268 4.716928 42 H 6.375739 3.225888 2.152638 13.013097 3.915694 43 H 3.356720 7.309251 8.648374 7.730725 5.766032 44 H 7.252703 2.101676 2.149233 12.298762 4.911058 45 H 4.091022 8.444844 10.107127 5.636527 7.095214 46 H 2.457841 5.881244 8.038449 5.657043 4.774008 47 H 5.840956 9.887264 11.734399 3.484615 8.890326 48 H 4.855247 7.832906 10.030430 3.488474 7.194806 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069113 0.000000 15 C 1.506916 2.879084 3.857661 2.487735 0.000000 16 C 3.171762 3.063573 1.393056 3.865548 4.488811 17 C 3.540499 3.665212 1.395353 3.578471 4.884585 18 C 3.669232 4.397555 5.873522 4.266987 2.215828 19 C 4.443185 4.373030 2.449141 4.878694 5.823148 20 C 4.715155 4.820693 2.436212 4.643472 6.139192 21 C 4.798984 2.529501 3.432435 6.006824 5.383491 22 C 3.914183 4.486479 6.153454 4.777195 2.434962 23 C 5.054975 5.078531 2.790128 5.177263 6.507904 24 C 4.935173 5.536431 7.009764 5.305160 3.583005 25 C 5.598203 3.471375 4.013409 6.513573 6.174339 26 C 6.157032 6.686716 8.308606 6.563291 4.720353 27 C 5.212391 5.775235 7.007563 5.349924 4.119446 28 C 7.349309 7.819799 9.410532 7.634241 5.969768 29 C 6.575059 7.053819 8.279945 6.615458 5.505195 30 C 7.528947 7.979851 9.398256 7.657082 6.297704 31 C 8.912519 9.315730 10.705816 8.968450 7.718096 32 H 1.095536 2.816875 2.633998 2.162737 2.118228 33 H 2.857619 1.092954 3.454172 4.176302 2.632277 34 H 2.720489 1.090097 2.898697 4.205173 3.013722 35 H 2.156734 4.157011 3.525802 1.090357 2.726638 36 H 2.170214 4.240237 2.700888 1.092451 3.442054 37 H 2.163085 4.697359 4.015260 1.092078 2.724732 38 H 3.224586 2.440770 2.697636 3.754811 3.745013 39 H 3.719529 3.919075 2.131040 3.554168 4.901272 40 H 5.164350 5.043940 3.425743 5.676753 6.473869 41 H 5.594661 5.741791 3.423487 5.334120 6.994420 42 H 4.941533 2.862908 3.749433 6.235334 5.514716 43 H 4.949763 5.344557 7.149282 5.826936 3.494838 44 H 6.458266 4.454275 4.801508 7.240118 7.034432 45 H 6.335084 6.866075 8.578391 6.859833 4.841217 46 H 4.560335 5.158833 6.151006 4.602033 3.712584 47 H 8.289509 8.732554 10.400815 8.605161 6.867503 48 H 7.044920 7.487058 8.529245 6.954239 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623038 6.765451 0.000000 19 C 1.383640 2.788753 7.981060 0.000000 20 C 2.754820 1.391721 8.103880 2.426868 0.000000 21 C 3.394155 4.197540 6.839925 4.125318 4.818334 22 C 6.637273 7.242008 1.368108 7.991688 8.513465 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897054 7.742082 1.474970 9.246092 9.113555 25 C 4.527250 4.172309 7.361982 5.128033 4.806492 26 C 9.113418 9.103340 2.508848 10.476028 10.470322 27 C 8.079073 7.506711 2.481873 9.378413 8.881020 28 C 10.306398 10.094890 3.779219 11.661065 11.474061 29 C 9.400942 8.676608 3.761310 10.682301 10.038901 30 C 10.435772 9.904996 4.267204 11.755371 11.279607 31 C 11.788906 11.129891 5.705714 13.093356 12.493623 32 H 2.764008 3.827955 4.316423 3.978459 4.790773 33 H 4.121787 4.472362 3.626710 5.449167 5.724481 34 H 2.942635 4.214233 4.642681 4.232648 5.214959 35 H 4.577604 3.786310 4.055876 5.598595 4.952829 36 H 3.417919 2.943278 5.331431 4.193447 3.797779 37 H 4.595742 4.579262 4.296002 5.552181 5.533385 38 H 3.969439 2.874386 4.901441 5.023346 4.187878 39 H 3.352740 1.083720 6.544929 3.872409 2.150563 40 H 2.153782 3.871281 8.644072 1.082569 3.411826 41 H 3.837792 2.167775 8.870264 3.398654 1.083160 42 H 3.323623 4.699959 7.061444 3.988989 5.211816 43 H 7.551047 8.276482 2.211949 8.896393 9.535878 44 H 5.402254 4.693561 8.106450 5.875265 5.211923 45 H 9.239835 9.497021 2.735935 10.604718 10.837894 46 H 7.305303 6.537636 2.666694 8.560530 7.901770 47 H 11.245076 11.129993 4.657203 12.608271 12.507573 48 H 9.738728 8.758979 4.631821 10.965082 10.087353 21 22 23 24 25 21 C 0.000000 22 C 6.811476 0.000000 23 C 4.763827 8.815025 0.000000 24 C 7.894141 2.538501 9.762656 0.000000 25 C 2.088158 7.684532 5.228558 8.128354 0.000000 26 C 8.980166 3.028773 11.066726 1.400548 9.295104 27 C 8.047177 3.765217 9.704323 1.400290 7.931206 28 C 10.048233 4.410190 12.167558 2.421230 10.159226 29 C 9.221555 4.947470 10.938248 2.420435 8.923998 30 C 10.157402 5.207353 12.109936 2.792413 9.990710 31 C 11.415424 6.621860 13.386666 4.230940 11.103796 32 H 4.775929 4.234029 4.824297 5.696454 5.927207 33 H 3.249919 3.800408 6.104909 4.647158 3.886483 34 H 2.646206 4.410936 5.194176 5.927508 4.133393 35 H 6.317093 4.857265 5.723610 4.842771 6.503509 36 H 5.993522 5.800001 4.322641 6.365253 6.457591 37 H 6.880150 4.686017 5.939084 5.334300 7.534552 38 H 3.771887 5.611232 5.075626 5.596457 3.255603 39 H 4.695314 7.212736 3.374477 7.350491 4.263918 40 H 4.572073 8.505828 2.162048 9.972991 5.820658 41 H 5.659548 9.383926 2.139944 9.782477 5.328587 42 H 1.081186 6.830532 4.884043 8.231149 3.149098 43 H 7.528505 1.079716 9.783730 2.942529 8.467952 44 H 3.131976 8.537497 5.763358 8.743896 1.080287 45 H 9.133851 2.734615 11.312914 2.160692 9.671355 46 H 7.397632 4.023474 8.789951 2.144554 7.166130 47 H 10.926301 5.077215 13.163931 3.406425 11.098936 48 H 9.545861 5.889416 11.089640 3.405707 9.021146 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808792 6.143349 8.076545 7.522087 8.388421 33 H 5.755096 4.909043 6.846578 6.150421 7.016404 34 H 6.962596 6.385411 8.189972 7.704190 8.516655 35 H 6.162555 4.636095 7.099712 5.818015 6.952353 36 H 7.643238 6.328617 8.696036 7.561435 8.660582 37 H 6.466059 5.532099 7.557630 6.772049 7.691265 38 H 6.936982 5.226515 7.792180 6.311381 7.520286 39 H 8.741359 6.936228 9.624956 8.014130 9.302220 40 H 11.144706 10.212325 12.378230 11.543048 12.560941 41 H 11.163362 9.420693 12.093956 10.500010 11.792772 42 H 9.247523 8.547124 10.396266 9.777096 10.636798 43 H 2.923157 4.302696 4.254193 5.302105 5.282167 44 H 9.916607 8.402502 10.679108 9.285028 10.390079 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339982 3.341154 0.000000 34 H 9.893850 2.573851 1.783483 0.000000 35 H 8.200731 3.061796 4.238107 4.687730 0.000000 36 H 9.943474 2.509400 4.736690 4.532738 1.778523 37 H 9.003729 2.491903 4.900991 4.835080 1.775137 38 H 8.697816 4.037876 2.548374 3.499530 3.434286 39 H 10.458412 4.277064 4.511722 4.671523 3.439440 40 H 13.925424 4.518388 6.127531 4.698695 6.488528 41 H 12.943021 5.762709 6.580689 6.223669 5.501790 42 H 11.942125 4.683690 3.643021 2.539147 6.703801 43 H 6.625249 5.171892 4.617359 5.172936 5.919775 44 H 11.413975 6.866892 4.775138 5.184957 7.118379 45 H 4.588771 6.832743 5.972518 6.974470 6.619808 46 H 4.605526 5.574612 4.396649 5.879956 3.792279 47 H 2.671226 8.955801 7.747536 9.034623 8.115525 48 H 2.672553 8.056062 6.631232 8.241868 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946230 4.791472 0.000000 39 H 3.052568 4.605703 2.415215 0.000000 40 H 5.022532 6.229350 5.996738 4.954909 0.000000 41 H 4.444072 6.216193 4.751090 2.506494 4.295010 42 H 6.219081 6.998006 4.581568 5.354593 4.198463 43 H 6.846022 5.664848 6.588509 8.267679 9.343665 44 H 7.141384 8.294932 3.774561 4.628922 6.596061 45 H 7.947495 6.666689 7.464448 9.246988 11.185476 46 H 5.505016 4.936354 4.299009 5.911018 9.446106 47 H 9.679167 8.465151 8.829146 10.685865 13.288430 48 H 7.813020 7.194261 6.398722 7.991225 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138511 0.000000 43 H 10.425421 7.478835 0.000000 44 H 5.536353 4.164860 9.324049 0.000000 45 H 11.601778 9.278668 2.277366 10.372181 0.000000 46 H 8.396512 7.964914 4.766839 7.606859 4.292404 47 H 13.148079 11.227691 4.714404 11.628772 2.464818 48 H 10.444452 10.192855 6.321580 9.266686 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5947992318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3002 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000079 -0.000003090 -0.000001556 2 9 -0.000000066 -0.000002253 -0.000001054 3 9 0.000000187 0.000001171 -0.000001340 4 8 -0.000000041 0.000001378 0.000000517 5 7 -0.000000168 -0.000001000 0.000001982 6 7 0.000000197 -0.000000282 -0.000000924 7 7 -0.000000002 0.000000331 0.000003107 8 7 -0.000000150 -0.000000898 0.000004167 9 7 0.000000119 0.000002620 0.000001582 10 6 0.000000055 -0.000000072 -0.000000203 11 6 0.000000050 -0.000000345 -0.000001789 12 6 -0.000000097 -0.000001383 0.000000961 13 6 0.000000142 0.000000465 -0.000000509 14 6 0.000000247 0.000001035 -0.000002779 15 6 0.000000090 -0.000000879 -0.000001446 16 6 -0.000000013 -0.000000877 -0.000000830 17 6 0.000000084 0.000001822 -0.000000353 18 6 -0.000000019 -0.000001058 -0.000000978 19 6 0.000000003 -0.000000577 -0.000001279 20 6 0.000000120 0.000002094 -0.000000609 21 6 -0.000000384 -0.000001778 0.000002793 22 6 -0.000000023 -0.000002520 -0.000001186 23 6 0.000000104 0.000000921 -0.000001179 24 6 -0.000000006 -0.000000294 -0.000000355 25 6 -0.000000416 -0.000000366 0.000004000 26 6 -0.000000227 -0.000001075 -0.000000434 27 6 0.000000011 0.000001113 0.000000429 28 6 -0.000000015 -0.000000309 0.000000117 29 6 0.000000045 0.000001962 0.000000674 30 6 0.000000057 0.000001194 0.000000692 31 6 -0.000000072 0.000001895 0.000001036 32 1 0.000000046 -0.000001362 -0.000002251 33 1 -0.000000194 -0.000001254 0.000001363 34 1 -0.000000160 -0.000002463 0.000000558 35 1 0.000000231 0.000001891 -0.000002249 36 1 0.000000260 0.000001413 -0.000002980 37 1 0.000000298 0.000000657 -0.000003875 38 1 -0.000000015 0.000001436 0.000001500 39 1 0.000000133 0.000002666 -0.000000047 40 1 0.000000019 -0.000001520 -0.000001594 41 1 0.000000204 0.000003236 -0.000000499 42 1 -0.000000285 -0.000002936 0.000002248 43 1 -0.000000133 -0.000003490 -0.000001009 44 1 -0.000000257 0.000000961 0.000004971 45 1 -0.000000049 -0.000002200 -0.000000808 46 1 0.000000080 0.000001788 0.000000240 47 1 -0.000000021 -0.000000894 0.000000069 48 1 0.000000110 0.000003128 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001450 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 0.000000076 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 DE= -5.00D-12 DEPred=-4.15D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00245 0.00321 0.00393 0.00653 0.00785 Eigenvalues --- 0.00916 0.01100 0.01347 0.01460 0.01511 Eigenvalues --- 0.01640 0.01834 0.01943 0.02096 0.02120 Eigenvalues --- 0.02149 0.02156 0.02186 0.02190 0.02201 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02241 Eigenvalues --- 0.02274 0.02279 0.02281 0.02306 0.02467 Eigenvalues --- 0.02508 0.02626 0.02835 0.03365 0.04036 Eigenvalues --- 0.04693 0.04898 0.05244 0.05427 0.05555 Eigenvalues --- 0.05651 0.05779 0.05964 0.06664 0.06902 Eigenvalues --- 0.07501 0.08345 0.08439 0.09310 0.12700 Eigenvalues --- 0.14712 0.15523 0.15932 0.15998 0.16000 Eigenvalues --- 0.16003 0.16003 0.16006 0.16007 0.16010 Eigenvalues --- 0.16062 0.16075 0.16244 0.16665 0.17180 Eigenvalues --- 0.17685 0.19809 0.21110 0.21967 0.22315 Eigenvalues --- 0.22632 0.23086 0.23481 0.24084 0.24156 Eigenvalues --- 0.24377 0.24688 0.24937 0.25020 0.25123 Eigenvalues --- 0.25648 0.25924 0.25985 0.26325 0.27807 Eigenvalues --- 0.28647 0.28743 0.29428 0.30314 0.31659 Eigenvalues --- 0.32673 0.33357 0.34118 0.34304 0.34516 Eigenvalues --- 0.34551 0.34583 0.34668 0.34948 0.35265 Eigenvalues --- 0.35462 0.35485 0.35543 0.35612 0.35627 Eigenvalues --- 0.35694 0.35821 0.35949 0.36140 0.36314 Eigenvalues --- 0.37557 0.39886 0.41214 0.42089 0.42824 Eigenvalues --- 0.43161 0.44070 0.44766 0.45844 0.46444 Eigenvalues --- 0.46648 0.46870 0.47500 0.47548 0.47827 Eigenvalues --- 0.48108 0.49559 0.49916 0.51692 0.52758 Eigenvalues --- 0.53075 0.53854 0.56270 0.56747 0.61630 Eigenvalues --- 0.64426 0.69377 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.13132262D-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= 2.45125366D-03 Quartic linear search produced a step of -0.49273. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 0.00000 -0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 -0.00000 0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 0.00000 2.13880 A56 2.21745 0.00000 -0.00000 0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A61 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 -0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 0.00000 -0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 -0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 0.00000 -0.00000 -0.00001 -0.00001 -0.79971 D7 1.32432 -0.00000 -0.00000 -0.00001 -0.00001 1.32431 D8 3.02913 -0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 -0.00000 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D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.079446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575250 2.611119 2 9 0 -3.549022 -0.892842 1.752679 3 9 0 -6.948393 -0.977057 -1.461353 4 8 0 -0.786722 0.285450 -1.240516 5 7 0 -2.176597 2.001766 0.771968 6 7 0 1.562171 -1.048752 0.241948 7 7 0 -1.970209 2.735673 -0.340485 8 7 0 -3.793281 3.475006 0.761708 9 7 0 8.674554 0.822489 -1.718271 10 6 0 -1.503635 -0.190077 -0.129139 11 6 0 -0.871352 -1.552347 0.278034 12 6 0 -1.367133 0.826956 1.029353 13 6 0 -2.977647 -0.400922 -0.488535 14 6 0 -0.777673 -2.496292 -0.923299 15 6 0 0.491064 -1.368075 0.895013 16 6 0 -3.933645 -0.747359 0.463650 17 6 0 -3.427249 -0.257154 -1.801623 18 6 0 2.658349 -0.942776 1.073577 19 6 0 -5.271760 -0.946268 0.173231 20 6 0 -4.761796 -0.448904 -2.146738 21 6 0 -3.273839 2.445873 1.406126 22 6 0 2.401170 -1.189139 2.394518 23 6 0 -5.660461 -0.789939 -1.148828 24 6 0 3.961486 -0.574989 0.488680 25 6 0 -2.963055 3.608056 -0.300669 26 6 0 5.147302 -0.667905 1.228099 27 6 0 4.015784 -0.122134 -0.835248 28 6 0 6.361376 -0.307442 0.665602 29 6 0 5.226193 0.239251 -1.407641 30 6 0 6.402995 0.149065 -0.656898 31 6 0 7.661399 0.522194 -1.245588 32 1 0 -1.530169 -1.985185 1.038830 33 1 0 -0.318875 1.128069 1.100307 34 1 0 -1.690853 0.404718 1.980790 35 1 0 -0.106668 -2.071741 -1.670552 36 1 0 -1.762960 -2.646157 -1.370736 37 1 0 -0.385873 -3.465393 -0.607120 38 1 0 -1.007183 1.226967 -1.351360 39 1 0 -2.700780 0.003026 -2.562541 40 1 0 -5.980663 -1.210193 0.947670 41 1 0 -5.109321 -0.338282 -3.166652 42 1 0 -3.641044 1.995441 2.317846 43 1 0 3.078628 -1.157009 3.234640 44 1 0 -3.084667 4.365040 -1.061725 45 1 0 5.127632 -1.037420 2.247899 46 1 0 3.095208 -0.057297 -1.403586 47 1 0 7.278750 -0.382229 1.238572 48 1 0 5.267635 0.592304 -2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542642 4.240034 6.293558 0.000000 5 N 4.969731 3.350238 6.052367 2.987906 0.000000 6 N 2.561670 5.332065 8.679635 3.081411 4.854375 7 N 5.886801 4.476617 6.310548 2.866059 1.348616 8 N 7.035486 4.485507 5.892164 4.818876 2.187283 9 N 9.349407 12.822078 15.728345 9.488541 11.195511 10 C 3.804277 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347192 2.385509 3.818291 12 C 3.566908 2.870809 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956152 4.172803 6.377723 2.799785 5.006340 15 C 1.746748 4.157371 7.813505 2.987870 4.299695 16 C 5.211783 1.353031 3.584286 3.724782 3.277188 17 C 6.212558 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244608 9.935620 4.328058 5.669038 19 C 6.519921 2.337805 2.341775 4.861211 4.316182 20 C 7.362224 4.107718 2.351574 4.142671 4.605201 21 C 5.809634 3.367914 5.782840 4.225860 1.342880 22 C 1.716806 5.992039 10.115683 5.054754 5.811238 23 C 7.466653 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622759 11.090074 5.126007 6.663030 25 C 7.005411 4.981735 6.184931 4.081599 2.085482 26 C 4.705203 8.715035 12.394941 6.497352 7.808629 27 C 4.970297 8.032288 11.015265 4.836779 6.740895 28 C 6.079881 9.987012 13.495268 7.421597 8.845379 29 C 6.288640 9.395406 12.235311 6.015415 7.915709 30 C 6.759824 10.292438 13.422923 7.214655 8.892893 31 C 8.194243 11.690401 14.688102 8.451439 10.151149 32 H 2.793714 2.403864 6.051809 3.302107 4.047822 33 H 3.273661 3.865685 7.412433 2.531470 2.079010 34 H 3.199757 2.277826 6.434235 3.347908 2.061010 35 H 4.393197 4.995810 6.931904 2.490733 5.181116 36 H 4.824830 4.002481 5.448194 3.092623 5.134731 37 H 3.899072 4.710858 7.070233 3.825009 5.915945 38 H 5.158953 4.537575 6.337806 0.973316 2.544870 39 H 6.411973 4.488120 4.496153 2.343316 3.922841 40 H 6.935437 2.581013 2.606578 5.831135 4.981814 41 H 8.315990 5.190557 2.588100 4.773248 5.439615 42 H 5.661332 2.944497 5.835807 4.871670 2.129410 43 H 2.453881 6.796451 11.073657 6.086759 6.607571 44 H 7.963887 5.981791 6.605004 4.685678 3.126034 45 H 4.432968 8.691977 12.632995 6.992754 8.047781 46 H 4.894652 7.403104 10.085793 3.900442 6.063390 47 H 6.784592 10.851990 14.493274 8.464249 9.762414 48 H 7.113974 9.871700 12.354608 6.178105 8.226083 6 7 8 9 10 6 N 0.000000 7 N 5.209492 0.000000 8 N 7.029608 2.255001 0.000000 9 N 7.611176 10.902732 12.985879 0.000000 10 C 3.205339 2.970248 4.412360 10.351144 0.000000 11 C 2.485347 4.469582 5.834885 10.037401 1.556069 12 C 3.566386 2.425563 3.601387 10.410809 1.547609 13 C 4.643623 3.297738 4.153454 11.780610 1.531774 14 C 2.987984 5.397710 6.898517 10.049423 2.544865 15 C 1.294501 4.942172 6.467520 8.865514 2.532862 16 C 5.508537 4.078385 4.235198 12.891543 2.562597 17 C 5.449507 3.635231 4.542429 12.150153 2.549900 18 C 1.380016 6.078989 7.825444 6.863330 4.397181 19 C 6.835045 4.972005 4.698922 14.184709 3.855128 20 C 6.786619 4.604024 4.979372 13.503168 3.841003 21 C 6.079038 2.198654 1.320684 12.456377 3.526882 22 C 2.314560 6.480227 7.924111 7.766404 4.755468 23 C 7.359868 5.167332 5.032521 14.436650 4.321898 24 C 2.458056 6.843464 8.752908 5.388561 5.513384 25 C 6.515978 1.322263 1.354851 12.050018 4.072487 26 C 3.737740 8.043865 9.864849 4.831551 6.804806 27 C 2.835346 6.651614 8.744780 4.834892 5.564818 28 C 4.874565 8.926817 10.836659 3.508616 7.905934 29 C 4.219615 7.691499 9.824820 3.511104 6.863635 30 C 5.067175 8.769333 10.818427 2.596150 7.931479 31 C 6.471570 9.924041 11.998251 1.157623 9.260219 32 H 3.327836 4.937879 5.917107 10.937139 2.141790 33 H 3.002276 2.717936 4.206454 9.429715 2.157013 34 H 3.964632 3.301471 3.915742 11.013593 2.200143 35 H 2.736638 5.324763 7.090374 9.246011 2.805019 36 H 4.026034 5.483472 6.792508 11.004272 2.764261 37 H 3.218066 6.405813 7.851959 10.085233 3.493645 38 H 3.784059 2.055598 4.157051 9.697126 1.936053 39 H 5.210004 3.597031 4.929385 11.436019 2.718803 40 H 7.577497 5.771737 5.174004 15.033777 4.716347 41 H 7.525431 5.224025 5.630731 13.908285 4.716928 42 H 6.375728 3.225888 2.152638 13.013071 3.915705 43 H 3.356719 7.309258 8.648357 7.730726 5.766030 44 H 7.252710 2.101676 2.149233 12.298780 4.911056 45 H 4.091024 8.444839 10.107098 5.636526 7.095210 46 H 2.457838 5.881269 8.038466 5.657044 4.774014 47 H 5.840957 9.887263 11.734373 3.484614 8.890323 48 H 4.855245 7.832929 10.030444 3.488475 7.194810 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865559 4.488809 17 C 3.540495 3.665215 1.395353 3.578469 4.884584 18 C 3.669232 4.397546 5.873521 4.266987 2.215828 19 C 4.443186 4.373029 2.449141 4.878705 5.823146 20 C 4.715152 4.820696 2.436212 4.643472 6.139190 21 C 4.798989 2.529501 3.432449 6.006834 5.383487 22 C 3.914183 4.486471 6.153450 4.777196 2.434962 23 C 5.054974 5.078532 2.790128 5.177270 6.507902 24 C 4.935172 5.536421 7.009766 5.305160 3.583005 25 C 5.598203 3.471375 4.013404 6.513573 6.174340 26 C 6.157034 6.686701 8.308604 6.563295 4.720354 27 C 5.212390 5.775232 7.007568 5.349917 4.119445 28 C 7.349310 7.819784 9.410532 7.634245 5.969769 29 C 6.575058 7.053814 8.279950 6.615451 5.505194 30 C 7.528946 7.979841 9.398259 7.657081 6.297704 31 C 8.912519 9.315719 10.705820 8.968449 7.718096 32 H 1.095536 2.816879 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176299 2.632277 34 H 2.720489 1.090097 2.898699 4.205174 3.013713 35 H 2.156734 4.157007 3.525808 1.090357 2.726638 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724732 38 H 3.224587 2.440771 2.697632 3.754806 3.745020 39 H 3.719524 3.919079 2.131040 3.554158 4.901272 40 H 5.164353 5.043938 3.425743 5.676767 6.473867 41 H 5.594657 5.741794 3.423487 5.334117 6.994419 42 H 4.941541 2.862908 3.749456 6.235349 5.514709 43 H 4.949763 5.344549 7.149277 5.826937 3.494838 44 H 6.458265 4.454275 4.801499 7.240115 7.034436 45 H 6.335087 6.866056 8.578388 6.859842 4.841219 46 H 4.560332 5.158836 6.151014 4.602020 3.712582 47 H 8.289510 8.732536 10.400813 8.605167 6.867504 48 H 7.044918 7.487057 8.529253 6.954229 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765453 0.000000 19 C 1.383641 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394162 4.197564 6.839911 4.125330 4.818360 22 C 6.637265 7.242007 1.368108 7.991680 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897051 7.742087 1.474970 9.246090 9.113560 25 C 4.527236 4.172313 7.361984 5.128018 4.806492 26 C 9.113412 9.103343 2.508848 10.476024 10.470325 27 C 8.079075 7.506721 2.481873 9.378417 8.881030 28 C 10.306394 10.094895 3.779219 11.661062 11.474067 29 C 9.400945 8.676619 3.761310 10.682305 10.038912 30 C 10.435771 9.905004 4.267204 11.755372 11.279617 31 C 11.788906 11.129900 5.705714 13.093358 12.493634 32 H 2.764008 3.827946 4.316423 3.978456 4.790763 33 H 4.121786 4.472363 3.626703 5.449167 5.724482 34 H 2.942636 4.214237 4.642664 4.232650 5.214964 35 H 4.577615 3.786312 4.055876 5.598607 4.952834 36 H 3.417935 2.943273 5.331431 4.193463 3.797778 37 H 4.595753 4.579258 4.296002 5.552192 5.533384 38 H 3.969433 2.874382 4.901452 5.023340 4.187874 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323644 4.699991 7.061422 3.989018 5.211853 43 H 7.551037 8.276480 2.211949 8.896382 9.535874 44 H 5.402236 4.693559 8.106458 5.875244 5.211917 45 H 9.239827 9.497022 2.735936 10.604711 10.837895 46 H 7.305308 6.537647 2.666694 8.560536 7.901781 47 H 11.245071 11.129997 4.657203 12.608267 12.507578 48 H 9.738733 8.758992 4.631821 10.965089 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811458 0.000000 23 C 4.763847 8.815019 0.000000 24 C 7.894127 2.538501 9.762658 0.000000 25 C 2.088158 7.684532 5.228550 8.128358 0.000000 26 C 8.980140 3.028772 11.066726 1.400548 9.295099 27 C 8.047174 3.765218 9.704330 1.400289 7.931222 28 C 10.048207 4.410190 12.167560 2.421230 10.159223 29 C 9.221551 4.947471 10.938257 2.420435 8.924014 30 C 10.157386 5.207354 12.109942 2.792413 9.990716 31 C 11.415408 6.621861 13.386673 4.230940 11.103803 32 H 4.775936 4.234029 4.824290 5.696454 5.927206 33 H 3.249915 3.800405 6.104909 4.647148 3.886484 34 H 2.646205 4.410918 5.194180 5.927491 4.133392 35 H 6.317100 4.857266 5.723620 4.842771 6.503509 36 H 5.993538 5.800002 4.322650 6.365253 6.457589 37 H 6.880158 4.686018 5.939090 5.334299 7.534552 38 H 3.771894 5.611242 5.075621 5.596469 3.255606 39 H 4.695340 7.212738 3.374477 7.350499 4.263930 40 H 4.572079 8.505818 2.162048 9.972988 5.820639 41 H 5.659576 9.383924 2.139944 9.782485 5.328592 42 H 1.081186 6.830504 4.884078 8.231125 3.149098 43 H 7.528483 1.079716 9.783722 2.942529 8.467951 44 H 3.131976 8.537501 5.763342 8.743907 1.080287 45 H 9.133817 2.734614 11.312911 2.160692 9.671342 46 H 7.397641 4.023475 8.789961 2.144554 7.166156 47 H 10.926269 5.077214 13.163931 3.406425 11.098928 48 H 9.545865 5.889417 11.089651 3.405707 9.021170 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808793 6.143347 8.076546 7.522085 8.388421 33 H 5.755079 4.909037 6.846561 6.150413 7.016391 34 H 6.962573 6.385401 8.189949 7.704178 8.516638 35 H 6.162560 4.636088 7.099716 5.818008 6.952352 36 H 7.643242 6.328611 8.696039 7.561429 8.660581 37 H 6.466065 5.532089 7.557635 6.772039 7.691262 38 H 6.936990 5.226533 7.792188 6.311397 7.520298 39 H 8.741367 6.936241 9.624965 8.014144 9.302232 40 H 11.144699 10.212327 12.378225 11.543051 12.560940 41 H 11.163368 9.420706 12.093965 10.500024 11.792785 42 H 9.247486 8.547113 10.396229 9.777083 10.636772 43 H 2.923155 4.302698 4.254192 5.302107 5.282169 44 H 9.916609 8.402525 10.679113 9.285052 10.390094 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339969 3.341162 0.000000 34 H 9.893833 2.573858 1.783483 0.000000 35 H 8.200730 3.061796 4.238098 4.687727 0.000000 36 H 9.943473 2.509399 4.736689 4.532744 1.778523 37 H 9.003726 2.491903 4.900989 4.835081 1.775137 38 H 8.697828 4.037876 2.548376 3.499531 3.434281 39 H 10.458425 4.277053 4.511724 4.671527 3.439435 40 H 13.925423 4.518387 6.127530 4.698697 6.488541 41 H 12.943036 5.762698 6.580691 6.223674 5.501793 42 H 11.942100 4.683702 3.643013 2.539145 6.703813 43 H 6.625251 5.171892 4.617357 5.172917 5.919777 44 H 11.413992 6.866888 4.775141 5.184956 7.118378 45 H 4.588771 6.832746 5.972499 6.974442 6.619817 46 H 4.605526 5.574609 4.396650 5.879952 3.792265 47 H 2.671226 8.955803 7.747517 9.034597 8.115532 48 H 2.672554 8.056060 6.631227 8.241860 6.046491 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946222 4.791468 0.000000 39 H 3.052553 4.605692 2.415215 0.000000 40 H 5.022551 6.229364 5.996732 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219106 6.998020 4.581577 5.354624 4.198487 43 H 6.846023 5.664850 6.588519 8.267681 9.343651 44 H 7.141379 8.294929 3.774564 4.628930 6.596037 45 H 7.947503 6.666702 7.464453 9.246993 11.185467 46 H 5.505005 4.936335 4.299032 5.911032 9.446112 47 H 9.679172 8.465159 8.829153 10.685873 13.288423 48 H 7.813011 7.194246 6.398740 7.991241 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138551 0.000000 43 H 10.425418 7.478800 0.000000 44 H 5.536351 4.164859 9.324054 0.000000 45 H 11.601782 9.278622 2.277361 10.372176 0.000000 46 H 8.396526 7.964916 4.766841 7.606891 4.292403 47 H 13.148088 11.227647 4.714403 11.628772 2.464818 48 H 10.444470 10.192850 6.321582 9.266719 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949350816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2308 1082. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000016 -0.000002980 -0.000001637 2 9 -0.000000056 -0.000002274 -0.000001092 3 9 0.000000134 0.000001171 -0.000001372 4 8 0.000000005 0.000001340 0.000000417 5 7 -0.000000147 -0.000001008 0.000002354 6 7 0.000000079 -0.000000228 -0.000001021 7 7 -0.000000061 0.000000333 0.000003262 8 7 -0.000000363 -0.000001220 0.000003864 9 7 0.000000035 0.000002591 0.000001520 10 6 -0.000000012 -0.000000001 -0.000000161 11 6 0.000000075 -0.000000373 -0.000001706 12 6 -0.000000180 -0.000001309 0.000000973 13 6 0.000000039 0.000000310 -0.000000510 14 6 0.000000210 0.000000983 -0.000002787 15 6 0.000000011 -0.000000976 -0.000001406 16 6 0.000000021 -0.000000850 -0.000000976 17 6 0.000000130 0.000001829 -0.000000304 18 6 -0.000000012 -0.000001066 -0.000000796 19 6 0.000000077 -0.000000592 -0.000001229 20 6 0.000000130 0.000002107 -0.000000654 21 6 -0.000000297 -0.000001919 0.000002672 22 6 -0.000000072 -0.000002582 -0.000001109 23 6 0.000000103 0.000000882 -0.000001080 24 6 -0.000000006 -0.000000302 -0.000000345 25 6 -0.000000263 0.000000102 0.000004074 26 6 0.000000019 -0.000001097 -0.000000373 27 6 0.000000080 0.000001262 0.000000189 28 6 0.000000025 -0.000000285 -0.000000084 29 6 0.000000211 0.000001984 0.000000774 30 6 0.000000093 0.000001212 0.000000626 31 6 -0.000000237 0.000001836 0.000001271 32 1 0.000000104 -0.000001326 -0.000002222 33 1 -0.000000153 -0.000001315 0.000001372 34 1 -0.000000125 -0.000002390 0.000000497 35 1 0.000000228 0.000001880 -0.000002252 36 1 0.000000258 0.000001422 -0.000002998 37 1 0.000000273 0.000000642 -0.000003865 38 1 0.000000009 0.000001457 0.000001485 39 1 0.000000130 0.000002730 -0.000000028 40 1 0.000000024 -0.000001532 -0.000001596 41 1 0.000000182 0.000003253 -0.000000543 42 1 -0.000000287 -0.000002948 0.000002199 43 1 -0.000000109 -0.000003504 -0.000001031 44 1 -0.000000250 0.000000985 0.000004962 45 1 -0.000000064 -0.000002258 -0.000000783 46 1 0.000000055 0.000001827 0.000000243 47 1 -0.000000092 -0.000000948 0.000000063 48 1 0.000000061 0.000003148 0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001453 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 0.000000060 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= -9.09D-12 DEPred=-2.08D-11 R= 4.37D-01 Trust test= 4.37D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00280 0.00357 0.00440 0.00599 0.00782 Eigenvalues --- 0.00899 0.01098 0.01339 0.01461 0.01508 Eigenvalues --- 0.01638 0.01834 0.01939 0.02096 0.02120 Eigenvalues --- 0.02149 0.02157 0.02185 0.02189 0.02198 Eigenvalues --- 0.02209 0.02212 0.02226 0.02234 0.02240 Eigenvalues --- 0.02274 0.02279 0.02281 0.02307 0.02459 Eigenvalues --- 0.02509 0.02634 0.02835 0.03302 0.04044 Eigenvalues --- 0.04703 0.04909 0.05259 0.05432 0.05556 Eigenvalues --- 0.05652 0.05778 0.05971 0.06619 0.06792 Eigenvalues --- 0.07504 0.08284 0.08421 0.09308 0.12686 Eigenvalues --- 0.14729 0.15475 0.15937 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16060 0.16076 0.16252 0.16669 0.17126 Eigenvalues --- 0.17745 0.19821 0.21146 0.21966 0.22307 Eigenvalues --- 0.22633 0.23036 0.23490 0.24091 0.24141 Eigenvalues --- 0.24428 0.24734 0.24932 0.25027 0.25122 Eigenvalues --- 0.25578 0.25922 0.26164 0.26309 0.27806 Eigenvalues --- 0.28664 0.28782 0.29426 0.30286 0.31651 Eigenvalues --- 0.32679 0.33433 0.34092 0.34306 0.34517 Eigenvalues --- 0.34562 0.34583 0.34694 0.34975 0.35230 Eigenvalues --- 0.35457 0.35482 0.35545 0.35614 0.35621 Eigenvalues --- 0.35694 0.35819 0.35950 0.36139 0.36350 Eigenvalues --- 0.37491 0.39911 0.41208 0.42074 0.42821 Eigenvalues --- 0.43154 0.44068 0.44670 0.45836 0.46493 Eigenvalues --- 0.46643 0.46839 0.47505 0.47538 0.47829 Eigenvalues --- 0.48097 0.49581 0.50020 0.51610 0.52724 Eigenvalues --- 0.53023 0.53843 0.56068 0.56762 0.61609 Eigenvalues --- 0.64590 0.69750 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.32435440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80013022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 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 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.590571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742435 -1.575263 2.611127 2 9 0 -3.549021 -0.892853 1.752683 3 9 0 -6.948394 -0.977048 -1.461347 4 8 0 -0.786720 0.285439 -1.240511 5 7 0 -2.176589 2.001769 0.771959 6 7 0 1.562169 -1.048751 0.241955 7 7 0 -1.970172 2.735683 -0.340484 8 7 0 -3.793284 3.474996 0.761654 9 7 0 8.674541 0.822516 -1.718278 10 6 0 -1.503635 -0.190082 -0.129132 11 6 0 -0.871354 -1.552350 0.278048 12 6 0 -1.367134 0.826957 1.029356 13 6 0 -2.977646 -0.400925 -0.488529 14 6 0 -0.777679 -2.496302 -0.923280 15 6 0 0.491064 -1.368078 0.895022 16 6 0 -3.933644 -0.747365 0.463655 17 6 0 -3.427249 -0.257149 -1.801616 18 6 0 2.658350 -0.942780 1.073581 19 6 0 -5.271760 -0.946271 0.173236 20 6 0 -4.761797 -0.448894 -2.146730 21 6 0 -3.273855 2.445865 1.406083 22 6 0 2.401176 -1.189151 2.394521 23 6 0 -5.660462 -0.789934 -1.148823 24 6 0 3.961485 -0.574989 0.488680 25 6 0 -2.963027 3.608058 -0.300697 26 6 0 5.147307 -0.667936 1.228086 27 6 0 4.015773 -0.122098 -0.835235 28 6 0 6.361378 -0.307466 0.665587 29 6 0 5.226180 0.239294 -1.407629 30 6 0 6.402988 0.149078 -0.656900 31 6 0 7.661389 0.522214 -1.245591 32 1 0 -1.530169 -1.985183 1.038847 33 1 0 -0.318875 1.128065 1.100315 34 1 0 -1.690862 0.404724 1.980792 35 1 0 -0.106673 -2.071758 -1.670537 36 1 0 -1.762967 -2.646167 -1.370716 37 1 0 -0.385881 -3.465403 -0.607096 38 1 0 -1.007165 1.226960 -1.351351 39 1 0 -2.700780 0.003035 -2.562533 40 1 0 -5.980663 -1.210199 0.947674 41 1 0 -5.109322 -0.338266 -3.166643 42 1 0 -3.641086 1.995427 2.317790 43 1 0 3.078639 -1.157024 3.234640 44 1 0 -3.084620 4.365045 -1.061753 45 1 0 5.127643 -1.037481 2.247875 46 1 0 3.095193 -0.057237 -1.403563 47 1 0 7.278757 -0.382278 1.238545 48 1 0 5.267615 0.592376 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429358 0.000000 3 F 8.723059 4.678975 0.000000 4 O 4.542647 4.240035 6.293558 0.000000 5 N 4.969749 3.350257 6.052365 2.987902 0.000000 6 N 2.561670 5.332061 8.679635 3.081403 4.854368 7 N 5.886808 4.476649 6.310578 2.866061 1.348617 8 N 7.035512 4.485522 5.892126 4.818856 2.187283 9 N 9.349405 12.822072 15.728335 9.488528 11.195487 10 C 3.804284 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127202 6.347195 2.385509 3.818292 12 C 3.566923 2.870815 6.372479 2.404666 1.449709 13 C 4.982564 2.364634 4.128575 2.415933 2.829038 14 C 3.956146 4.172789 6.377725 2.799786 5.006339 15 C 1.746747 4.157368 7.813508 2.987868 4.299696 16 C 5.211791 1.353032 3.584286 3.724782 3.277199 17 C 6.212567 3.612753 3.610055 2.753478 3.645565 18 C 2.536693 6.244608 9.935621 4.328054 5.669037 19 C 6.519930 2.337805 2.341775 4.861211 4.316189 20 C 7.362234 4.107718 2.351574 4.142671 4.605192 21 C 5.809664 3.367920 5.782796 4.225843 1.342880 22 C 1.716806 5.992045 10.115689 5.054756 5.811249 23 C 7.466662 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622758 11.090072 5.126001 6.663023 25 C 7.005425 4.981762 6.184938 4.081588 2.085483 26 C 4.705203 8.715039 12.394941 6.497351 7.808638 27 C 4.970296 8.032279 11.015258 4.836763 6.740863 28 C 6.079881 9.987015 13.495266 7.421593 8.845381 29 C 6.288639 9.395397 12.235302 6.015399 7.915676 30 C 6.759823 10.292434 13.422917 7.214644 8.892876 31 C 8.194242 11.690396 14.688094 8.451428 10.151129 32 H 2.793712 2.403853 6.051815 3.302108 4.047823 33 H 3.273670 3.865688 7.412431 2.531475 2.079009 34 H 3.199782 2.277827 6.434225 3.347909 2.061010 35 H 4.393192 4.995799 6.931903 2.490735 5.181115 36 H 4.824826 4.002465 5.448195 3.092625 5.134730 37 H 3.899062 4.710842 7.070235 3.825011 5.915945 38 H 5.158952 4.537584 6.337819 0.973316 2.544862 39 H 6.411982 4.488120 4.496154 2.343314 3.922824 40 H 6.935445 2.581013 2.606578 5.831135 4.981826 41 H 8.316000 5.190557 2.588100 4.773247 5.439602 42 H 5.661372 2.944484 5.835732 4.871650 2.129410 43 H 2.453882 6.796459 11.073665 6.086762 6.607586 44 H 7.963897 5.981823 6.605027 4.685668 3.126034 45 H 4.432969 8.691987 12.632998 6.992756 8.047806 46 H 4.894650 7.403089 10.085783 3.900418 6.063340 47 H 6.784593 10.851996 14.493274 8.464247 9.762426 48 H 7.113972 9.871686 12.354596 6.178084 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611175 10.902680 12.985853 0.000000 10 C 3.205335 2.970257 4.412346 10.351135 0.000000 11 C 2.485347 4.469588 5.834875 10.037400 1.556069 12 C 3.566384 2.425562 3.601387 10.410799 1.547609 13 C 4.643620 3.297761 4.153431 11.780601 1.531774 14 C 2.987987 5.397718 6.898499 10.049430 2.544864 15 C 1.294501 4.942167 6.467519 8.865514 2.532862 16 C 5.508534 4.078417 4.235191 12.891535 2.562598 17 C 5.449506 3.635247 4.542383 12.150142 2.549900 18 C 1.380016 6.078971 7.825448 6.863329 4.397180 19 C 6.835042 4.972039 4.698907 14.184700 3.855128 20 C 6.786619 4.604044 4.979321 13.503156 3.841004 21 C 6.079035 2.198654 1.320684 12.456366 3.526866 22 C 2.314560 6.480221 7.924133 7.766403 4.755472 23 C 7.359867 5.167361 5.032485 14.436640 4.321898 24 C 2.458056 6.843436 8.752905 5.388560 5.513381 25 C 6.515960 1.322263 1.354851 12.049969 4.072484 26 C 3.737738 8.043851 9.864868 4.831551 6.804808 27 C 2.835348 6.651559 8.744743 4.834891 5.564806 28 C 4.874564 8.926795 10.836670 3.508617 7.905933 29 C 4.219617 7.691440 9.824780 3.511103 6.863623 30 C 5.067175 8.769291 10.818410 2.596150 7.931472 31 C 6.471569 9.923993 11.998229 1.157623 9.260211 32 H 3.327837 4.937888 5.917101 10.937139 2.141791 33 H 3.002272 2.717926 4.206460 9.429705 2.157014 34 H 3.964638 3.301471 3.915744 11.013594 2.200143 35 H 2.736641 5.324768 7.090355 9.246017 2.805019 36 H 4.026037 5.483486 6.792484 11.004278 2.764261 37 H 3.218073 6.405820 7.851944 10.085248 3.493645 38 H 3.784041 2.055597 4.157032 9.697095 1.936055 39 H 5.210004 3.597034 4.929331 11.436006 2.718803 40 H 7.577494 5.771774 5.174001 15.033769 4.716347 41 H 7.525432 5.224040 5.630670 13.908273 4.716929 42 H 6.375733 3.225888 2.152638 13.013079 3.915684 43 H 3.356719 7.309252 8.648387 7.730724 5.766036 44 H 7.252688 2.101676 2.149233 12.298715 4.911056 45 H 4.091020 8.444842 10.107139 5.636527 7.095216 46 H 2.457843 5.881196 8.038405 5.657043 4.773996 47 H 5.840955 9.887250 11.734398 3.484615 8.890325 48 H 4.855248 7.832853 10.030381 3.488473 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530892 0.000000 14 C 1.530689 3.899268 3.069116 0.000000 15 C 1.506916 2.879084 3.857661 2.487735 0.000000 16 C 3.171762 3.063573 1.393056 3.865551 4.488809 17 C 3.540501 3.665209 1.395353 3.578478 4.884588 18 C 3.669231 4.397550 5.873521 4.266988 2.215827 19 C 4.443185 4.373029 2.449141 4.878699 5.823146 20 C 4.715158 4.820690 2.436212 4.643480 6.139195 21 C 4.798980 2.529501 3.432420 6.006817 5.383490 22 C 3.914183 4.486483 6.153455 4.777193 2.434962 23 C 5.054977 5.078529 2.790128 5.177270 6.507904 24 C 4.935172 5.536421 7.009763 5.305162 3.583005 25 C 5.598201 3.471374 4.013407 6.513568 6.174335 26 C 6.157031 6.686713 8.308605 6.563289 4.720352 27 C 5.212392 5.775214 7.007558 5.349933 4.119446 28 C 7.349308 7.819792 9.410531 7.634241 5.969767 29 C 6.575060 7.053796 8.279939 6.615467 5.505195 30 C 7.528946 7.979835 9.398253 7.657087 6.297704 31 C 8.912519 9.315711 10.705812 8.968456 7.718095 32 H 1.095536 2.816878 2.633997 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176300 2.632276 34 H 2.720491 1.090097 2.898695 4.205175 3.013723 35 H 2.156734 4.157009 3.525806 1.090357 2.726637 36 H 2.170214 4.240238 2.700891 1.092451 3.442054 37 H 2.163085 4.697359 4.015263 1.092078 2.724732 38 H 3.224585 2.440767 2.697641 3.754809 3.745011 39 H 3.719533 3.919072 2.131040 3.554174 4.901276 40 H 5.164350 5.043939 3.425743 5.676757 6.473866 41 H 5.594665 5.741787 3.423487 5.334129 6.994424 42 H 4.941527 2.862909 3.749411 6.235325 5.514717 43 H 4.949764 5.344563 7.149284 5.826933 3.494838 44 H 6.458264 4.454274 4.801510 7.240113 7.034428 45 H 6.335083 6.866079 8.578393 6.859826 4.841216 46 H 4.560336 5.158803 6.150999 4.602048 3.712585 47 H 8.289507 8.732551 10.400815 8.605158 6.867502 48 H 7.044921 7.487029 8.529238 6.954252 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765454 0.000000 19 C 1.383640 2.788754 7.981057 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394144 4.197517 6.839922 4.125303 4.818308 22 C 6.637271 7.242012 1.368108 7.991686 8.513468 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897049 7.742084 1.474970 9.246089 9.113558 25 C 4.527255 4.172300 7.361973 5.128038 4.806483 26 C 9.113415 9.103343 2.508847 10.476026 10.470325 27 C 8.079066 7.506712 2.481873 9.378409 8.881022 28 C 10.306394 10.094892 3.779219 11.661062 11.474064 29 C 9.400935 8.676608 3.761310 10.682296 10.038903 30 C 10.435766 9.904997 4.267204 11.755367 11.279610 31 C 11.788899 11.129891 5.705713 13.093352 12.493625 32 H 2.764006 3.827956 4.316423 3.978457 4.790773 33 H 4.121787 4.472361 3.626704 5.449167 5.724479 34 H 2.942632 4.214229 4.642677 4.232644 5.214954 35 H 4.577608 3.786319 4.055876 5.598601 4.952840 36 H 3.417924 2.943284 5.331431 4.193455 3.797788 37 H 4.595744 4.579268 4.296004 5.552185 5.533393 38 H 3.969444 2.874391 4.901435 5.023352 4.187885 39 H 3.352740 1.083720 6.544934 3.872409 2.150564 40 H 2.153782 3.871281 8.644068 1.082569 3.411827 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323600 4.699929 7.061446 3.988960 5.211780 43 H 7.551045 8.276486 2.211949 8.896390 9.535881 44 H 5.402263 4.693556 8.106439 5.875275 5.211920 45 H 9.239834 9.497025 2.735935 10.604717 10.837897 46 H 7.305294 6.537635 2.666694 8.560524 7.901771 47 H 11.245074 11.129996 4.657202 12.608269 12.507577 48 H 9.738719 8.758978 4.631821 10.965076 10.087354 21 22 23 24 25 21 C 0.000000 22 C 6.811486 0.000000 23 C 4.763804 8.815025 0.000000 24 C 7.894133 2.538501 9.762657 0.000000 25 C 2.088158 7.684536 5.228557 8.128336 0.000000 26 C 8.980168 3.028773 11.066726 1.400548 9.295096 27 C 8.047150 3.765216 9.704322 1.400289 7.931169 28 C 10.048228 4.410190 12.167559 2.421230 10.159210 29 C 9.221526 4.947469 10.938248 2.420434 8.923955 30 C 10.157383 5.207353 12.109936 2.792412 9.990678 31 C 11.415401 6.621860 13.386665 4.230939 11.103759 32 H 4.775928 4.234028 4.824296 5.696454 5.927209 33 H 3.249923 3.800413 6.104907 4.647146 3.886481 34 H 2.646208 4.410940 5.194171 5.927500 4.133394 35 H 6.317084 4.857263 5.723619 4.842772 6.503501 36 H 5.993513 5.799999 4.322650 6.365255 6.457586 37 H 6.880144 4.686013 5.939091 5.334305 7.534548 38 H 3.771877 5.611234 5.075633 5.596447 3.255594 39 H 4.695290 7.212742 3.374477 7.350495 4.263903 40 H 4.572062 8.505824 2.162048 9.972986 5.820666 41 H 5.659519 9.383930 2.139944 9.782483 5.328574 42 H 1.081186 6.830546 4.884006 8.231146 3.149098 43 H 7.528520 1.079716 9.783730 2.942529 8.467959 44 H 3.131976 8.537499 5.763363 8.743876 1.080287 45 H 9.133865 2.734617 11.312915 2.160692 9.671359 46 H 7.397595 4.023472 8.789950 2.144554 7.166082 47 H 10.926303 5.077216 13.163931 3.406425 11.098927 48 H 9.545820 5.889414 11.089638 3.405707 9.021090 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808791 6.143350 8.076544 7.522087 8.388421 33 H 5.755092 4.909016 6.846570 6.150393 7.016385 34 H 6.962594 6.385393 8.189966 7.704170 8.516642 35 H 6.162551 4.636105 7.099710 5.818025 6.952357 36 H 7.643235 6.328626 8.696035 7.561443 8.660586 37 H 6.466057 5.532115 7.557631 6.772065 7.691274 38 H 6.936977 5.226495 7.792171 6.311359 7.520270 39 H 8.741365 6.936231 9.624961 8.014132 9.302223 40 H 11.144702 10.212319 12.378226 11.543042 12.560935 41 H 11.163367 9.420699 12.093961 10.500015 11.792778 42 H 9.247530 8.547104 10.396268 9.777074 10.636786 43 H 2.923158 4.302694 4.254193 5.302103 5.282167 44 H 9.916596 8.402461 10.679089 9.284980 10.390043 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339961 3.341156 0.000000 34 H 9.893834 2.573857 1.783483 0.000000 35 H 8.200736 3.061796 4.238103 4.687731 0.000000 36 H 9.943479 2.509400 4.736689 4.532741 1.778523 37 H 9.003740 2.491902 4.900989 4.835083 1.775137 38 H 8.697798 4.037876 2.548370 3.499527 3.434284 39 H 10.458414 4.277065 4.511720 4.671519 3.439449 40 H 13.925417 4.518385 6.127530 4.698691 6.488533 41 H 12.943027 5.762710 6.580688 6.223664 5.501802 42 H 11.942110 4.683687 3.643028 2.539149 6.703791 43 H 6.625248 5.171891 4.617366 5.172942 5.919773 44 H 11.413932 6.866894 4.775136 5.184957 7.118371 45 H 4.588771 6.832741 5.972524 6.974475 6.619800 46 H 4.605526 5.574614 4.396613 5.879931 3.792297 47 H 2.671226 8.955801 7.747532 9.034621 8.115521 48 H 2.672553 8.056064 6.631197 8.241843 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946230 4.791470 0.000000 39 H 3.052572 4.605709 2.415220 0.000000 40 H 5.022539 6.229353 5.996744 4.954909 0.000000 41 H 4.444082 6.216202 4.751096 2.506494 4.295010 42 H 6.219068 6.997999 4.581558 5.354564 4.198437 43 H 6.846020 5.664843 6.588511 8.267686 9.343660 44 H 7.141381 8.294927 3.774554 4.628909 6.596075 45 H 7.947488 6.666680 7.464449 9.246994 11.185473 46 H 5.505030 4.936378 4.298980 5.911019 9.446099 47 H 9.679163 8.465148 8.829140 10.685870 13.288426 48 H 7.813033 7.194283 6.398693 7.991226 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138473 0.000000 43 H 10.425425 7.478854 0.000000 44 H 5.536345 4.164859 9.324054 0.000000 45 H 11.601783 9.278687 2.277371 10.372183 0.000000 46 H 8.396517 7.964883 4.766836 7.606806 4.292403 47 H 13.148085 11.227699 4.714406 11.628759 2.464818 48 H 10.444457 10.192821 6.321577 9.266624 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953649884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3194 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000025 -0.000002915 -0.000001519 2 9 -0.000000053 -0.000002281 -0.000001043 3 9 0.000000205 0.000001171 -0.000001343 4 8 0.000000076 0.000001354 0.000000571 5 7 -0.000000119 -0.000000938 0.000002207 6 7 0.000000129 -0.000000176 -0.000001038 7 7 -0.000000389 0.000000030 0.000002921 8 7 -0.000000281 -0.000001125 0.000004036 9 7 0.000000137 0.000002564 0.000001572 10 6 0.000000036 -0.000000045 -0.000000276 11 6 0.000000026 -0.000000359 -0.000001804 12 6 -0.000000008 -0.000001394 0.000001063 13 6 0.000000138 0.000000436 -0.000000466 14 6 0.000000236 0.000001047 -0.000002775 15 6 0.000000053 -0.000001065 -0.000001483 16 6 -0.000000007 -0.000000856 -0.000000955 17 6 0.000000083 0.000001796 -0.000000304 18 6 0.000000032 -0.000001088 -0.000000876 19 6 0.000000023 -0.000000577 -0.000001261 20 6 0.000000166 0.000002104 -0.000000607 21 6 -0.000000323 -0.000001727 0.000002821 22 6 -0.000000078 -0.000002578 -0.000001163 23 6 0.000000046 0.000000902 -0.000001170 24 6 -0.000000033 -0.000000251 -0.000000338 25 6 -0.000000144 0.000000113 0.000004160 26 6 -0.000000195 -0.000001118 -0.000000354 27 6 0.000000004 0.000001158 0.000000390 28 6 0.000000060 -0.000000264 0.000000112 29 6 0.000000007 0.000001961 0.000000603 30 6 0.000000070 0.000001157 0.000000750 31 6 -0.000000033 0.000001977 0.000001021 32 1 0.000000050 -0.000001331 -0.000002250 33 1 -0.000000185 -0.000001275 0.000001385 34 1 -0.000000146 -0.000002453 0.000000515 35 1 0.000000221 0.000001881 -0.000002246 36 1 0.000000250 0.000001422 -0.000002990 37 1 0.000000293 0.000000637 -0.000003864 38 1 -0.000000069 0.000001446 0.000001457 39 1 0.000000113 0.000002672 -0.000000049 40 1 0.000000014 -0.000001522 -0.000001605 41 1 0.000000198 0.000003234 -0.000000515 42 1 -0.000000238 -0.000002958 0.000002198 43 1 -0.000000137 -0.000003504 -0.000001023 44 1 -0.000000260 0.000000960 0.000004949 45 1 -0.000000065 -0.000002204 -0.000000813 46 1 0.000000053 0.000001769 0.000000228 47 1 -0.000000039 -0.000000896 0.000000067 48 1 0.000000108 0.000003109 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001448 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 0.000000077 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= 7.73D-12 DEPred=-2.59D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00256 0.00323 0.00399 0.00639 0.00784 Eigenvalues --- 0.00917 0.01102 0.01345 0.01468 0.01511 Eigenvalues --- 0.01673 0.01835 0.01943 0.02096 0.02119 Eigenvalues --- 0.02149 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02209 0.02214 0.02227 0.02234 0.02240 Eigenvalues --- 0.02274 0.02280 0.02281 0.02308 0.02473 Eigenvalues --- 0.02510 0.02641 0.02836 0.03340 0.04037 Eigenvalues --- 0.04694 0.04899 0.05253 0.05435 0.05555 Eigenvalues --- 0.05652 0.05782 0.05965 0.06655 0.06878 Eigenvalues --- 0.07520 0.08330 0.08424 0.09314 0.12708 Eigenvalues --- 0.14710 0.15512 0.15932 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16011 Eigenvalues --- 0.16063 0.16076 0.16242 0.16648 0.17188 Eigenvalues --- 0.17695 0.19819 0.21115 0.21966 0.22313 Eigenvalues --- 0.22631 0.23086 0.23479 0.24087 0.24136 Eigenvalues --- 0.24382 0.24692 0.24934 0.25020 0.25122 Eigenvalues --- 0.25661 0.25922 0.26021 0.26331 0.27831 Eigenvalues --- 0.28688 0.28747 0.29441 0.30302 0.31661 Eigenvalues --- 0.32624 0.33373 0.34112 0.34303 0.34517 Eigenvalues --- 0.34547 0.34584 0.34651 0.34955 0.35252 Eigenvalues --- 0.35459 0.35483 0.35546 0.35606 0.35621 Eigenvalues --- 0.35695 0.35826 0.35947 0.36137 0.36318 Eigenvalues --- 0.37511 0.39896 0.41211 0.42096 0.42825 Eigenvalues --- 0.43157 0.44077 0.44764 0.45835 0.46479 Eigenvalues --- 0.46650 0.46845 0.47504 0.47543 0.47819 Eigenvalues --- 0.48111 0.49570 0.49917 0.51731 0.52713 Eigenvalues --- 0.52979 0.53865 0.56152 0.56729 0.61610 Eigenvalues --- 0.64445 0.69312 1.30473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.14529852D-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: 0.52156 0.47844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 -0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 -0.00000 0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.477312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575254 2.611123 2 9 0 -3.549022 -0.892842 1.752682 3 9 0 -6.948394 -0.977049 -1.461348 4 8 0 -0.786720 0.285443 -1.240515 5 7 0 -2.176591 2.001766 0.771963 6 7 0 1.562170 -1.048754 0.241950 7 7 0 -1.970194 2.735675 -0.340487 8 7 0 -3.793282 3.474999 0.761683 9 7 0 8.674548 0.822505 -1.718271 10 6 0 -1.503634 -0.190081 -0.129137 11 6 0 -0.871353 -1.552350 0.278039 12 6 0 -1.367131 0.826956 1.029353 13 6 0 -2.977646 -0.400923 -0.488532 14 6 0 -0.777676 -2.496298 -0.923291 15 6 0 0.491064 -1.368078 0.895017 16 6 0 -3.933644 -0.747359 0.463653 17 6 0 -3.427249 -0.257154 -1.801619 18 6 0 2.658349 -0.942778 1.073579 19 6 0 -5.271760 -0.946265 0.173235 20 6 0 -4.761797 -0.448900 -2.146734 21 6 0 -3.273843 2.445869 1.406107 22 6 0 2.401172 -1.189142 2.394520 23 6 0 -5.660462 -0.789934 -1.148824 24 6 0 3.961485 -0.574990 0.488680 25 6 0 -2.963043 3.608054 -0.300684 26 6 0 5.147304 -0.667924 1.228092 27 6 0 4.015778 -0.122113 -0.835240 28 6 0 6.361377 -0.307457 0.665594 29 6 0 5.226186 0.239276 -1.407633 30 6 0 6.402991 0.149073 -0.656897 31 6 0 7.661394 0.522206 -1.245587 32 1 0 -1.530169 -1.985185 1.038837 33 1 0 -0.318872 1.128067 1.100307 34 1 0 -1.690853 0.404721 1.980790 35 1 0 -0.106671 -2.071750 -1.670546 36 1 0 -1.762963 -2.646164 -1.370727 37 1 0 -0.385876 -3.465399 -0.607109 38 1 0 -1.007175 1.226961 -1.351358 39 1 0 -2.700780 0.003025 -2.562539 40 1 0 -5.980664 -1.210189 0.947674 41 1 0 -5.109322 -0.338277 -3.166647 42 1 0 -3.641058 1.995435 2.317822 43 1 0 3.078631 -1.157010 3.234640 44 1 0 -3.084649 4.365038 -1.061741 45 1 0 5.127637 -1.037458 2.247885 46 1 0 3.095200 -0.057262 -1.403572 47 1 0 7.278754 -0.382259 1.238558 48 1 0 5.267625 0.592347 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542643 4.240034 6.293558 0.000000 5 N 4.969735 3.350244 6.052365 2.987905 0.000000 6 N 2.561670 5.332064 8.679636 3.081408 4.854372 7 N 5.886802 4.476627 6.310557 2.866059 1.348617 8 N 7.035493 4.485508 5.892142 4.818867 2.187283 9 N 9.349406 12.822074 15.728341 9.488534 11.195496 10 C 3.804278 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127208 6.347194 2.385509 3.818291 12 C 3.566911 2.870811 6.372481 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829038 14 C 3.956151 4.172800 6.377726 2.799785 5.006340 15 C 1.746748 4.157370 7.813507 2.987868 4.299695 16 C 5.211785 1.353032 3.584286 3.724782 3.277191 17 C 6.212560 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244608 9.935620 4.328055 5.669036 19 C 6.519924 2.337805 2.341775 4.861211 4.316183 20 C 7.362227 4.107718 2.351574 4.142671 4.605197 21 C 5.809642 3.367912 5.782818 4.225852 1.342880 22 C 1.716806 5.992041 10.115685 5.054753 5.811239 23 C 7.466656 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622758 11.090073 5.126004 6.663025 25 C 7.005414 4.981741 6.184928 4.081594 2.085482 26 C 4.705203 8.715037 12.394941 6.497352 7.808633 27 C 4.970296 8.032282 11.015262 4.836770 6.740876 28 C 6.079881 9.987013 13.495267 7.421595 8.845379 29 C 6.288639 9.395401 12.235307 6.015406 7.915689 30 C 6.759823 10.292435 13.422920 7.214649 8.892882 31 C 8.194242 11.690398 14.688098 8.451433 10.151136 32 H 2.793713 2.403862 6.051812 3.302107 4.047823 33 H 3.273663 3.865686 7.412432 2.531471 2.079010 34 H 3.199763 2.277827 6.434232 3.347908 2.061010 35 H 4.393196 4.995807 6.931905 2.490733 5.181115 36 H 4.824829 4.002477 5.448197 3.092624 5.134731 37 H 3.899070 4.710855 7.070237 3.825009 5.915945 38 H 5.158952 4.537578 6.337810 0.973316 2.544867 39 H 6.411975 4.488120 4.496153 2.343316 3.922835 40 H 6.935440 2.581013 2.606578 5.831135 4.981817 41 H 8.315993 5.190557 2.588100 4.773248 5.439610 42 H 5.661344 2.944486 5.835774 4.871661 2.129410 43 H 2.453882 6.796452 11.073659 6.086758 6.607572 44 H 7.963889 5.981799 6.605006 4.685673 3.126034 45 H 4.432968 8.691982 12.632996 6.992755 8.047794 46 H 4.894650 7.403095 10.085788 3.900428 6.063360 47 H 6.784593 10.851992 14.493274 8.464248 9.762419 48 H 7.113973 9.871692 12.354603 6.178093 8.226054 6 7 8 9 10 6 N 0.000000 7 N 5.209485 0.000000 8 N 7.029604 2.255001 0.000000 9 N 7.611175 10.902707 12.985864 0.000000 10 C 3.205337 2.970251 4.412353 10.351139 0.000000 11 C 2.485347 4.469584 5.834879 10.037401 1.556069 12 C 3.566384 2.425563 3.601387 10.410800 1.547609 13 C 4.643622 3.297746 4.153441 11.780605 1.531774 14 C 2.987985 5.397713 6.898508 10.049427 2.544865 15 C 1.294501 4.942170 6.467518 8.865514 2.532862 16 C 5.508536 4.078395 4.235190 12.891539 2.562598 17 C 5.449506 3.635237 4.542408 12.150148 2.549900 18 C 1.380016 6.078981 7.825444 6.863330 4.397179 19 C 6.835044 4.972015 4.698910 14.184705 3.855128 20 C 6.786619 4.604030 4.979347 13.503163 3.841003 21 C 6.079036 2.198654 1.320684 12.456368 3.526874 22 C 2.314560 6.480223 7.924116 7.766403 4.755468 23 C 7.359868 5.167341 5.032500 14.436645 4.321898 24 C 2.458056 6.843451 8.752905 5.388561 5.513382 25 C 6.515971 1.322263 1.354851 12.049994 4.072485 26 C 3.737739 8.043861 9.864858 4.831551 6.804806 27 C 2.835347 6.651586 8.744758 4.834892 5.564811 28 C 4.874564 8.926809 10.836664 3.508616 7.905933 29 C 4.219616 7.691469 9.824797 3.511103 6.863628 30 C 5.067175 8.769313 10.818417 2.596150 7.931475 31 C 6.471569 9.924018 11.998238 1.157623 9.260214 32 H 3.327837 4.937882 5.917103 10.937139 2.141791 33 H 3.002273 2.717932 4.206457 9.429706 2.157013 34 H 3.964633 3.301471 3.915743 11.013588 2.200144 35 H 2.736640 5.324764 7.090364 9.246015 2.805019 36 H 4.026035 5.483478 6.792496 11.004276 2.764262 37 H 3.218068 6.405815 7.851951 10.085241 3.493645 38 H 3.784052 2.055597 4.157043 9.697112 1.936054 39 H 5.210004 3.597032 4.929363 11.436014 2.718803 40 H 7.577497 5.771748 5.173995 15.033773 4.716348 41 H 7.525432 5.224029 5.630703 13.908280 4.716928 42 H 6.375729 3.225888 2.152638 13.013069 3.915695 43 H 3.356719 7.309252 8.648365 7.730724 5.766030 44 H 7.252702 2.101676 2.149233 12.298751 4.911055 45 H 4.091021 8.444845 10.107119 5.636526 7.095213 46 H 2.457841 5.881229 8.038431 5.657044 4.774003 47 H 5.840956 9.887260 11.734386 3.484614 8.890324 48 H 4.855247 7.832889 10.030409 3.488474 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865558 4.488809 17 C 3.540497 3.665213 1.395353 3.578472 4.884585 18 C 3.669231 4.397546 5.873521 4.266988 2.215827 19 C 4.443186 4.373029 2.449141 4.878705 5.823146 20 C 4.715154 4.820694 2.436212 4.643476 6.139192 21 C 4.798984 2.529501 3.432436 6.006826 5.383487 22 C 3.914183 4.486473 6.153451 4.777196 2.434962 23 C 5.054976 5.078531 2.790128 5.177271 6.507903 24 C 4.935172 5.536418 7.009764 5.305161 3.583005 25 C 5.598201 3.471374 4.013402 6.513569 6.174338 26 C 6.157032 6.686705 8.308605 6.563291 4.720353 27 C 5.212391 5.775219 7.007562 5.349926 4.119445 28 C 7.349309 7.819786 9.410531 7.634243 5.969768 29 C 6.575059 7.053800 8.279944 6.615461 5.505195 30 C 7.528946 7.979835 9.398256 7.657084 6.297704 31 C 8.912519 9.315712 10.705815 8.968453 7.718095 32 H 1.095536 2.816879 2.633995 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176299 2.632276 34 H 2.720490 1.090097 2.898698 4.205174 3.013715 35 H 2.156734 4.157007 3.525808 1.090357 2.726638 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724732 38 H 3.224586 2.440770 2.697635 3.754807 3.745017 39 H 3.719526 3.919077 2.131040 3.554163 4.901273 40 H 5.164353 5.043938 3.425743 5.676766 6.473867 41 H 5.594660 5.741792 3.423487 5.334122 6.994421 42 H 4.941534 2.862908 3.749436 6.235338 5.514710 43 H 4.949763 5.344550 7.149278 5.826937 3.494838 44 H 6.458263 4.454275 4.801500 7.240112 7.034432 45 H 6.335084 6.866067 8.578390 6.859832 4.841217 46 H 4.560334 5.158814 6.151005 4.602036 3.712584 47 H 8.289508 8.732542 10.400814 8.605162 6.867503 48 H 7.044920 7.487038 8.529245 6.954243 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765453 0.000000 19 C 1.383640 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394151 4.197544 6.839913 4.125314 4.818337 22 C 6.637267 7.242008 1.368108 7.991682 8.513463 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897050 7.742085 1.474970 9.246089 9.113558 25 C 4.527240 4.172305 7.361979 5.128021 4.806484 26 C 9.113413 9.103343 2.508847 10.476025 10.470325 27 C 8.079070 7.506716 2.481873 9.378412 8.881026 28 C 10.306394 10.094893 3.779219 11.661062 11.474066 29 C 9.400939 8.676613 3.761310 10.682300 10.038908 30 C 10.435768 9.905001 4.267204 11.755369 11.279613 31 C 11.788902 11.129896 5.705713 13.093355 12.493630 32 H 2.764008 3.827949 4.316423 3.978458 4.790767 33 H 4.121787 4.472362 3.626701 5.449166 5.724480 34 H 2.942636 4.214235 4.642666 4.232649 5.214961 35 H 4.577613 3.786315 4.055877 5.598606 4.952837 36 H 3.417933 2.943278 5.331431 4.193463 3.797783 37 H 4.595752 4.579262 4.296003 5.552192 5.533389 38 H 3.969437 2.874385 4.901445 5.023344 4.187877 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323623 4.699965 7.061429 3.988990 5.211822 43 H 7.551039 8.276481 2.211949 8.896384 9.535875 44 H 5.402242 4.693555 8.106450 5.875250 5.211913 45 H 9.239830 9.497023 2.735935 10.604714 10.837895 46 H 7.305301 6.537640 2.666694 8.560530 7.901776 47 H 11.245072 11.129997 4.657203 12.608268 12.507577 48 H 9.738725 8.758985 4.631820 10.965082 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811465 0.000000 23 C 4.763826 8.815020 0.000000 24 C 7.894126 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228548 8.128348 0.000000 26 C 8.980152 3.028773 11.066726 1.400548 9.295100 27 C 8.047158 3.765216 9.704326 1.400289 7.931195 28 C 10.048215 4.410190 12.167559 2.421230 10.159219 29 C 9.221534 4.947469 10.938252 2.420434 8.923984 30 C 10.157381 5.207353 12.109939 2.792413 9.990698 31 C 11.415401 6.621860 13.386669 4.230939 11.103782 32 H 4.775932 4.234029 4.824293 5.696454 5.927206 33 H 3.249919 3.800405 6.104908 4.647144 3.886483 34 H 2.646206 4.410922 5.194178 5.927490 4.133393 35 H 6.317092 4.857266 5.723621 4.842773 6.503504 36 H 5.993527 5.800001 4.322653 6.365255 6.457587 37 H 6.880152 4.686017 5.939093 5.334302 7.534549 38 H 3.771887 5.611237 5.075624 5.596459 3.255601 39 H 4.695320 7.212738 3.374477 7.350497 4.263919 40 H 4.572067 8.505820 2.162048 9.972987 5.820644 41 H 5.659552 9.383925 2.139944 9.782483 5.328582 42 H 1.081186 6.830517 4.884046 8.231130 3.149098 43 H 7.528493 1.079716 9.783724 2.942529 8.467950 44 H 3.131976 8.537498 5.763344 8.743894 1.080287 45 H 9.133840 2.734616 11.312912 2.160692 9.671354 46 H 7.397613 4.023473 8.789956 2.144554 7.166116 47 H 10.926284 5.077215 13.163931 3.406425 11.098931 48 H 9.545837 5.889415 11.089645 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143349 8.076545 7.522087 8.388421 33 H 5.755084 4.909021 6.846563 6.150397 7.016384 34 H 6.962579 6.385391 8.189953 7.704169 8.516634 35 H 6.162556 4.636099 7.099713 5.818019 6.952355 36 H 7.643238 6.328620 8.696037 7.561438 8.660584 37 H 6.466059 5.532104 7.557632 6.772053 7.691268 38 H 6.936986 5.226513 7.792182 6.311378 7.520285 39 H 8.741366 6.936236 9.624963 8.014138 9.302228 40 H 11.144701 10.212323 12.378225 11.543046 12.560938 41 H 11.163367 9.420702 12.093963 10.500020 11.792782 42 H 9.247503 8.547102 10.396243 9.777072 10.636773 43 H 2.923158 4.302695 4.254193 5.302104 5.282167 44 H 9.916607 8.402493 10.679105 9.285017 10.390071 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339960 3.341161 0.000000 34 H 9.893828 2.573858 1.783483 0.000000 35 H 8.200734 3.061796 4.238099 4.687728 0.000000 36 H 9.943477 2.509399 4.736689 4.532744 1.778523 37 H 9.003733 2.491903 4.900989 4.835082 1.775137 38 H 8.697814 4.037876 2.548373 3.499530 3.434281 39 H 10.458420 4.277057 4.511722 4.671525 3.439439 40 H 13.925420 4.518388 6.127530 4.698696 6.488540 41 H 12.943032 5.762702 6.580689 6.223672 5.501796 42 H 11.942099 4.683694 3.643020 2.539146 6.703803 43 H 6.625249 5.171892 4.617357 5.172921 5.919776 44 H 11.413965 6.866889 4.775139 5.184957 7.118373 45 H 4.588771 6.832743 5.972512 6.974455 6.619807 46 H 4.605526 5.574612 4.396624 5.879935 3.792284 47 H 2.671225 8.955802 7.747523 9.034605 8.115526 48 H 2.672553 8.056062 6.631205 8.241845 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946225 4.791468 0.000000 39 H 3.052559 4.605697 2.415217 0.000000 40 H 5.022550 6.229364 5.996736 4.954909 0.000000 41 H 4.444073 6.216194 4.751089 2.506493 4.295010 42 H 6.219090 6.998010 4.581569 5.354600 4.198462 43 H 6.846022 5.664849 6.588514 8.267681 9.343653 44 H 7.141378 8.294927 3.774559 4.628921 6.596045 45 H 7.947494 6.666688 7.464454 9.246994 11.185470 46 H 5.505020 4.936360 4.299004 5.911025 9.446105 47 H 9.679167 8.465152 8.829149 10.685872 13.288425 48 H 7.813024 7.194267 6.398716 7.991234 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138519 0.000000 43 H 10.425420 7.478816 0.000000 44 H 5.536344 4.164860 9.324051 0.000000 45 H 11.601782 9.278650 2.277368 10.372185 0.000000 46 H 8.396522 7.964893 4.766837 7.606846 4.292403 47 H 13.148086 11.227668 4.714405 11.628771 2.464818 48 H 10.444464 10.192829 6.321578 9.266671 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954571979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000055 -0.000003005 -0.000001648 2 9 -0.000000048 -0.000002286 -0.000001149 3 9 0.000000103 0.000001161 -0.000001382 4 8 0.000000016 0.000001367 0.000000367 5 7 -0.000000206 -0.000001067 0.000002202 6 7 0.000000051 -0.000000149 -0.000000941 7 7 -0.000000140 0.000000247 0.000003369 8 7 -0.000000382 -0.000001056 0.000003850 9 7 -0.000000002 0.000002574 0.000001541 10 6 -0.000000010 0.000000010 -0.000000106 11 6 0.000000075 -0.000000402 -0.000001683 12 6 -0.000000142 -0.000001222 0.000001036 13 6 -0.000000001 0.000000292 -0.000000515 14 6 0.000000207 0.000000970 -0.000002775 15 6 0.000000083 -0.000001002 -0.000001436 16 6 0.000000044 -0.000000812 -0.000000932 17 6 0.000000164 0.000001804 -0.000000307 18 6 -0.000000028 -0.000001070 -0.000000830 19 6 0.000000088 -0.000000594 -0.000001235 20 6 0.000000128 0.000002115 -0.000000682 21 6 -0.000000105 -0.000002002 0.000002708 22 6 -0.000000013 -0.000002596 -0.000001129 23 6 0.000000123 0.000000889 -0.000001042 24 6 -0.000000001 -0.000000298 -0.000000310 25 6 -0.000000267 0.000000071 0.000004045 26 6 -0.000000051 -0.000001086 -0.000000372 27 6 0.000000007 0.000001226 0.000000227 28 6 -0.000000055 -0.000000396 0.000000258 29 6 -0.000000086 0.000001979 0.000000631 30 6 -0.000000035 0.000001169 0.000000674 31 6 0.000000243 0.000002001 0.000001047 32 1 0.000000087 -0.000001317 -0.000002241 33 1 -0.000000174 -0.000001320 0.000001399 34 1 -0.000000138 -0.000002397 0.000000471 35 1 0.000000237 0.000001890 -0.000002261 36 1 0.000000252 0.000001428 -0.000003002 37 1 0.000000269 0.000000647 -0.000003870 38 1 -0.000000005 0.000001449 0.000001472 39 1 0.000000132 0.000002731 -0.000000028 40 1 0.000000027 -0.000001532 -0.000001588 41 1 0.000000179 0.000003255 -0.000000560 42 1 -0.000000318 -0.000002938 0.000002225 43 1 -0.000000099 -0.000003521 -0.000001037 44 1 -0.000000268 0.000001000 0.000004964 45 1 -0.000000049 -0.000002256 -0.000000795 46 1 0.000000089 0.000001817 0.000000227 47 1 -0.000000016 -0.000000938 0.000000085 48 1 0.000000091 0.000003171 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 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= -1.27D-11 DEPred=-2.48D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00260 0.00355 0.00422 0.00595 0.00785 Eigenvalues --- 0.00898 0.01110 0.01343 0.01468 0.01509 Eigenvalues --- 0.01653 0.01834 0.01940 0.02096 0.02119 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02199 Eigenvalues --- 0.02209 0.02212 0.02227 0.02234 0.02241 Eigenvalues --- 0.02274 0.02278 0.02281 0.02309 0.02466 Eigenvalues --- 0.02509 0.02632 0.02835 0.03324 0.04048 Eigenvalues --- 0.04700 0.04905 0.05262 0.05431 0.05557 Eigenvalues --- 0.05652 0.05782 0.05973 0.06625 0.06829 Eigenvalues --- 0.07498 0.08304 0.08418 0.09308 0.12679 Eigenvalues --- 0.14733 0.15469 0.15939 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16061 0.16080 0.16251 0.16675 0.17142 Eigenvalues --- 0.17753 0.19839 0.21166 0.21967 0.22311 Eigenvalues --- 0.22637 0.23041 0.23492 0.24091 0.24138 Eigenvalues --- 0.24467 0.24749 0.24932 0.25028 0.25122 Eigenvalues --- 0.25595 0.25921 0.26210 0.26317 0.27833 Eigenvalues --- 0.28692 0.28797 0.29428 0.30319 0.31654 Eigenvalues --- 0.32714 0.33403 0.34098 0.34292 0.34517 Eigenvalues --- 0.34567 0.34584 0.34690 0.34980 0.35250 Eigenvalues --- 0.35463 0.35483 0.35545 0.35618 0.35622 Eigenvalues --- 0.35695 0.35817 0.35948 0.36140 0.36342 Eigenvalues --- 0.37434 0.39916 0.41223 0.42102 0.42827 Eigenvalues --- 0.43152 0.44078 0.44654 0.45869 0.46477 Eigenvalues --- 0.46647 0.46842 0.47501 0.47547 0.47842 Eigenvalues --- 0.48101 0.49584 0.50025 0.51585 0.52767 Eigenvalues --- 0.53151 0.53839 0.56048 0.56754 0.61586 Eigenvalues --- 0.64557 0.69712 1.30510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.50311777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60049407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87868 A24 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 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0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95246 0.00000 0.00000 0.00001 0.00001 -2.95245 D90 0.18956 0.00000 0.00000 0.00001 0.00001 0.18957 D91 0.19921 0.00000 0.00000 0.00001 0.00001 0.19922 D92 -2.94195 0.00000 0.00000 0.00001 0.00001 -2.94194 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 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-0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.126204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742435 -1.575279 2.611125 2 9 0 -3.549018 -0.892850 1.752687 3 9 0 -6.948399 -0.977041 -1.461334 4 8 0 -0.786721 0.285430 -1.240516 5 7 0 -2.176581 2.001769 0.771951 6 7 0 1.562167 -1.048752 0.241955 7 7 0 -1.970160 2.735681 -0.340493 8 7 0 -3.793274 3.474999 0.761640 9 7 0 8.674535 0.822538 -1.718270 10 6 0 -1.503634 -0.190087 -0.129135 11 6 0 -0.871355 -1.552355 0.278047 12 6 0 -1.367129 0.826955 1.029350 13 6 0 -2.977647 -0.400927 -0.488527 14 6 0 -0.777682 -2.496308 -0.923280 15 6 0 0.491063 -1.368084 0.895022 16 6 0 -3.933643 -0.747363 0.463659 17 6 0 -3.427253 -0.257151 -1.801613 18 6 0 2.658349 -0.942785 1.073581 19 6 0 -5.271760 -0.946266 0.173244 20 6 0 -4.761802 -0.448894 -2.146724 21 6 0 -3.273847 2.445868 1.406072 22 6 0 2.401176 -1.189165 2.394520 23 6 0 -5.660465 -0.789930 -1.148813 24 6 0 3.961482 -0.574989 0.488682 25 6 0 -2.963013 3.608057 -0.300709 26 6 0 5.147305 -0.667942 1.228085 27 6 0 4.015769 -0.122087 -0.835230 28 6 0 6.361376 -0.307467 0.665587 29 6 0 5.226175 0.239311 -1.407622 30 6 0 6.402984 0.149089 -0.656895 31 6 0 7.661384 0.522230 -1.245585 32 1 0 -1.530171 -1.985186 1.038847 33 1 0 -0.318869 1.128060 1.100308 34 1 0 -1.690857 0.404726 1.980788 35 1 0 -0.106675 -2.071765 -1.670537 36 1 0 -1.762969 -2.646172 -1.370715 37 1 0 -0.385885 -3.465410 -0.607095 38 1 0 -1.007162 1.226953 -1.351356 39 1 0 -2.700785 0.003030 -2.562533 40 1 0 -5.980662 -1.210191 0.947685 41 1 0 -5.109330 -0.338265 -3.166636 42 1 0 -3.641081 1.995432 2.317779 43 1 0 3.078638 -1.157041 3.234639 44 1 0 -3.084603 4.365043 -1.061767 45 1 0 5.127643 -1.037497 2.247870 46 1 0 3.095188 -0.057222 -1.403556 47 1 0 7.278756 -0.382284 1.238544 48 1 0 5.267608 0.592402 -2.431947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429356 0.000000 3 F 8.723058 4.678975 0.000000 4 O 4.542653 4.240035 6.293558 0.000000 5 N 4.969757 3.350260 6.052364 2.987901 0.000000 6 N 2.561670 5.332056 8.679635 3.081402 4.854360 7 N 5.886815 4.476654 6.310582 2.866060 1.348617 8 N 7.035521 4.485526 5.892121 4.818852 2.187283 9 N 9.349406 12.822064 15.728336 9.488524 11.195468 10 C 3.804288 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127201 6.347196 2.385509 3.818292 12 C 3.566931 2.870816 6.372479 2.404666 1.449709 13 C 4.982565 2.364634 4.128575 2.415933 2.829038 14 C 3.956143 4.172791 6.377729 2.799784 5.006339 15 C 1.746747 4.157366 7.813509 2.987870 4.299695 16 C 5.211790 1.353032 3.584286 3.724782 3.277200 17 C 6.212569 3.612753 3.610055 2.753477 3.645563 18 C 2.536693 6.244604 9.935621 4.328055 5.669032 19 C 6.519928 2.337805 2.341775 4.861211 4.316190 20 C 7.362235 4.107718 2.351574 4.142670 4.605191 21 C 5.809673 3.367922 5.782789 4.225839 1.342880 22 C 1.716806 5.992041 10.115689 5.054761 5.811252 23 C 7.466662 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622752 11.090072 5.126000 6.663013 25 C 7.005433 4.981767 6.184939 4.081585 2.085483 26 C 4.705203 8.715034 12.394941 6.497352 7.808631 27 C 4.970295 8.032271 11.015258 4.836758 6.740844 28 C 6.079881 9.987009 13.495266 7.421593 8.845371 29 C 6.288639 9.395389 12.235303 6.015394 7.915654 30 C 6.759823 10.292427 13.422917 7.214642 8.892860 31 C 8.194242 11.690389 14.688094 8.451424 10.151110 32 H 2.793711 2.403853 6.051814 3.302108 4.047826 33 H 3.273679 3.865687 7.412431 2.531475 2.079009 34 H 3.199790 2.277826 6.434223 3.347909 2.061010 35 H 4.393189 4.995801 6.931909 2.490733 5.181113 36 H 4.824823 4.002468 5.448201 3.092622 5.134730 37 H 3.899056 4.710843 7.070240 3.825009 5.915945 38 H 5.158958 4.537585 6.337821 0.973316 2.544860 39 H 6.411985 4.488120 4.496154 2.343314 3.922821 40 H 6.935442 2.581013 2.606578 5.831135 4.981827 41 H 8.316001 5.190557 2.588100 4.773247 5.439600 42 H 5.661382 2.944482 5.835721 4.871647 2.129410 43 H 2.453882 6.796455 11.073664 6.086767 6.607590 44 H 7.963905 5.981828 6.605031 4.685665 3.126034 45 H 4.432969 8.691983 12.632998 6.992759 8.047805 46 H 4.894650 7.403081 10.085783 3.900411 6.063317 47 H 6.784593 10.851990 14.493274 8.464248 9.762418 48 H 7.113972 9.871678 12.354597 6.178077 8.226009 6 7 8 9 10 6 N 0.000000 7 N 5.209464 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611175 10.902656 12.985829 0.000000 10 C 3.205332 2.970258 4.412344 10.351130 0.000000 11 C 2.485347 4.469588 5.834874 10.037401 1.556068 12 C 3.566377 2.425562 3.601387 10.410785 1.547609 13 C 4.643619 3.297765 4.153428 11.780598 1.531774 14 C 2.987990 5.397718 6.898497 10.049435 2.544864 15 C 1.294501 4.942166 6.467518 8.865514 2.532862 16 C 5.508531 4.078422 4.235191 12.891530 2.562598 17 C 5.449506 3.635249 4.542376 12.150142 2.549900 18 C 1.380016 6.078965 7.825443 6.863330 4.397179 19 C 6.835041 4.972044 4.698906 14.184697 3.855128 20 C 6.786620 4.604047 4.979313 13.503158 3.841004 21 C 6.079027 2.198654 1.320684 12.456346 3.526864 22 C 2.314560 6.480223 7.924136 7.766403 4.755474 23 C 7.359867 5.167365 5.032480 14.436639 4.321898 24 C 2.458056 6.843424 8.752893 5.388561 5.513378 25 C 6.515951 1.322263 1.354851 12.049943 4.072484 26 C 3.737738 8.043842 9.864861 4.831551 6.804806 27 C 2.835348 6.651537 8.744722 4.834892 5.564800 28 C 4.874564 8.926782 10.836659 3.508617 7.905931 29 C 4.219617 7.691415 9.824756 3.511103 6.863617 30 C 5.067175 8.769271 10.818391 2.596150 7.931467 31 C 6.471570 9.923971 11.998207 1.157623 9.260206 32 H 3.327837 4.937890 5.917103 10.937140 2.141791 33 H 3.002262 2.717925 4.206460 9.429689 2.157014 34 H 3.964632 3.301471 3.915745 11.013581 2.200143 35 H 2.736643 5.324766 7.090352 9.246022 2.805019 36 H 4.026039 5.483487 6.792482 11.004283 2.764260 37 H 3.218078 6.405820 7.851943 10.085257 3.493644 38 H 3.784036 2.055595 4.157028 9.697084 1.936055 39 H 5.210006 3.597034 4.929323 11.436008 2.718803 40 H 7.577492 5.771779 5.174001 15.033765 4.716347 41 H 7.525434 5.224042 5.630661 13.908277 4.716929 42 H 6.375727 3.225888 2.152638 13.013062 3.915681 43 H 3.356719 7.309256 8.648393 7.730724 5.766038 44 H 7.252679 2.101676 2.149233 12.298686 4.911056 45 H 4.091020 8.444839 10.107139 5.636527 7.095216 46 H 2.457843 5.881169 8.038380 5.657043 4.773988 47 H 5.840955 9.887239 11.734389 3.484616 8.890324 48 H 4.855248 7.832823 10.030351 3.488474 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519899 2.530892 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879083 3.857661 2.487735 0.000000 16 C 3.171762 3.063573 1.393056 3.865554 4.488807 17 C 3.540502 3.665208 1.395353 3.578481 4.884589 18 C 3.669231 4.397545 5.873520 4.266989 2.215827 19 C 4.443185 4.373028 2.449141 4.878703 5.823145 20 C 4.715159 4.820689 2.436212 4.643484 6.139195 21 C 4.798979 2.529501 3.432416 6.006816 5.383489 22 C 3.914183 4.486485 6.153456 4.777192 2.434962 23 C 5.054977 5.078528 2.790128 5.177274 6.507904 24 C 4.935172 5.536412 7.009761 5.305165 3.583004 25 C 5.598200 3.471374 4.013408 6.513567 6.174334 26 C 6.157031 6.686708 8.308604 6.563289 4.720352 27 C 5.212392 5.775199 7.007554 5.349939 4.119446 28 C 7.349308 7.819784 9.410529 7.634243 5.969767 29 C 6.575060 7.053780 8.279935 6.615473 5.505195 30 C 7.528946 7.979823 9.398250 7.657091 6.297704 31 C 8.912519 9.315698 10.705809 8.968461 7.718095 32 H 1.095535 2.816880 2.633996 2.162736 2.118227 33 H 2.857618 1.092954 3.454172 4.176298 2.632275 34 H 2.720492 1.090097 2.898694 4.205176 3.013722 35 H 2.156734 4.157008 3.525809 1.090357 2.726637 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163085 4.697359 4.015264 1.092078 2.724732 38 H 3.224585 2.440766 2.697643 3.754808 3.745011 39 H 3.719533 3.919071 2.131040 3.554176 4.901278 40 H 5.164350 5.043939 3.425743 5.676761 6.473865 41 H 5.594666 5.741786 3.423487 5.334133 6.994426 42 H 4.941526 2.862909 3.749405 6.235323 5.514716 43 H 4.949763 5.344566 7.149284 5.826932 3.494838 44 H 6.458264 4.454274 4.801512 7.240111 7.034427 45 H 6.335082 6.866079 8.578393 6.859824 4.841215 46 H 4.560337 5.158785 6.150994 4.602056 3.712585 47 H 8.289507 8.732545 10.400813 8.605159 6.867502 48 H 7.044921 7.487011 8.529233 6.954260 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765455 0.000000 19 C 1.383640 2.788754 7.981055 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394142 4.197510 6.839918 4.125299 4.818300 22 C 6.637269 7.242014 1.368108 7.991684 8.513469 23 C 2.363005 2.386888 8.611914 1.386856 1.385542 24 C 7.897046 7.742085 1.474970 9.246086 9.113559 25 C 4.527259 4.172298 7.361967 5.128041 4.806482 26 C 9.113412 9.103344 2.508847 10.476024 10.470326 27 C 8.079061 7.506711 2.481873 9.378405 8.881023 28 C 10.306391 10.094893 3.779219 11.661060 11.474066 29 C 9.400930 8.676607 3.761310 10.682292 10.038903 30 C 10.435762 9.904997 4.267204 11.755364 11.279611 31 C 11.788895 11.129891 5.705714 13.093349 12.493626 32 H 2.764005 3.827955 4.316423 3.978456 4.790772 33 H 4.121787 4.472361 3.626698 5.449166 5.724479 34 H 2.942631 4.214227 4.642672 4.232642 5.214952 35 H 4.577610 3.786323 4.055877 5.598605 4.952845 36 H 3.417928 2.943286 5.331432 4.193460 3.797792 37 H 4.595746 4.579270 4.296006 5.552188 5.533397 38 H 3.969445 2.874393 4.901434 5.023354 4.187887 39 H 3.352740 1.083720 6.544937 3.872409 2.150564 40 H 2.153782 3.871281 8.644065 1.082569 3.411827 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323594 4.699920 7.061442 3.988951 5.211768 43 H 7.551043 8.276488 2.211949 8.896388 9.535882 44 H 5.402268 4.693556 8.106433 5.875280 5.211921 45 H 9.239832 9.497026 2.735935 10.604715 10.837899 46 H 7.305289 6.537634 2.666694 8.560521 7.901772 47 H 11.245071 11.129997 4.657203 12.608267 12.507578 48 H 9.738713 8.758977 4.631820 10.965072 10.087354 21 22 23 24 25 21 C 0.000000 22 C 6.811489 0.000000 23 C 4.763798 8.815025 0.000000 24 C 7.894123 2.538500 9.762656 0.000000 25 C 2.088158 7.684538 5.228558 8.128324 0.000000 26 C 8.980162 3.028774 11.066726 1.400548 9.295087 27 C 8.047132 3.765216 9.704321 1.400289 7.931146 28 C 10.048218 4.410190 12.167558 2.421230 10.159197 29 C 9.221504 4.947469 10.938247 2.420434 8.923929 30 C 10.157366 5.207353 12.109935 2.792413 9.990657 31 C 11.415382 6.621860 13.386665 4.230940 11.103735 32 H 4.775930 4.234028 4.824295 5.696454 5.927210 33 H 3.249924 3.800416 6.104907 4.647135 3.886481 34 H 2.646208 4.410941 5.194169 5.927492 4.133394 35 H 6.317081 4.857262 5.723625 4.842775 6.503498 36 H 5.993511 5.799998 4.322656 6.365257 6.457585 37 H 6.880143 4.686011 5.939095 5.334309 7.534547 38 H 3.771873 5.611237 5.075635 5.596441 3.255591 39 H 4.695283 7.212746 3.374477 7.350498 4.263899 40 H 4.572060 8.505820 2.162048 9.972983 5.820671 41 H 5.659510 9.383932 2.139944 9.782485 5.328572 42 H 1.081186 6.830550 4.883996 8.231138 3.149098 43 H 7.528525 1.079716 9.783729 2.942528 8.467963 44 H 3.131976 8.537501 5.763366 8.743862 1.080287 45 H 9.133865 2.734618 11.312914 2.160692 9.671357 46 H 7.397572 4.023472 8.789949 2.144554 7.166054 47 H 10.926296 5.077216 13.163931 3.406425 11.098916 48 H 9.545794 5.889414 11.089637 3.405707 9.021057 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808791 6.143350 8.076545 7.522088 8.388422 33 H 5.755086 4.908997 6.846560 6.150374 7.016370 34 H 6.962589 6.385379 8.189959 7.704156 8.516630 35 H 6.162552 4.636112 7.099712 5.818031 6.952361 36 H 7.643236 6.328631 8.696037 7.561449 8.660590 37 H 6.466058 5.532125 7.557635 6.772076 7.691282 38 H 6.936974 5.226483 7.792166 6.311346 7.520261 39 H 8.741368 6.936233 9.624963 8.014133 9.302225 40 H 11.144699 10.212315 12.378222 11.543037 12.560931 41 H 11.163370 9.420701 12.093964 10.500018 11.792781 42 H 9.247526 8.547087 10.396260 9.777055 10.636772 43 H 2.923159 4.302694 4.254194 5.302103 5.282167 44 H 9.916586 8.402436 10.679074 9.284951 10.390019 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339945 3.341158 0.000000 34 H 9.893822 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238100 4.687731 0.000000 36 H 9.943484 2.509400 4.736688 4.532743 1.778523 37 H 9.003748 2.491902 4.900988 4.835084 1.775137 38 H 8.697788 4.037876 2.548369 3.499526 3.434282 39 H 10.458416 4.277064 4.511720 4.671518 3.439453 40 H 13.925413 4.518384 6.127529 4.698689 6.488537 41 H 12.943030 5.762709 6.580687 6.223662 5.501808 42 H 11.942094 4.683688 3.643030 2.539150 6.703789 43 H 6.625248 5.171891 4.617371 5.172944 5.919771 44 H 11.413906 6.866896 4.775135 5.184958 7.118368 45 H 4.588772 6.832741 5.972523 6.974474 6.619798 46 H 4.605526 5.574614 4.396590 5.879915 3.792307 47 H 2.671226 8.955801 7.747525 9.034615 8.115522 48 H 2.672553 8.056064 6.631174 8.241826 6.046524 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946228 4.791469 0.000000 39 H 3.052572 4.605711 2.415221 0.000000 40 H 5.022545 6.229356 5.996746 4.954909 0.000000 41 H 4.444086 6.216206 4.751098 2.506494 4.295010 42 H 6.219066 6.997998 4.581555 5.354556 4.198430 43 H 6.846018 5.664840 6.588516 8.267690 9.343656 44 H 7.141380 8.294926 3.774551 4.628907 6.596081 45 H 7.947487 6.666677 7.464449 9.246997 11.185470 46 H 5.505037 4.936391 4.298965 5.911020 9.446095 47 H 9.679164 8.465150 8.829137 10.685873 13.288423 48 H 7.813040 7.194297 6.398677 7.991226 11.882543 41 42 43 44 45 41 H 0.000000 42 H 6.138461 0.000000 43 H 10.425428 7.478860 0.000000 44 H 5.536344 4.164859 9.324058 0.000000 45 H 11.601786 9.278689 2.277372 10.372180 0.000000 46 H 8.396520 7.964862 4.766836 7.606777 4.292403 47 H 13.148088 11.227694 4.714406 11.628747 2.464818 48 H 10.444460 10.192798 6.321577 9.266588 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956412818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3360 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000017 -0.000002863 -0.000001522 2 9 -0.000000052 -0.000002270 -0.000001074 3 9 0.000000246 0.000001164 -0.000001346 4 8 0.000000156 0.000001343 0.000000563 5 7 -0.000000009 -0.000001050 0.000002245 6 7 0.000000127 -0.000000317 -0.000001091 7 7 -0.000000465 -0.000000023 0.000002767 8 7 -0.000000107 -0.000001111 0.000003974 9 7 0.000000147 0.000002522 0.000001570 10 6 0.000000042 0.000000022 -0.000000322 11 6 0.000000071 -0.000000410 -0.000001788 12 6 -0.000000041 -0.000001395 0.000001034 13 6 0.000000143 0.000000439 -0.000000403 14 6 0.000000253 0.000001013 -0.000002759 15 6 -0.000000009 -0.000001049 -0.000001463 16 6 -0.000000073 -0.000000873 -0.000000906 17 6 0.000000033 0.000001785 -0.000000379 18 6 0.000000034 -0.000001066 -0.000000797 19 6 0.000000082 -0.000000564 -0.000001253 20 6 0.000000153 0.000002076 -0.000000596 21 6 -0.000000437 -0.000001557 0.000002861 22 6 -0.000000114 -0.000002536 -0.000001148 23 6 0.000000018 0.000000900 -0.000001185 24 6 -0.000000024 -0.000000265 -0.000000336 25 6 -0.000000308 0.000000156 0.000004288 26 6 -0.000000080 -0.000001038 -0.000000338 27 6 0.000000097 0.000001173 0.000000263 28 6 0.000000090 -0.000000166 -0.000000102 29 6 0.000000205 0.000001904 0.000000701 30 6 0.000000118 0.000001154 0.000000715 31 6 -0.000000353 0.000001922 0.000001182 32 1 0.000000039 -0.000001313 -0.000002241 33 1 -0.000000128 -0.000001276 0.000001393 34 1 -0.000000157 -0.000002462 0.000000527 35 1 0.000000222 0.000001891 -0.000002251 36 1 0.000000230 0.000001424 -0.000003008 37 1 0.000000276 0.000000650 -0.000003864 38 1 -0.000000122 0.000001462 0.000001450 39 1 0.000000129 0.000002688 -0.000000051 40 1 0.000000013 -0.000001519 -0.000001615 41 1 0.000000204 0.000003225 -0.000000515 42 1 -0.000000203 -0.000002964 0.000002240 43 1 -0.000000135 -0.000003485 -0.000001023 44 1 -0.000000241 0.000000901 0.000004967 45 1 -0.000000083 -0.000002175 -0.000000778 46 1 0.000000036 0.000001748 0.000000220 47 1 -0.000000103 -0.000000868 0.000000063 48 1 0.000000097 0.000003053 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000154 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= 7.23D-11 DEPred=-1.13D-11 R=-6.42D+00 Trust test=-6.42D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00337 0.00472 0.00672 0.00781 Eigenvalues --- 0.00926 0.01111 0.01347 0.01483 0.01515 Eigenvalues --- 0.01733 0.01841 0.01941 0.02097 0.02120 Eigenvalues --- 0.02149 0.02156 0.02185 0.02190 0.02198 Eigenvalues --- 0.02209 0.02215 0.02231 0.02234 0.02240 Eigenvalues --- 0.02274 0.02281 0.02284 0.02323 0.02479 Eigenvalues --- 0.02509 0.02647 0.02835 0.03389 0.04043 Eigenvalues --- 0.04691 0.04902 0.05259 0.05476 0.05557 Eigenvalues --- 0.05652 0.05798 0.05969 0.06708 0.06836 Eigenvalues --- 0.07557 0.08352 0.08436 0.09325 0.12745 Eigenvalues --- 0.14729 0.15549 0.15927 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16064 0.16081 0.16241 0.16626 0.17192 Eigenvalues --- 0.17705 0.19818 0.21235 0.21971 0.22318 Eigenvalues --- 0.22639 0.23138 0.23480 0.24073 0.24119 Eigenvalues --- 0.24363 0.24741 0.24932 0.25021 0.25117 Eigenvalues --- 0.25733 0.25923 0.26080 0.26346 0.27862 Eigenvalues --- 0.28721 0.28801 0.29473 0.30318 0.31670 Eigenvalues --- 0.32589 0.33429 0.34131 0.34324 0.34523 Eigenvalues --- 0.34533 0.34583 0.34634 0.34964 0.35253 Eigenvalues --- 0.35457 0.35483 0.35549 0.35603 0.35621 Eigenvalues --- 0.35697 0.35831 0.35950 0.36136 0.36333 Eigenvalues --- 0.37580 0.39960 0.41258 0.42097 0.42818 Eigenvalues --- 0.43148 0.44101 0.44817 0.45852 0.46507 Eigenvalues --- 0.46662 0.46921 0.47525 0.47557 0.47817 Eigenvalues --- 0.48128 0.49572 0.49930 0.51772 0.52729 Eigenvalues --- 0.52979 0.53868 0.56062 0.56725 0.61608 Eigenvalues --- 0.64560 0.69204 1.30432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.16582613D-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: 0.20141 0.79859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 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0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.575972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742431 -1.575261 2.611122 2 9 0 -3.549020 -0.892842 1.752683 3 9 0 -6.948396 -0.977046 -1.461343 4 8 0 -0.786721 0.285439 -1.240516 5 7 0 -2.176588 2.001767 0.771959 6 7 0 1.562170 -1.048754 0.241951 7 7 0 -1.970187 2.735675 -0.340490 8 7 0 -3.793279 3.475000 0.761674 9 7 0 8.674545 0.822515 -1.718269 10 6 0 -1.503634 -0.190082 -0.129137 11 6 0 -0.871354 -1.552351 0.278040 12 6 0 -1.367130 0.826956 1.029351 13 6 0 -2.977647 -0.400924 -0.488531 14 6 0 -0.777677 -2.496301 -0.923289 15 6 0 0.491063 -1.368080 0.895017 16 6 0 -3.933644 -0.747359 0.463655 17 6 0 -3.427251 -0.257154 -1.801618 18 6 0 2.658349 -0.942781 1.073579 19 6 0 -5.271760 -0.946264 0.173238 20 6 0 -4.761799 -0.448899 -2.146731 21 6 0 -3.273842 2.445870 1.406099 22 6 0 2.401172 -1.189149 2.394519 23 6 0 -5.660463 -0.789933 -1.148821 24 6 0 3.961484 -0.574990 0.488681 25 6 0 -2.963038 3.608054 -0.300691 26 6 0 5.147304 -0.667929 1.228091 27 6 0 4.015776 -0.122106 -0.835237 28 6 0 6.361376 -0.307459 0.665593 29 6 0 5.226184 0.239285 -1.407630 30 6 0 6.402990 0.149077 -0.656896 31 6 0 7.661392 0.522213 -1.245586 32 1 0 -1.530170 -1.985186 1.038838 33 1 0 -0.318870 1.128065 1.100305 34 1 0 -1.690852 0.404722 1.980789 35 1 0 -0.106672 -2.071754 -1.670545 36 1 0 -1.762965 -2.646166 -1.370725 37 1 0 -0.385878 -3.465402 -0.607107 38 1 0 -1.007173 1.226958 -1.351359 39 1 0 -2.700781 0.003025 -2.562538 40 1 0 -5.980663 -1.210188 0.947678 41 1 0 -5.109324 -0.338275 -3.166644 42 1 0 -3.641060 1.995436 2.317814 43 1 0 3.078632 -1.157019 3.234640 44 1 0 -3.084641 4.365037 -1.061748 45 1 0 5.127639 -1.037468 2.247881 46 1 0 3.095197 -0.057252 -1.403568 47 1 0 7.278754 -0.382265 1.238555 48 1 0 5.267621 0.592362 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542646 4.240034 6.293558 0.000000 5 N 4.969741 3.350247 6.052364 2.987904 0.000000 6 N 2.561670 5.332062 8.679636 3.081407 4.854369 7 N 5.886806 4.476632 6.310560 2.866059 1.348617 8 N 7.035500 4.485511 5.892137 4.818864 2.187283 9 N 9.349406 12.822071 15.728341 9.488532 11.195488 10 C 3.804281 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127207 6.347194 2.385509 3.818292 12 C 3.566917 2.870812 6.372481 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829037 14 C 3.956149 4.172799 6.377727 2.799784 5.006339 15 C 1.746748 4.157369 7.813507 2.987869 4.299695 16 C 5.211786 1.353031 3.584286 3.724782 3.277192 17 C 6.212562 3.612753 3.610055 2.753478 3.645570 18 C 2.536693 6.244606 9.935620 4.328056 5.669035 19 C 6.519924 2.337805 2.341775 4.861211 4.316184 20 C 7.362228 4.107718 2.351574 4.142671 4.605196 21 C 5.809650 3.367913 5.782812 4.225850 1.342880 22 C 1.716806 5.992040 10.115685 5.054756 5.811242 23 C 7.466657 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622756 11.090073 5.126003 6.663021 25 C 7.005420 4.981745 6.184928 4.081592 2.085482 26 C 4.705203 8.715035 12.394941 6.497352 7.808632 27 C 4.970296 8.032279 11.015262 4.836767 6.740867 28 C 6.079881 9.987012 13.495267 7.421595 8.845376 29 C 6.288639 9.395397 12.235307 6.015403 7.915679 30 C 6.759823 10.292432 13.422920 7.214648 8.892876 31 C 8.194242 11.690395 14.688098 8.451431 10.151129 32 H 2.793713 2.403861 6.051812 3.302107 4.047823 33 H 3.273668 3.865687 7.412432 2.531471 2.079010 34 H 3.199769 2.277827 6.434231 3.347908 2.061010 35 H 4.393194 4.995807 6.931907 2.490733 5.181115 36 H 4.824827 4.002477 5.448198 3.092623 5.134731 37 H 3.899066 4.710853 7.070238 3.825009 5.915945 38 H 5.158955 4.537579 6.337812 0.973316 2.544866 39 H 6.411978 4.488120 4.496153 2.343315 3.922833 40 H 6.935440 2.581013 2.606578 5.831135 4.981818 41 H 8.315994 5.190557 2.588100 4.773247 5.439608 42 H 5.661352 2.944486 5.835764 4.871658 2.129410 43 H 2.453882 6.796452 11.073660 6.086761 6.607577 44 H 7.963894 5.981804 6.605008 4.685671 3.126034 45 H 4.432968 8.691982 12.632996 6.992757 8.047796 46 H 4.894650 7.403091 10.085788 3.900424 6.063349 47 H 6.784593 10.851991 14.493274 8.464249 9.762419 48 H 7.113972 9.871688 12.354602 6.178090 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611176 10.902696 12.985855 0.000000 10 C 3.205336 2.970252 4.412351 10.351136 0.000000 11 C 2.485347 4.469585 5.834878 10.037401 1.556069 12 C 3.566382 2.425563 3.601387 10.410796 1.547609 13 C 4.643621 3.297749 4.153438 11.780604 1.531774 14 C 2.987986 5.397713 6.898506 10.049430 2.544864 15 C 1.294501 4.942170 6.467518 8.865514 2.532862 16 C 5.508535 4.078399 4.235189 12.891537 2.562598 17 C 5.449506 3.635238 4.542402 12.150148 2.549900 18 C 1.380016 6.078978 7.825444 6.863330 4.397179 19 C 6.835044 4.972020 4.698908 14.184703 3.855128 20 C 6.786619 4.604032 4.979340 13.503163 3.841003 21 C 6.079033 2.198654 1.320684 12.456361 3.526872 22 C 2.314560 6.480224 7.924121 7.766403 4.755469 23 C 7.359868 5.167344 5.032496 14.436645 4.321898 24 C 2.458056 6.843446 8.752902 5.388561 5.513381 25 C 6.515966 1.322263 1.354851 12.049983 4.072484 26 C 3.737739 8.043858 9.864858 4.831551 6.804806 27 C 2.835347 6.651574 8.744749 4.834892 5.564808 28 C 4.874564 8.926804 10.836663 3.508616 7.905932 29 C 4.219616 7.691456 9.824787 3.511104 6.863625 30 C 5.067175 8.769304 10.818410 2.596150 7.931473 31 C 6.471570 9.924007 11.998230 1.157623 9.260212 32 H 3.327837 4.937883 5.917103 10.937140 2.141791 33 H 3.002270 2.717931 4.206458 9.429700 2.157013 34 H 3.964631 3.301471 3.915743 11.013584 2.200144 35 H 2.736641 5.324764 7.090362 9.246018 2.805019 36 H 4.026036 5.483479 6.792494 11.004278 2.764261 37 H 3.218071 6.405816 7.851950 10.085246 3.493645 38 H 3.784049 2.055597 4.157040 9.697106 1.936054 39 H 5.210004 3.597032 4.929355 11.436013 2.718803 40 H 7.577495 5.771753 5.173995 15.033771 4.716347 41 H 7.525432 5.224031 5.630694 13.908281 4.716928 42 H 6.375727 3.225888 2.152638 13.013064 3.915692 43 H 3.356719 7.309255 8.648371 7.730724 5.766032 44 H 7.252697 2.101676 2.149233 12.298737 4.911055 45 H 4.091021 8.444845 10.107124 5.636526 7.095214 46 H 2.457841 5.881215 8.038419 5.657044 4.773999 47 H 5.840956 9.887257 11.734386 3.484614 8.890324 48 H 4.855247 7.832873 10.030394 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879081 3.857661 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865558 4.488808 17 C 3.540498 3.665212 1.395353 3.578474 4.884586 18 C 3.669231 4.397545 5.873520 4.266988 2.215827 19 C 4.443186 4.373028 2.449141 4.878705 5.823146 20 C 4.715155 4.820693 2.436212 4.643477 6.139192 21 C 4.798983 2.529501 3.432432 6.006824 5.383487 22 C 3.914183 4.486475 6.153452 4.777194 2.434962 23 C 5.054976 5.078530 2.790128 5.177273 6.507903 24 C 4.935172 5.536416 7.009763 5.305162 3.583004 25 C 5.598201 3.471374 4.013402 6.513568 6.174337 26 C 6.157032 6.686705 8.308604 6.563291 4.720353 27 C 5.212391 5.775213 7.007560 5.349930 4.119445 28 C 7.349309 7.819784 9.410531 7.634243 5.969768 29 C 6.575059 7.053794 8.279942 6.615464 5.505195 30 C 7.528946 7.979831 9.398254 7.657086 6.297704 31 C 8.912519 9.315707 10.705814 8.968455 7.718095 32 H 1.095536 2.816880 2.633995 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176298 2.632276 34 H 2.720491 1.090097 2.898698 4.205175 3.013716 35 H 2.156734 4.157007 3.525808 1.090357 2.726638 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724732 38 H 3.224586 2.440769 2.697636 3.754806 3.745016 39 H 3.719527 3.919076 2.131040 3.554165 4.901274 40 H 5.164352 5.043938 3.425743 5.676766 6.473866 41 H 5.594661 5.741791 3.423487 5.334124 6.994422 42 H 4.941533 2.862908 3.749430 6.235336 5.514711 43 H 4.949763 5.344554 7.149279 5.826935 3.494838 44 H 6.458263 4.454275 4.801501 7.240111 7.034431 45 H 6.335084 6.866069 8.578391 6.859830 4.841216 46 H 4.560335 5.158806 6.151003 4.602041 3.712584 47 H 8.289508 8.732542 10.400814 8.605162 6.867503 48 H 7.044920 7.487030 8.529242 6.954247 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765454 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394149 4.197537 6.839913 4.125311 4.818330 22 C 6.637267 7.242009 1.368108 7.991682 8.513464 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897049 7.742085 1.474970 9.246088 9.113559 25 C 4.527242 4.172303 7.361977 5.128023 4.806482 26 C 9.113413 9.103343 2.508847 10.476024 10.470325 27 C 8.079068 7.506715 2.481873 9.378411 8.881026 28 C 10.306393 10.094894 3.779219 11.661061 11.474066 29 C 9.400937 8.676612 3.761310 10.682298 10.038907 30 C 10.435766 9.905000 4.267204 11.755368 11.279613 31 C 11.788900 11.129895 5.705714 13.093353 12.493630 32 H 2.764008 3.827950 4.316423 3.978457 4.790767 33 H 4.121787 4.472362 3.626700 5.449166 5.724480 34 H 2.942635 4.214233 4.642666 4.232648 5.214960 35 H 4.577613 3.786317 4.055877 5.598607 4.952839 36 H 3.417933 2.943279 5.331431 4.193463 3.797785 37 H 4.595751 4.579263 4.296003 5.552192 5.533390 38 H 3.969438 2.874386 4.901444 5.023345 4.187878 39 H 3.352740 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323617 4.699957 7.061430 3.988983 5.211812 43 H 7.551039 8.276482 2.211949 8.896384 9.535876 44 H 5.402246 4.693553 8.106447 5.875254 5.211913 45 H 9.239830 9.497024 2.735935 10.604714 10.837896 46 H 7.305298 6.537639 2.666694 8.560528 7.901776 47 H 11.245071 11.129997 4.657203 12.608267 12.507578 48 H 9.738722 8.758984 4.631820 10.965080 10.087360 21 22 23 24 25 21 C 0.000000 22 C 6.811470 0.000000 23 C 4.763821 8.815021 0.000000 24 C 7.894124 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228548 8.128343 0.000000 26 C 8.980153 3.028773 11.066726 1.400548 9.295098 27 C 8.047150 3.765216 9.704325 1.400289 7.931183 28 C 10.048214 4.410190 12.167559 2.421230 10.159215 29 C 9.221525 4.947469 10.938252 2.420434 8.923971 30 C 10.157376 5.207353 12.109939 2.792413 9.990689 31 C 11.415395 6.621860 13.386669 4.230940 11.103771 32 H 4.775932 4.234029 4.824293 5.696454 5.927207 33 H 3.249920 3.800409 6.104907 4.647141 3.886483 34 H 2.646207 4.410925 5.194176 5.927489 4.133393 35 H 6.317090 4.857265 5.723622 4.842773 6.503502 36 H 5.993524 5.800000 4.322654 6.365255 6.457586 37 H 6.880150 4.686015 5.939093 5.334304 7.534548 38 H 3.771884 5.611239 5.075626 5.596456 3.255599 39 H 4.695313 7.212740 3.374477 7.350498 4.263914 40 H 4.572065 8.505819 2.162048 9.972986 5.820648 41 H 5.659544 9.383927 2.139944 9.782484 5.328578 42 H 1.081186 6.830523 4.884037 8.231130 3.149098 43 H 7.528499 1.079716 9.783724 2.942529 8.467955 44 H 3.131976 8.537501 5.763346 8.743888 1.080287 45 H 9.133845 2.734617 11.312913 2.160692 9.671356 46 H 7.397602 4.023472 8.789955 2.144554 7.166101 47 H 10.926285 5.077216 13.163931 3.406425 11.098929 48 H 9.545825 5.889414 11.089644 3.405707 9.021111 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808792 6.143349 8.076545 7.522087 8.388421 33 H 5.755084 4.909013 6.846561 6.150390 7.016379 34 H 6.962580 6.385386 8.189953 7.704164 8.516631 35 H 6.162555 4.636102 7.099713 5.818022 6.952357 36 H 7.643238 6.328623 8.696037 7.561441 8.660586 37 H 6.466059 5.532109 7.557633 6.772059 7.691272 38 H 6.936985 5.226507 7.792180 6.311371 7.520281 39 H 8.741367 6.936236 9.624964 8.014138 9.302228 40 H 11.144700 10.212321 12.378224 11.543044 12.560936 41 H 11.163369 9.420703 12.093964 10.500021 11.792783 42 H 9.247506 8.547096 10.396245 9.777066 10.636770 43 H 2.923158 4.302695 4.254193 5.302104 5.282167 44 H 9.916604 8.402481 10.679100 9.285002 10.390060 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339955 3.341161 0.000000 34 H 9.893825 2.573859 1.783483 0.000000 35 H 8.200736 3.061796 4.238099 4.687729 0.000000 36 H 9.943479 2.509399 4.736689 4.532744 1.778524 37 H 9.003737 2.491903 4.900989 4.835083 1.775137 38 H 8.697809 4.037876 2.548372 3.499529 3.434281 39 H 10.458420 4.277058 4.511722 4.671524 3.439442 40 H 13.925418 4.518387 6.127530 4.698695 6.488540 41 H 12.943033 5.762703 6.580688 6.223670 5.501799 42 H 11.942095 4.683694 3.643021 2.539147 6.703800 43 H 6.625249 5.171891 4.617361 5.172926 5.919775 44 H 11.413952 6.866890 4.775138 5.184957 7.118371 45 H 4.588771 6.832742 5.972514 6.974458 6.619805 46 H 4.605526 5.574612 4.396614 5.879929 3.792290 47 H 2.671226 8.955802 7.747523 9.034605 8.115526 48 H 2.672553 8.056063 6.631196 8.241839 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946225 4.791468 0.000000 39 H 3.052561 4.605699 2.415217 0.000000 40 H 5.022550 6.229363 5.996737 4.954909 0.000000 41 H 4.444076 6.216196 4.751090 2.506493 4.295010 42 H 6.219086 6.998008 4.581566 5.354592 4.198456 43 H 6.846021 5.664846 6.588516 8.267683 9.343653 44 H 7.141377 8.294926 3.774557 4.628917 6.596050 45 H 7.947492 6.666685 7.464454 9.246995 11.185469 46 H 5.505024 4.936368 4.298996 5.911025 9.446103 47 H 9.679167 8.465152 8.829148 10.685873 13.288424 48 H 7.813029 7.194275 6.398707 7.991233 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138508 0.000000 43 H 10.425421 7.478824 0.000000 44 H 5.536342 4.164860 9.324055 0.000000 45 H 11.601783 9.278657 2.277369 10.372186 0.000000 46 H 8.396522 7.964884 4.766837 7.606831 4.292403 47 H 13.148087 11.227671 4.714406 11.628767 2.464818 48 H 10.444465 10.192819 6.321578 9.266652 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955333352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000062 -0.000002952 -0.000001627 2 9 -0.000000034 -0.000002275 -0.000001101 3 9 0.000000148 0.000001165 -0.000001368 4 8 0.000000051 0.000001355 0.000000396 5 7 -0.000000163 -0.000001052 0.000002256 6 7 0.000000034 -0.000000188 -0.000000966 7 7 -0.000000256 0.000000166 0.000003112 8 7 -0.000000273 -0.000001119 0.000003872 9 7 0.000000031 0.000002568 0.000001545 10 6 0.000000028 0.000000027 -0.000000173 11 6 0.000000093 -0.000000406 -0.000001687 12 6 -0.000000134 -0.000001289 0.000001014 13 6 0.000000043 0.000000326 -0.000000498 14 6 0.000000222 0.000000970 -0.000002775 15 6 0.000000065 -0.000001029 -0.000001455 16 6 0.000000011 -0.000000832 -0.000000914 17 6 0.000000093 0.000001792 -0.000000382 18 6 -0.000000014 -0.000001051 -0.000000819 19 6 0.000000045 -0.000000584 -0.000001258 20 6 0.000000145 0.000002097 -0.000000646 21 6 -0.000000241 -0.000001866 0.000002797 22 6 -0.000000039 -0.000002607 -0.000001114 23 6 0.000000109 0.000000900 -0.000001093 24 6 0.000000013 -0.000000301 -0.000000315 25 6 -0.000000243 0.000000128 0.000004138 26 6 -0.000000002 -0.000001052 -0.000000369 27 6 0.000000068 0.000001229 0.000000173 28 6 -0.000000024 -0.000000310 0.000000067 29 6 0.000000092 0.000001953 0.000000713 30 6 0.000000046 0.000001193 0.000000632 31 6 -0.000000080 0.000001920 0.000001182 32 1 0.000000072 -0.000001313 -0.000002231 33 1 -0.000000138 -0.000001307 0.000001401 34 1 -0.000000149 -0.000002414 0.000000499 35 1 0.000000230 0.000001889 -0.000002257 36 1 0.000000245 0.000001426 -0.000003008 37 1 0.000000265 0.000000654 -0.000003869 38 1 -0.000000033 0.000001452 0.000001476 39 1 0.000000133 0.000002720 -0.000000018 40 1 0.000000025 -0.000001525 -0.000001585 41 1 0.000000191 0.000003243 -0.000000539 42 1 -0.000000275 -0.000002930 0.000002231 43 1 -0.000000097 -0.000003510 -0.000001029 44 1 -0.000000264 0.000000964 0.000004965 45 1 -0.000000060 -0.000002237 -0.000000780 46 1 0.000000074 0.000001801 0.000000226 47 1 -0.000000064 -0.000000921 0.000000082 48 1 0.000000077 0.000003132 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000026 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= -9.14D-11 DEPred=-5.58D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00324 0.00375 0.00611 0.00783 Eigenvalues --- 0.00896 0.01117 0.01344 0.01471 0.01510 Eigenvalues --- 0.01652 0.01833 0.01941 0.02097 0.02120 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02199 Eigenvalues --- 0.02210 0.02213 0.02229 0.02234 0.02241 Eigenvalues --- 0.02274 0.02280 0.02281 0.02309 0.02470 Eigenvalues --- 0.02510 0.02627 0.02836 0.03307 0.04054 Eigenvalues --- 0.04695 0.04898 0.05262 0.05470 0.05559 Eigenvalues --- 0.05651 0.05794 0.05966 0.06648 0.06760 Eigenvalues --- 0.07490 0.08302 0.08425 0.09307 0.12663 Eigenvalues --- 0.14747 0.15490 0.15938 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16060 0.16084 0.16255 0.16664 0.17170 Eigenvalues --- 0.17708 0.19841 0.21139 0.21972 0.22310 Eigenvalues --- 0.22644 0.23057 0.23498 0.24081 0.24140 Eigenvalues --- 0.24433 0.24783 0.24930 0.25022 0.25123 Eigenvalues --- 0.25676 0.25920 0.26220 0.26315 0.27850 Eigenvalues --- 0.28688 0.28803 0.29433 0.30324 0.31654 Eigenvalues --- 0.32688 0.33327 0.34107 0.34305 0.34520 Eigenvalues --- 0.34553 0.34582 0.34685 0.34985 0.35248 Eigenvalues --- 0.35462 0.35483 0.35548 0.35612 0.35621 Eigenvalues --- 0.35697 0.35832 0.35957 0.36137 0.36323 Eigenvalues --- 0.37505 0.39915 0.41227 0.42094 0.42825 Eigenvalues --- 0.43151 0.44080 0.44691 0.45848 0.46493 Eigenvalues --- 0.46655 0.46830 0.47499 0.47540 0.47826 Eigenvalues --- 0.48099 0.49567 0.50046 0.51594 0.52776 Eigenvalues --- 0.53119 0.53833 0.56065 0.56774 0.61557 Eigenvalues --- 0.64444 0.69830 1.30525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.29598461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90224966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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-0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.866436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575266 2.611117 2 9 0 -3.549018 -0.892833 1.752684 3 9 0 -6.948399 -0.977043 -1.461336 4 8 0 -0.786723 0.285437 -1.240524 5 7 0 -2.176585 2.001765 0.771957 6 7 0 1.562169 -1.048757 0.241948 7 7 0 -1.970196 2.735669 -0.340497 8 7 0 -3.793267 3.475006 0.761691 9 7 0 8.674546 0.822521 -1.718259 10 6 0 -1.503634 -0.190084 -0.129143 11 6 0 -0.871354 -1.552354 0.278033 12 6 0 -1.367125 0.826954 1.029345 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777677 -2.496301 -0.923298 15 6 0 0.491062 -1.368084 0.895012 16 6 0 -3.933644 -0.747354 0.463656 17 6 0 -3.427254 -0.257159 -1.801620 18 6 0 2.658347 -0.942783 1.073577 19 6 0 -5.271761 -0.946258 0.173242 20 6 0 -4.761803 -0.448903 -2.146730 21 6 0 -3.273827 2.445875 1.406112 22 6 0 2.401168 -1.189153 2.394517 23 6 0 -5.660466 -0.789931 -1.148816 24 6 0 3.961483 -0.574990 0.488682 25 6 0 -2.963041 3.608053 -0.300685 26 6 0 5.147300 -0.667918 1.228097 27 6 0 4.015778 -0.122117 -0.835240 28 6 0 6.361373 -0.307447 0.665602 29 6 0 5.226186 0.239277 -1.407630 30 6 0 6.402989 0.149080 -0.656891 31 6 0 7.661392 0.522217 -1.245578 32 1 0 -1.530172 -1.985189 1.038830 33 1 0 -0.318865 1.128063 1.100294 34 1 0 -1.690842 0.404720 1.980785 35 1 0 -0.106671 -2.071754 -1.670552 36 1 0 -1.762964 -2.646166 -1.370735 37 1 0 -0.385879 -3.465403 -0.607117 38 1 0 -1.007179 1.226955 -1.351369 39 1 0 -2.700785 0.003015 -2.562542 40 1 0 -5.980663 -1.210177 0.947685 41 1 0 -5.109330 -0.338283 -3.166643 42 1 0 -3.641034 1.995446 2.317834 43 1 0 3.078627 -1.157024 3.234638 44 1 0 -3.084651 4.365034 -1.061744 45 1 0 5.127632 -1.037449 2.247891 46 1 0 3.095201 -0.057270 -1.403575 47 1 0 7.278748 -0.382243 1.238568 48 1 0 5.267626 0.592345 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723048 4.678975 0.000000 4 O 4.542648 4.240034 6.293558 0.000000 5 N 4.969737 3.350238 6.052364 2.987905 0.000000 6 N 2.561670 5.332060 8.679637 3.081410 4.854366 7 N 5.886808 4.476618 6.310548 2.866058 1.348616 8 N 7.035492 4.485504 5.892152 4.818872 2.187283 9 N 9.349406 12.822067 15.728346 9.488535 11.195482 10 C 3.804280 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566913 2.870809 6.372482 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829037 14 C 3.956149 4.172807 6.377730 2.799782 5.006339 15 C 1.746748 4.157368 7.813506 2.987872 4.299693 16 C 5.211781 1.353031 3.584286 3.724781 3.277188 17 C 6.212559 3.612753 3.610055 2.753478 3.645574 18 C 2.536693 6.244603 9.935620 4.328059 5.669030 19 C 6.519919 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605199 21 C 5.809639 3.367910 5.782829 4.225857 1.342880 22 C 1.716806 5.992034 10.115681 5.054759 5.811237 23 C 7.466652 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622752 11.090074 5.126006 6.663016 25 C 7.005418 4.981734 6.184925 4.081597 2.085482 26 C 4.705203 8.715029 12.394941 6.497354 7.808621 27 C 4.970296 8.032278 11.015266 4.836772 6.740868 28 C 6.079881 9.987005 13.495268 7.421597 8.845365 29 C 6.288640 9.395396 12.235312 6.015408 7.915679 30 C 6.759823 10.292428 13.422923 7.214650 8.892870 31 C 8.194243 11.690391 14.688102 8.451434 10.151123 32 H 2.793713 2.403866 6.051808 3.302107 4.047824 33 H 3.273670 3.865685 7.412432 2.531469 2.079010 34 H 3.199760 2.277826 6.434234 3.347908 2.061010 35 H 4.393195 4.995813 6.931912 2.490731 5.181114 36 H 4.824828 4.002488 5.448203 3.092620 5.134732 37 H 3.899067 4.710863 7.070240 3.825007 5.915945 38 H 5.158959 4.537575 6.337807 0.973316 2.544868 39 H 6.411976 4.488120 4.496153 2.343316 3.922840 40 H 6.935433 2.581013 2.606578 5.831135 4.981813 41 H 8.315990 5.190557 2.588100 4.773248 5.439613 42 H 5.661337 2.944490 5.835793 4.871666 2.129410 43 H 2.453882 6.796445 11.073655 6.086764 6.607571 44 H 7.963894 5.981790 6.605000 4.685675 3.126034 45 H 4.432968 8.691973 12.632995 6.992757 8.047781 46 H 4.894651 7.403093 10.085793 3.900432 6.063356 47 H 6.784592 10.851983 14.493274 8.464249 9.762404 48 H 7.113973 9.871688 12.354609 6.178095 8.226046 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611176 10.902701 12.985846 0.000000 10 C 3.205335 2.970249 4.412357 10.351136 0.000000 11 C 2.485347 4.469583 5.834882 10.037401 1.556069 12 C 3.566377 2.425563 3.601387 10.410787 1.547609 13 C 4.643622 3.297740 4.153448 11.780605 1.531774 14 C 2.987987 5.397709 6.898513 10.049431 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508535 4.078386 4.235192 12.891536 2.562597 17 C 5.449507 3.635232 4.542421 12.150153 2.549900 18 C 1.380016 6.078982 7.825437 6.863330 4.397178 19 C 6.835044 4.972006 4.698913 14.184704 3.855128 20 C 6.786621 4.604025 4.979361 13.503169 3.841003 21 C 6.079029 2.198654 1.320684 12.456347 3.526879 22 C 2.314560 6.480227 7.924111 7.766403 4.755468 23 C 7.359869 5.167333 5.032510 14.436649 4.321898 24 C 2.458056 6.843450 8.752894 5.388561 5.513380 25 C 6.515968 1.322263 1.354851 12.049984 4.072485 26 C 3.737739 8.043857 9.864842 4.831551 6.804804 27 C 2.835347 6.651585 8.744751 4.834892 5.564809 28 C 4.874565 8.926803 10.836646 3.508616 7.905930 29 C 4.219616 7.691466 9.824787 3.511104 6.863626 30 C 5.067175 8.769308 10.818402 2.596150 7.931472 31 C 6.471570 9.924012 11.998221 1.157623 9.260211 32 H 3.327837 4.937880 5.917106 10.937140 2.141791 33 H 3.002264 2.717935 4.206455 9.429689 2.157013 34 H 3.964622 3.301471 3.915742 11.013571 2.200144 35 H 2.736642 5.324761 7.090370 9.246020 2.805019 36 H 4.026037 5.483473 6.792505 11.004280 2.764261 37 H 3.218071 6.405813 7.851956 10.085248 3.493645 38 H 3.784054 2.055597 4.157048 9.697111 1.936054 39 H 5.210006 3.597032 4.929378 11.436020 2.718803 40 H 7.577495 5.771738 5.173996 15.033771 4.716347 41 H 7.525434 5.224025 5.630720 13.908289 4.716928 42 H 6.375719 3.225888 2.152638 13.013044 3.915701 43 H 3.356719 7.309258 8.648358 7.730724 5.766031 44 H 7.252701 2.101676 2.149233 12.298745 4.911055 45 H 4.091022 8.444840 10.107101 5.636526 7.095210 46 H 2.457840 5.881231 8.038430 5.657044 4.774003 47 H 5.840957 9.887254 11.734365 3.484613 8.890321 48 H 4.855247 7.832887 10.030401 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865564 4.488808 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397539 5.873520 4.266989 2.215827 19 C 4.443187 4.373028 2.449141 4.878711 5.823145 20 C 4.715153 4.820695 2.436212 4.643477 6.139191 21 C 4.798987 2.529501 3.432444 6.006832 5.383484 22 C 3.914183 4.486470 6.153450 4.777195 2.434962 23 C 5.054975 5.078531 2.790128 5.177276 6.507902 24 C 4.935172 5.536408 7.009763 5.305164 3.583005 25 C 5.598202 3.471375 4.013402 6.513570 6.174338 26 C 6.157033 6.686694 8.308603 6.563296 4.720353 27 C 5.212391 5.775210 7.007563 5.349927 4.119445 28 C 7.349309 7.819773 9.410530 7.634247 5.969768 29 C 6.575059 7.053790 8.279945 6.615462 5.505195 30 C 7.528947 7.979823 9.398255 7.657088 6.297704 31 C 8.912519 9.315699 10.705815 8.968457 7.718095 32 H 1.095536 2.816882 2.633993 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720490 1.090097 2.898700 4.205175 3.013709 35 H 2.156734 4.157005 3.525811 1.090357 2.726638 36 H 2.170214 4.240240 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724732 38 H 3.224586 2.440770 2.697633 3.754804 3.745020 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164354 5.043937 3.425743 5.676773 6.473865 41 H 5.594658 5.741793 3.423487 5.334121 6.994420 42 H 4.941538 2.862908 3.749449 6.235347 5.514706 43 H 4.949763 5.344548 7.149276 5.826936 3.494838 44 H 6.458264 4.454275 4.801498 7.240112 7.034434 45 H 6.335086 6.866055 8.578388 6.859838 4.841217 46 H 4.560333 5.158808 6.151007 4.602035 3.712583 47 H 8.289509 8.732528 10.400812 8.605167 6.867503 48 H 7.044919 7.487029 8.529246 6.954243 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394156 4.197557 6.839903 4.125321 4.818351 22 C 6.637262 7.242008 1.368108 7.991677 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742088 1.474970 9.246087 9.113561 25 C 4.527235 4.172309 7.361977 5.128015 4.806487 26 C 9.113409 9.103345 2.508848 10.476022 10.470327 27 C 8.079069 7.506720 2.481873 9.378413 8.881031 28 C 10.306390 10.094896 3.779219 11.661059 11.474069 29 C 9.400938 8.676618 3.761310 10.682300 10.038913 30 C 10.435766 9.905004 4.267204 11.755368 11.279618 31 C 11.788899 11.129900 5.705713 13.093354 12.493635 32 H 2.764008 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472362 3.626694 5.449166 5.724481 34 H 2.942637 4.214237 4.642654 4.232650 5.214963 35 H 4.577619 3.786317 4.055878 5.598613 4.952841 36 H 3.417942 2.943276 5.331432 4.193472 3.797783 37 H 4.595757 4.579260 4.296005 5.552198 5.533388 38 H 3.969434 2.874384 4.901449 5.023341 4.187875 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323635 4.699982 7.061414 3.989005 5.211842 43 H 7.551034 8.276481 2.211949 8.896378 9.535874 44 H 5.402235 4.693556 8.106451 5.875242 5.211912 45 H 9.239825 9.497024 2.735936 10.604709 10.837896 46 H 7.305301 6.537645 2.666694 8.560532 7.901782 47 H 11.245067 11.129999 4.657203 12.608264 12.507580 48 H 9.738725 8.758991 4.631820 10.965084 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763838 8.815018 0.000000 24 C 7.894113 2.538500 9.762658 0.000000 25 C 2.088158 7.684532 5.228546 8.128344 0.000000 26 C 8.980133 3.028772 11.066725 1.400548 9.295092 27 C 8.047147 3.765217 9.704329 1.400289 7.931193 28 C 10.048195 4.410190 12.167560 2.421230 10.159209 29 C 9.221521 4.947470 10.938256 2.420434 8.923980 30 C 10.157363 5.207353 12.109941 2.792413 9.990690 31 C 11.415381 6.621860 13.386672 4.230940 11.103773 32 H 4.775936 4.234028 4.824290 5.696454 5.927206 33 H 3.249916 3.800405 6.104908 4.647132 3.886484 34 H 2.646205 4.410913 5.194180 5.927477 4.133393 35 H 6.317097 4.857266 5.723627 4.842775 6.503505 36 H 5.993536 5.800001 4.322658 6.365257 6.457588 37 H 6.880156 4.686017 5.939096 5.334305 7.534550 38 H 3.771891 5.611244 5.075622 5.596462 3.255604 39 H 4.695334 7.212741 3.374477 7.350501 4.263926 40 H 4.572071 8.505813 2.162048 9.972984 5.820636 41 H 5.659567 9.383926 2.139944 9.782488 5.328587 42 H 1.081186 6.830503 4.884065 8.231112 3.149098 43 H 7.528483 1.079716 9.783720 2.942529 8.467952 44 H 3.131976 8.537502 5.763339 8.743893 1.080287 45 H 9.133819 2.734615 11.312911 2.160692 9.671345 46 H 7.397607 4.023474 8.789960 2.144554 7.166118 47 H 10.926261 5.077215 13.163931 3.406425 11.098919 48 H 9.545827 5.889415 11.089650 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143348 8.076546 7.522086 8.388421 33 H 5.755071 4.909009 6.846548 6.150383 7.016369 34 H 6.962563 6.385379 8.189937 7.704155 8.516619 35 H 6.162560 4.636100 7.099718 5.818020 6.952359 36 H 7.643242 6.328621 8.696041 7.561439 8.660587 37 H 6.466066 5.532105 7.557639 6.772056 7.691274 38 H 6.936988 5.226517 7.792183 6.311380 7.520286 39 H 8.741370 6.936242 9.624968 8.014145 9.302234 40 H 11.144696 10.212322 12.378221 11.543045 12.560935 41 H 11.163371 9.420709 12.093968 10.500028 11.792789 42 H 9.247479 8.547088 10.396217 9.777055 10.636751 43 H 2.923156 4.302696 4.254192 5.302105 5.282168 44 H 9.916602 8.402495 10.679100 9.285016 10.390067 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339944 3.341165 0.000000 34 H 9.893812 2.573861 1.783483 0.000000 35 H 8.200738 3.061796 4.238094 4.687727 0.000000 36 H 9.943481 2.509399 4.736688 4.532747 1.778524 37 H 9.003739 2.491903 4.900987 4.835082 1.775137 38 H 8.697814 4.037876 2.548373 3.499530 3.434279 39 H 10.458426 4.277052 4.511723 4.671527 3.439438 40 H 13.925418 4.518388 6.127529 4.698696 6.488548 41 H 12.943040 5.762697 6.580690 6.223674 5.501800 42 H 11.942075 4.683701 3.643016 2.539146 6.703809 43 H 6.625249 5.171891 4.617358 5.172913 5.919776 44 H 11.413960 6.866889 4.775140 5.184956 7.118374 45 H 4.588771 6.832744 5.972499 6.974439 6.619812 46 H 4.605526 5.574610 4.396614 5.879926 3.792282 47 H 2.671226 8.955803 7.747507 9.034587 8.115532 48 H 2.672553 8.056062 6.631192 8.241833 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946220 4.791466 0.000000 39 H 3.052551 4.605692 2.415217 0.000000 40 H 5.022561 6.229371 5.996733 4.954909 0.000000 41 H 4.444071 6.216192 4.751088 2.506493 4.295010 42 H 6.219104 6.998018 4.581574 5.354616 4.198475 43 H 6.846022 5.664848 6.588522 8.267684 9.343646 44 H 7.141377 8.294927 3.774562 4.628926 6.596034 45 H 7.947499 6.666696 7.464456 9.246997 11.185464 46 H 5.505018 4.936358 4.299009 5.911032 9.446106 47 H 9.679172 8.465161 8.829149 10.685876 13.288419 48 H 7.813025 7.194269 6.398717 7.991241 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138540 0.000000 43 H 10.425420 7.478800 0.000000 44 H 5.536345 4.164859 9.324056 0.000000 45 H 11.601784 9.278624 2.277365 10.372179 0.000000 46 H 8.396529 7.964885 4.766839 7.606852 4.292403 47 H 13.148091 11.227639 4.714404 11.628763 2.464818 48 H 10.444474 10.192815 6.321580 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955839132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000012 -0.000003002 -0.000001616 2 9 -0.000000016 -0.000002304 -0.000001070 3 9 0.000000154 0.000001166 -0.000001367 4 8 0.000000052 0.000001335 0.000000374 5 7 -0.000000203 -0.000001141 0.000002429 6 7 0.000000113 -0.000000199 -0.000001041 7 7 -0.000000078 0.000000428 0.000003130 8 7 -0.000000219 -0.000001251 0.000003907 9 7 0.000000053 0.000002561 0.000001505 10 6 0.000000032 0.000000052 -0.000000213 11 6 0.000000095 -0.000000446 -0.000001685 12 6 -0.000000146 -0.000001344 0.000000977 13 6 0.000000113 0.000000333 -0.000000466 14 6 0.000000225 0.000000992 -0.000002760 15 6 -0.000000004 -0.000000978 -0.000001407 16 6 -0.000000031 -0.000000821 -0.000000950 17 6 0.000000061 0.000001785 -0.000000429 18 6 0.000000026 -0.000001063 -0.000000822 19 6 0.000000035 -0.000000600 -0.000001244 20 6 0.000000139 0.000002105 -0.000000628 21 6 -0.000000428 -0.000001796 0.000002771 22 6 -0.000000072 -0.000002556 -0.000001117 23 6 0.000000114 0.000000890 -0.000001113 24 6 0.000000005 -0.000000294 -0.000000314 25 6 -0.000000331 0.000000105 0.000004018 26 6 -0.000000122 -0.000001100 -0.000000340 27 6 0.000000018 0.000001207 0.000000278 28 6 0.000000010 -0.000000388 0.000000256 29 6 -0.000000096 0.000001990 0.000000585 30 6 -0.000000055 0.000001162 0.000000651 31 6 0.000000189 0.000002007 0.000001100 32 1 0.000000065 -0.000001321 -0.000002217 33 1 -0.000000127 -0.000001309 0.000001401 34 1 -0.000000144 -0.000002402 0.000000508 35 1 0.000000218 0.000001881 -0.000002251 36 1 0.000000248 0.000001437 -0.000003007 37 1 0.000000258 0.000000642 -0.000003855 38 1 -0.000000037 0.000001466 0.000001475 39 1 0.000000134 0.000002743 -0.000000007 40 1 0.000000026 -0.000001531 -0.000001585 41 1 0.000000193 0.000003248 -0.000000532 42 1 -0.000000241 -0.000002949 0.000002191 43 1 -0.000000106 -0.000003511 -0.000001040 44 1 -0.000000237 0.000000971 0.000004956 45 1 -0.000000046 -0.000002239 -0.000000815 46 1 0.000000090 0.000001819 0.000000224 47 1 -0.000000011 -0.000000932 0.000000084 48 1 0.000000098 0.000003155 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004956 RMS 0.000001451 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 0.000000037 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= 5.00D-12 DEPred=-3.87D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00286 0.00369 0.00387 0.00605 0.00783 Eigenvalues --- 0.00902 0.01118 0.01343 0.01472 0.01511 Eigenvalues --- 0.01684 0.01834 0.01940 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02199 Eigenvalues --- 0.02209 0.02213 0.02228 0.02234 0.02241 Eigenvalues --- 0.02274 0.02279 0.02281 0.02312 0.02468 Eigenvalues --- 0.02509 0.02638 0.02838 0.03329 0.04048 Eigenvalues --- 0.04695 0.04902 0.05266 0.05456 0.05559 Eigenvalues --- 0.05652 0.05793 0.05964 0.06616 0.06816 Eigenvalues --- 0.07511 0.08307 0.08400 0.09309 0.12677 Eigenvalues --- 0.14709 0.15490 0.15933 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16061 0.16084 0.16256 0.16679 0.17155 Eigenvalues --- 0.17739 0.19825 0.21131 0.21967 0.22302 Eigenvalues --- 0.22630 0.23077 0.23495 0.24091 0.24142 Eigenvalues --- 0.24441 0.24768 0.24929 0.25024 0.25122 Eigenvalues --- 0.25665 0.25916 0.26184 0.26349 0.27841 Eigenvalues --- 0.28697 0.28862 0.29432 0.30320 0.31662 Eigenvalues --- 0.32681 0.33432 0.34110 0.34327 0.34520 Eigenvalues --- 0.34552 0.34582 0.34701 0.34992 0.35248 Eigenvalues --- 0.35465 0.35484 0.35547 0.35615 0.35623 Eigenvalues --- 0.35697 0.35829 0.35960 0.36140 0.36345 Eigenvalues --- 0.37474 0.39923 0.41232 0.42120 0.42835 Eigenvalues --- 0.43159 0.44063 0.44677 0.45855 0.46432 Eigenvalues --- 0.46655 0.46851 0.47514 0.47536 0.47829 Eigenvalues --- 0.48118 0.49607 0.50048 0.51605 0.52726 Eigenvalues --- 0.52984 0.53836 0.56036 0.56772 0.61556 Eigenvalues --- 0.64603 0.69749 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.29906950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.85740550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 0.00001 0.00001 -2.87869 D6 -0.79971 0.00000 0.00000 0.00001 0.00001 -0.79970 D7 1.32431 -0.00000 0.00000 0.00001 0.00001 1.32432 D8 3.02913 -0.00000 0.00000 -0.00001 -0.00001 3.02912 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 -0.00000 0.00000 -0.00001 -0.00001 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-0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.926400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575265 2.611122 2 9 0 -3.549019 -0.892841 1.752685 3 9 0 -6.948397 -0.977044 -1.461339 4 8 0 -0.786721 0.285437 -1.240518 5 7 0 -2.176586 2.001768 0.771956 6 7 0 1.562169 -1.048754 0.241952 7 7 0 -1.970183 2.735676 -0.340493 8 7 0 -3.793278 3.474998 0.761667 9 7 0 8.674544 0.822521 -1.718267 10 6 0 -1.503634 -0.190083 -0.129138 11 6 0 -0.871354 -1.552352 0.278041 12 6 0 -1.367128 0.826956 1.029349 13 6 0 -2.977647 -0.400924 -0.488530 14 6 0 -0.777679 -2.496303 -0.923287 15 6 0 0.491063 -1.368081 0.895018 16 6 0 -3.933643 -0.747358 0.463657 17 6 0 -3.427252 -0.257155 -1.801617 18 6 0 2.658349 -0.942782 1.073579 19 6 0 -5.271760 -0.946262 0.173241 20 6 0 -4.761800 -0.448899 -2.146729 21 6 0 -3.273842 2.445869 1.406094 22 6 0 2.401173 -1.189152 2.394519 23 6 0 -5.660464 -0.789932 -1.148818 24 6 0 3.961484 -0.574990 0.488681 25 6 0 -2.963035 3.608052 -0.300696 26 6 0 5.147305 -0.667936 1.228089 27 6 0 4.015775 -0.122098 -0.835234 28 6 0 6.361377 -0.307465 0.665592 29 6 0 5.226182 0.239295 -1.407626 30 6 0 6.402989 0.149080 -0.656894 31 6 0 7.661391 0.522218 -1.245583 32 1 0 -1.530170 -1.985185 1.038840 33 1 0 -0.318868 1.128065 1.100302 34 1 0 -1.690850 0.404724 1.980788 35 1 0 -0.106673 -2.071759 -1.670543 36 1 0 -1.762966 -2.646167 -1.370723 37 1 0 -0.385882 -3.465405 -0.607103 38 1 0 -1.007172 1.226956 -1.351361 39 1 0 -2.700783 0.003023 -2.562537 40 1 0 -5.980663 -1.210185 0.947682 41 1 0 -5.109326 -0.338275 -3.166642 42 1 0 -3.641061 1.995436 2.317809 43 1 0 3.078633 -1.157024 3.234639 44 1 0 -3.084638 4.365035 -1.061755 45 1 0 5.127640 -1.037482 2.247877 46 1 0 3.095195 -0.057239 -1.403563 47 1 0 7.278755 -0.382275 1.238552 48 1 0 5.267619 0.592378 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542648 4.240034 6.293558 0.000000 5 N 4.969745 3.350247 6.052364 2.987904 0.000000 6 N 2.561670 5.332060 8.679636 3.081406 4.854367 7 N 5.886810 4.476633 6.310562 2.866060 1.348617 8 N 7.035504 4.485510 5.892131 4.818863 2.187283 9 N 9.349406 12.822069 15.728341 9.488531 11.195483 10 C 3.804283 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127206 6.347194 2.385509 3.818292 12 C 3.566920 2.870812 6.372481 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172798 6.377727 2.799785 5.006339 15 C 1.746748 4.157368 7.813507 2.987870 4.299695 16 C 5.211787 1.353032 3.584286 3.724782 3.277193 17 C 6.212564 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244605 9.935620 4.328056 5.669034 19 C 6.519925 2.337805 2.341775 4.861211 4.316184 20 C 7.362229 4.107718 2.351574 4.142671 4.605195 21 C 5.809653 3.367912 5.782808 4.225849 1.342880 22 C 1.716806 5.992039 10.115685 5.054758 5.811244 23 C 7.466657 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622754 11.090073 5.126003 6.663019 25 C 7.005423 4.981746 6.184926 4.081591 2.085482 26 C 4.705203 8.715034 12.394941 6.497353 7.808633 27 C 4.970296 8.032276 11.015262 4.836766 6.740860 28 C 6.079881 9.987010 13.495268 7.421596 8.845376 29 C 6.288639 9.395395 12.235307 6.015401 7.915672 30 C 6.759823 10.292430 13.422920 7.214647 8.892872 31 C 8.194242 11.690393 14.688098 8.451431 10.151124 32 H 2.793712 2.403859 6.051812 3.302108 4.047823 33 H 3.273672 3.865687 7.412431 2.531472 2.079010 34 H 3.199772 2.277827 6.434230 3.347909 2.061010 35 H 4.393193 4.995806 6.931908 2.490734 5.181116 36 H 4.824826 4.002476 5.448199 3.092622 5.134730 37 H 3.899064 4.710851 7.070237 3.825009 5.915945 38 H 5.158957 4.537579 6.337812 0.973316 2.544865 39 H 6.411979 4.488120 4.496153 2.343315 3.922832 40 H 6.935439 2.581013 2.606578 5.831135 4.981819 41 H 8.315996 5.190557 2.588100 4.773247 5.439607 42 H 5.661356 2.944483 5.835758 4.871657 2.129410 43 H 2.453882 6.796452 11.073660 6.086763 6.607579 44 H 7.963897 5.981804 6.605007 4.685670 3.126034 45 H 4.432968 8.691981 12.632996 6.992759 8.047800 46 H 4.894650 7.403088 10.085788 3.900421 6.063338 47 H 6.784592 10.851990 14.493275 8.464250 9.762420 48 H 7.113972 9.871685 12.354603 6.178087 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611176 10.902689 12.985850 0.000000 10 C 3.205335 2.970253 4.412349 10.351135 0.000000 11 C 2.485347 4.469585 5.834877 10.037402 1.556069 12 C 3.566380 2.425563 3.601387 10.410792 1.547609 13 C 4.643621 3.297750 4.153435 11.780603 1.531774 14 C 2.987988 5.397714 6.898504 10.049433 2.544864 15 C 1.294501 4.942170 6.467518 8.865514 2.532862 16 C 5.508534 4.078401 4.235187 12.891536 2.562598 17 C 5.449506 3.635239 4.542397 12.150148 2.549900 18 C 1.380016 6.078977 7.825444 6.863330 4.397179 19 C 6.835043 4.972022 4.698904 14.184702 3.855128 20 C 6.786620 4.604034 4.979335 13.503163 3.841003 21 C 6.079032 2.198654 1.320684 12.456356 3.526871 22 C 2.314560 6.480225 7.924124 7.766403 4.755470 23 C 7.359868 5.167346 5.032490 14.436645 4.321898 24 C 2.458056 6.843443 8.752900 5.388561 5.513380 25 C 6.515964 1.322263 1.354851 12.049977 4.072483 26 C 3.737738 8.043858 9.864861 4.831551 6.804806 27 C 2.835348 6.651566 8.744742 4.834892 5.564806 28 C 4.874564 8.926803 10.836663 3.508617 7.905932 29 C 4.219617 7.691447 9.824779 3.511104 6.863623 30 C 5.067175 8.769298 10.818406 2.596150 7.931471 31 C 6.471570 9.924001 11.998225 1.157623 9.260211 32 H 3.327837 4.937884 5.917101 10.937140 2.141791 33 H 3.002267 2.717930 4.206459 9.429695 2.157013 34 H 3.964629 3.301471 3.915743 11.013580 2.200144 35 H 2.736641 5.324765 7.090361 9.246020 2.805019 36 H 4.026037 5.483479 6.792490 11.004281 2.764261 37 H 3.218074 6.405817 7.851947 10.085252 3.493644 38 H 3.784047 2.055597 4.157039 9.697103 1.936054 39 H 5.210005 3.597033 4.929350 11.436014 2.718803 40 H 7.577495 5.771755 5.173992 15.033770 4.716348 41 H 7.525433 5.224032 5.630688 13.908282 4.716928 42 H 6.375726 3.225888 2.152638 13.013061 3.915691 43 H 3.356719 7.309256 8.648375 7.730723 5.766033 44 H 7.252695 2.101676 2.149233 12.298730 4.911054 45 H 4.091020 8.444849 10.107130 5.636527 7.095215 46 H 2.457843 5.881203 8.038407 5.657044 4.773996 47 H 5.840956 9.887258 11.734390 3.484614 8.890324 48 H 4.855248 7.832861 10.030382 3.488474 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879081 3.857661 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865557 4.488808 17 C 3.540498 3.665212 1.395353 3.578475 4.884587 18 C 3.669231 4.397544 5.873520 4.266989 2.215827 19 C 4.443186 4.373028 2.449141 4.878705 5.823146 20 C 4.715155 4.820693 2.436212 4.643478 6.139193 21 C 4.798982 2.529501 3.432429 6.006823 5.383487 22 C 3.914183 4.486477 6.153453 4.777194 2.434962 23 C 5.054976 5.078530 2.790128 5.177273 6.507903 24 C 4.935172 5.536414 7.009763 5.305164 3.583004 25 C 5.598200 3.471374 4.013401 6.513567 6.174337 26 C 6.157031 6.686706 8.308605 6.563290 4.720352 27 C 5.212392 5.775207 7.007559 5.349934 4.119446 28 C 7.349308 7.819784 9.410531 7.634243 5.969767 29 C 6.575060 7.053788 8.279941 6.615469 5.505195 30 C 7.528947 7.979828 9.398254 7.657089 6.297704 31 C 8.912520 9.315704 10.705813 8.968458 7.718096 32 H 1.095536 2.816880 2.633995 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176298 2.632276 34 H 2.720490 1.090097 2.898698 4.205175 3.013716 35 H 2.156734 4.157008 3.525809 1.090357 2.726637 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724733 38 H 3.224586 2.440769 2.697636 3.754807 3.745016 39 H 3.719528 3.919075 2.131040 3.554167 4.901275 40 H 5.164352 5.043938 3.425743 5.676765 6.473866 41 H 5.594661 5.741790 3.423487 5.334125 6.994422 42 H 4.941531 2.862908 3.749427 6.235333 5.514711 43 H 4.949763 5.344556 7.149280 5.826935 3.494838 44 H 6.458262 4.454274 4.801500 7.240111 7.034431 45 H 6.335082 6.866072 8.578391 6.859828 4.841215 46 H 4.560337 5.158798 6.151001 4.602049 3.712585 47 H 8.289508 8.732543 10.400814 8.605161 6.867502 48 H 7.044922 7.487022 8.529240 6.954254 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765454 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394146 4.197534 6.839913 4.125308 4.818325 22 C 6.637267 7.242010 1.368108 7.991682 8.513465 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897048 7.742086 1.474970 9.246088 9.113559 25 C 4.527242 4.172300 7.361976 5.128022 4.806480 26 C 9.113412 9.103344 2.508847 10.476024 10.470326 27 C 8.079066 7.506715 2.481873 9.378410 8.881026 28 C 10.306392 10.094895 3.779219 11.661061 11.474067 29 C 9.400935 8.676612 3.761310 10.682297 10.038908 30 C 10.435765 9.905001 4.267204 11.755367 11.279614 31 C 11.788899 11.129896 5.705714 13.093353 12.493630 32 H 2.764007 3.827950 4.316423 3.978457 4.790768 33 H 4.121787 4.472362 3.626699 5.449166 5.724480 34 H 2.942635 4.214233 4.642665 4.232648 5.214959 35 H 4.577614 3.786319 4.055877 5.598608 4.952841 36 H 3.417933 2.943279 5.331432 4.193463 3.797785 37 H 4.595749 4.579264 4.296006 5.552190 5.533390 38 H 3.969439 2.874387 4.901443 5.023346 4.187879 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323613 4.699952 7.061430 3.988978 5.211807 43 H 7.551039 8.276484 2.211949 8.896384 9.535877 44 H 5.402246 4.693551 8.106446 5.875253 5.211910 45 H 9.239830 9.497025 2.735935 10.604714 10.837897 46 H 7.305296 6.537639 2.666694 8.560526 7.901776 47 H 11.245071 11.129998 4.657203 12.608267 12.507579 48 H 9.738720 8.758984 4.631820 10.965079 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811473 0.000000 23 C 4.763816 8.815021 0.000000 24 C 7.894123 2.538500 9.762657 0.000000 25 C 2.088158 7.684536 5.228546 8.128341 0.000000 26 C 8.980155 3.028773 11.066726 1.400548 9.295100 27 C 8.047144 3.765216 9.704325 1.400289 7.931175 28 C 10.048215 4.410190 12.167560 2.421230 10.159215 29 C 9.221518 4.947468 10.938251 2.420434 8.923962 30 C 10.157372 5.207353 12.109939 2.792413 9.990684 31 C 11.415391 6.621860 13.386669 4.230940 11.103766 32 H 4.775930 4.234028 4.824293 5.696454 5.927206 33 H 3.249921 3.800410 6.104907 4.647138 3.886483 34 H 2.646207 4.410926 5.194176 5.927487 4.133393 35 H 6.317089 4.857264 5.723624 4.842774 6.503502 36 H 5.993521 5.800000 4.322654 6.365256 6.457583 37 H 6.880148 4.686015 5.939093 5.334307 7.534547 38 H 3.771883 5.611240 5.075627 5.596455 3.255598 39 H 4.695309 7.212742 3.374477 7.350499 4.263911 40 H 4.572062 8.505819 2.162048 9.972985 5.820647 41 H 5.659539 9.383928 2.139944 9.782485 5.328575 42 H 1.081186 6.830525 4.884031 8.231129 3.149098 43 H 7.528503 1.079716 9.783725 2.942528 8.467958 44 H 3.131976 8.537502 5.763345 8.743885 1.080287 45 H 9.133851 2.734617 11.312913 2.160692 9.671362 46 H 7.397591 4.023472 8.789954 2.144554 7.166089 47 H 10.926288 5.077215 13.163932 3.406425 11.098931 48 H 9.545815 5.889414 11.089644 3.405707 9.021098 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808791 6.143350 8.076545 7.522088 8.388422 33 H 5.755085 4.909006 6.846561 6.150382 7.016375 34 H 6.962580 6.385381 8.189952 7.704158 8.516628 35 H 6.162553 4.636107 7.099713 5.818027 6.952359 36 H 7.643237 6.328627 8.696037 7.561445 8.660588 37 H 6.466059 5.532117 7.557635 6.772068 7.691278 38 H 6.936985 5.226502 7.792179 6.311366 7.520278 39 H 8.741368 6.936236 9.624965 8.014138 9.302229 40 H 11.144699 10.212320 12.378223 11.543043 12.560935 41 H 11.163370 9.420704 12.093965 10.500022 11.792784 42 H 9.247508 8.547091 10.396246 9.777059 10.636767 43 H 2.923158 4.302694 4.254193 5.302103 5.282166 44 H 9.916605 8.402472 10.679100 9.284993 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339950 3.341161 0.000000 34 H 9.893821 2.573859 1.783483 0.000000 35 H 8.200739 3.061796 4.238099 4.687729 0.000000 36 H 9.943482 2.509400 4.736688 4.532744 1.778523 37 H 9.003744 2.491902 4.900989 4.835082 1.775137 38 H 8.697806 4.037876 2.548371 3.499529 3.434282 39 H 10.458421 4.277058 4.511721 4.671524 3.439445 40 H 13.925418 4.518387 6.127530 4.698694 6.488541 41 H 12.943034 5.762703 6.580688 6.223670 5.501802 42 H 11.942091 4.683691 3.643023 2.539147 6.703799 43 H 6.625248 5.171891 4.617363 5.172927 5.919774 44 H 11.413946 6.866889 4.775139 5.184957 7.118372 45 H 4.588771 6.832741 5.972518 6.974461 6.619801 46 H 4.605526 5.574614 4.396603 5.879921 3.792298 47 H 2.671226 8.955801 7.747524 9.034606 8.115524 48 H 2.672553 8.056064 6.631186 8.241832 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946224 4.791469 0.000000 39 H 3.052561 4.605701 2.415218 0.000000 40 H 5.022550 6.229361 5.996738 4.954909 0.000000 41 H 4.444076 6.216197 4.751091 2.506494 4.295010 42 H 6.219082 6.998006 4.581565 5.354588 4.198451 43 H 6.846021 5.664846 6.588518 8.267685 9.343653 44 H 7.141375 8.294925 3.774557 4.628914 6.596050 45 H 7.947490 6.666682 7.464456 9.246996 11.185469 46 H 5.505030 4.936380 4.298988 5.911024 9.446101 47 H 9.679166 8.465152 8.829148 10.685874 13.288423 48 H 7.813034 7.194286 6.398700 7.991233 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138503 0.000000 43 H 10.425423 7.478828 0.000000 44 H 5.536339 4.164860 9.324057 0.000000 45 H 11.601784 9.278663 2.277370 10.372191 0.000000 46 H 8.396523 7.964875 4.766836 7.606818 4.292403 47 H 13.148089 11.227675 4.714405 11.628769 2.464818 48 H 10.444466 10.192810 6.321577 9.266638 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956006897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3354 2828. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1619 869. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000057 -0.000002903 -0.000001628 2 9 -0.000000051 -0.000002271 -0.000001081 3 9 0.000000135 0.000001160 -0.000001372 4 8 0.000000046 0.000001346 0.000000480 5 7 -0.000000191 -0.000000976 0.000002255 6 7 0.000000005 -0.000000186 -0.000000979 7 7 -0.000000379 0.000000006 0.000003047 8 7 -0.000000355 -0.000001134 0.000003953 9 7 0.000000029 0.000002561 0.000001576 10 6 0.000000013 -0.000000007 -0.000000197 11 6 0.000000067 -0.000000369 -0.000001731 12 6 -0.000000051 -0.000001305 0.000001026 13 6 0.000000044 0.000000361 -0.000000489 14 6 0.000000223 0.000001000 -0.000002779 15 6 0.000000090 -0.000001063 -0.000001462 16 6 0.000000060 -0.000000836 -0.000000961 17 6 0.000000113 0.000001800 -0.000000321 18 6 -0.000000010 -0.000001053 -0.000000841 19 6 0.000000018 -0.000000586 -0.000001259 20 6 0.000000156 0.000002103 -0.000000651 21 6 -0.000000170 -0.000001848 0.000002760 22 6 -0.000000059 -0.000002639 -0.000001086 23 6 0.000000108 0.000000904 -0.000001090 24 6 0.000000009 -0.000000285 -0.000000318 25 6 -0.000000090 0.000000186 0.000004161 26 6 -0.000000005 -0.000001059 -0.000000371 27 6 0.000000064 0.000001216 0.000000210 28 6 -0.000000006 -0.000000264 -0.000000006 29 6 0.000000177 0.000001948 0.000000717 30 6 0.000000039 0.000001183 0.000000676 31 6 -0.000000117 0.000001911 0.000001142 32 1 0.000000069 -0.000001318 -0.000002239 33 1 -0.000000175 -0.000001295 0.000001406 34 1 -0.000000150 -0.000002431 0.000000498 35 1 0.000000225 0.000001883 -0.000002254 36 1 0.000000259 0.000001421 -0.000002999 37 1 0.000000279 0.000000646 -0.000003872 38 1 -0.000000039 0.000001450 0.000001462 39 1 0.000000124 0.000002700 -0.000000027 40 1 0.000000025 -0.000001525 -0.000001586 41 1 0.000000191 0.000003239 -0.000000536 42 1 -0.000000269 -0.000002929 0.000002211 43 1 -0.000000100 -0.000003503 -0.000001021 44 1 -0.000000280 0.000000989 0.000004943 45 1 -0.000000065 -0.000002222 -0.000000776 46 1 0.000000051 0.000001787 0.000000218 47 1 -0.000000077 -0.000000908 0.000000075 48 1 0.000000078 0.000003113 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000049 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= 3.73D-11 DEPred=-6.93D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00267 0.00318 0.00393 0.00632 0.00784 Eigenvalues --- 0.00911 0.01123 0.01349 0.01474 0.01511 Eigenvalues --- 0.01697 0.01835 0.01942 0.02097 0.02120 Eigenvalues --- 0.02150 0.02156 0.02186 0.02190 0.02199 Eigenvalues --- 0.02209 0.02214 0.02229 0.02235 0.02241 Eigenvalues --- 0.02274 0.02280 0.02281 0.02313 0.02476 Eigenvalues --- 0.02510 0.02646 0.02838 0.03334 0.04044 Eigenvalues --- 0.04690 0.04896 0.05264 0.05462 0.05559 Eigenvalues --- 0.05652 0.05795 0.05963 0.06652 0.06855 Eigenvalues --- 0.07519 0.08340 0.08411 0.09312 0.12685 Eigenvalues --- 0.14719 0.15522 0.15933 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16063 0.16085 0.16247 0.16654 0.17186 Eigenvalues --- 0.17704 0.19824 0.21115 0.21970 0.22312 Eigenvalues --- 0.22635 0.23112 0.23495 0.24087 0.24135 Eigenvalues --- 0.24410 0.24746 0.24929 0.25019 0.25122 Eigenvalues --- 0.25710 0.25920 0.26111 0.26355 0.27850 Eigenvalues --- 0.28720 0.28850 0.29442 0.30344 0.31667 Eigenvalues --- 0.32652 0.33403 0.34120 0.34334 0.34522 Eigenvalues --- 0.34548 0.34583 0.34684 0.34978 0.35248 Eigenvalues --- 0.35461 0.35484 0.35549 0.35610 0.35623 Eigenvalues --- 0.35699 0.35841 0.35958 0.36134 0.36325 Eigenvalues --- 0.37517 0.39946 0.41242 0.42113 0.42826 Eigenvalues --- 0.43158 0.44071 0.44744 0.45848 0.46437 Eigenvalues --- 0.46658 0.46859 0.47517 0.47559 0.47829 Eigenvalues --- 0.48116 0.49620 0.49984 0.51723 0.52754 Eigenvalues --- 0.53032 0.53837 0.56081 0.56757 0.61564 Eigenvalues --- 0.64490 0.69543 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.95007340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67061261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.846805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575271 2.611113 2 9 0 -3.549017 -0.892833 1.752682 3 9 0 -6.948402 -0.977043 -1.461334 4 8 0 -0.786725 0.285435 -1.240529 5 7 0 -2.176582 2.001762 0.771957 6 7 0 1.562168 -1.048758 0.241945 7 7 0 -1.970200 2.735664 -0.340500 8 7 0 -3.793252 3.475018 0.761710 9 7 0 8.674546 0.822526 -1.718253 10 6 0 -1.503635 -0.190086 -0.129147 11 6 0 -0.871356 -1.552357 0.278027 12 6 0 -1.367123 0.826950 1.029341 13 6 0 -2.977649 -0.400925 -0.488536 14 6 0 -0.777678 -2.496303 -0.923305 15 6 0 0.491060 -1.368088 0.895007 16 6 0 -3.933644 -0.747353 0.463655 17 6 0 -3.427256 -0.257161 -1.801622 18 6 0 2.658345 -0.942784 1.073576 19 6 0 -5.271762 -0.946257 0.173243 20 6 0 -4.761806 -0.448905 -2.146730 21 6 0 -3.273813 2.445883 1.406125 22 6 0 2.401165 -1.189157 2.394515 23 6 0 -5.660468 -0.789931 -1.148816 24 6 0 3.961481 -0.574990 0.488682 25 6 0 -2.963037 3.608057 -0.300676 26 6 0 5.147296 -0.667901 1.228104 27 6 0 4.015779 -0.122132 -0.835245 28 6 0 6.361368 -0.307428 0.665610 29 6 0 5.226188 0.239262 -1.407634 30 6 0 6.402988 0.149082 -0.656888 31 6 0 7.661392 0.522221 -1.245574 32 1 0 -1.530173 -1.985192 1.038823 33 1 0 -0.318863 1.128059 1.100290 34 1 0 -1.690840 0.404716 1.980781 35 1 0 -0.106672 -2.071754 -1.670558 36 1 0 -1.762965 -2.646167 -1.370742 37 1 0 -0.385880 -3.465405 -0.607125 38 1 0 -1.007182 1.226953 -1.351374 39 1 0 -2.700788 0.003012 -2.562545 40 1 0 -5.980663 -1.210175 0.947686 41 1 0 -5.109334 -0.338285 -3.166643 42 1 0 -3.641014 1.995458 2.317851 43 1 0 3.078623 -1.157030 3.234637 44 1 0 -3.084650 4.365040 -1.061734 45 1 0 5.127625 -1.037417 2.247902 46 1 0 3.095205 -0.057298 -1.403585 47 1 0 7.278742 -0.382211 1.238582 48 1 0 5.267630 0.592319 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542649 4.240034 6.293558 0.000000 5 N 4.969735 3.350236 6.052366 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081411 4.854363 7 N 5.886808 4.476613 6.310543 2.866058 1.348616 8 N 7.035486 4.485510 5.892176 4.818880 2.187283 9 N 9.349406 12.822064 15.728349 9.488536 11.195478 10 C 3.804279 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566911 2.870808 6.372482 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172810 6.377731 2.799782 5.006340 15 C 1.746748 4.157367 7.813505 2.987873 4.299692 16 C 5.211778 1.353032 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753479 3.645577 18 C 2.536694 6.244599 9.935619 4.328060 5.669026 19 C 6.519915 2.337806 2.341775 4.861211 4.316180 20 C 7.362222 4.107718 2.351574 4.142671 4.605202 21 C 5.809633 3.367917 5.782850 4.225863 1.342880 22 C 1.716806 5.992030 10.115679 5.054760 5.811233 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622749 11.090074 5.126008 6.663011 25 C 7.005416 4.981733 6.184934 4.081602 2.085482 26 C 4.705203 8.715023 12.394940 6.497353 7.808608 27 C 4.970297 8.032278 11.015268 4.836777 6.740873 28 C 6.079881 9.986999 13.495268 7.421596 8.845353 29 C 6.288641 9.395396 12.235315 6.015411 7.915683 30 C 6.759824 10.292425 13.422925 7.214652 8.892866 31 C 8.194243 11.690388 14.688104 8.451435 10.151118 32 H 2.793712 2.403866 6.051806 3.302107 4.047823 33 H 3.273669 3.865684 7.412433 2.531470 2.079010 34 H 3.199756 2.277824 6.434234 3.347908 2.061010 35 H 4.393195 4.995815 6.931914 2.490731 5.181115 36 H 4.824828 4.002492 5.448205 3.092619 5.134733 37 H 3.899068 4.710865 7.070241 3.825007 5.915945 38 H 5.158961 4.537574 6.337806 0.973316 2.544869 39 H 6.411975 4.488120 4.496153 2.343316 3.922843 40 H 6.935429 2.581013 2.606578 5.831134 4.981812 41 H 8.315989 5.190557 2.588100 4.773248 5.439616 42 H 5.661328 2.944504 5.835822 4.871674 2.129410 43 H 2.453882 6.796440 11.073652 6.086766 6.607567 44 H 7.963893 5.981789 6.605006 4.685680 3.126034 45 H 4.432968 8.691966 12.632993 6.992755 8.047763 46 H 4.894652 7.403096 10.085797 3.900440 6.063370 47 H 6.784592 10.851976 14.493274 8.464247 9.762388 48 H 7.113974 9.871690 12.354614 6.178100 8.226055 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902702 12.985835 0.000000 10 C 3.205335 2.970247 4.412365 10.351135 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556068 12 C 3.566373 2.425563 3.601388 10.410783 1.547609 13 C 4.643622 3.297735 4.153463 11.780606 1.531774 14 C 2.987988 5.397707 6.898524 10.049433 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508534 4.078380 4.235206 12.891536 2.562597 17 C 5.449509 3.635229 4.542443 12.150156 2.549900 18 C 1.380016 6.078982 7.825429 6.863330 4.397178 19 C 6.835043 4.972000 4.698931 14.184704 3.855128 20 C 6.786621 4.604021 4.979387 13.503172 3.841003 21 C 6.079025 2.198654 1.320684 12.456336 3.526886 22 C 2.314559 6.480228 7.924101 7.766404 4.755468 23 C 7.359869 5.167327 5.032533 14.436651 4.321898 24 C 2.458056 6.843450 8.752885 5.388561 5.513379 25 C 6.515968 1.322263 1.354851 12.049981 4.072489 26 C 3.737741 8.043849 9.864821 4.831551 6.804801 27 C 2.835346 6.651595 8.744754 4.834892 5.564811 28 C 4.874566 8.926797 10.836626 3.508616 7.905927 29 C 4.219615 7.691476 9.824789 3.511104 6.863628 30 C 5.067176 8.769310 10.818391 2.596150 7.931471 31 C 6.471570 9.924014 11.998211 1.157623 9.260211 32 H 3.327837 4.937878 5.917112 10.937140 2.141790 33 H 3.002259 2.717938 4.206452 9.429683 2.157013 34 H 3.964618 3.301471 3.915741 11.013566 2.200144 35 H 2.736643 5.324759 7.090380 9.246022 2.805019 36 H 4.026038 5.483470 6.792519 11.004282 2.764262 37 H 3.218073 6.405811 7.851966 10.085250 3.493645 38 H 3.784056 2.055597 4.157055 9.697114 1.936053 39 H 5.210008 3.597030 4.929399 11.436025 2.718803 40 H 7.577494 5.771731 5.174011 15.033770 4.716347 41 H 7.525435 5.224022 5.630747 13.908294 4.716928 42 H 6.375714 3.225888 2.152638 13.013028 3.915711 43 H 3.356719 7.309260 8.648347 7.730725 5.766031 44 H 7.252703 2.101676 2.149233 12.298744 4.911059 45 H 4.091025 8.444827 10.107072 5.636526 7.095206 46 H 2.457838 5.881251 8.038445 5.657044 4.774008 47 H 5.840958 9.887243 11.734337 3.484614 8.890317 48 H 4.855245 7.832903 10.030411 3.488475 7.194803 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865566 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397534 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878714 5.823144 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798992 2.529501 3.432458 6.006841 5.383483 22 C 3.914183 4.486466 6.153449 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177277 6.507901 24 C 4.935173 5.536404 7.009763 5.305165 3.583005 25 C 5.598205 3.471375 4.013408 6.513576 6.174339 26 C 6.157034 6.686683 8.308601 6.563302 4.720354 27 C 5.212390 5.775212 7.007565 5.349924 4.119444 28 C 7.349310 7.819763 9.410528 7.634253 5.969769 29 C 6.575058 7.053791 8.279947 6.615460 5.505194 30 C 7.528947 7.979818 9.398256 7.657089 6.297704 31 C 8.912520 9.315695 10.705816 8.968458 7.718096 32 H 1.095536 2.816881 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176295 2.632273 34 H 2.720488 1.090097 2.898700 4.205174 3.013706 35 H 2.156734 4.157004 3.525813 1.090357 2.726638 36 H 2.170214 4.240240 2.700899 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724732 38 H 3.224586 2.440771 2.697631 3.754803 3.745022 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164354 5.043937 3.425742 5.676776 6.473864 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941546 2.862909 3.749468 6.235358 5.514704 43 H 4.949763 5.344545 7.149275 5.826937 3.494838 44 H 6.458267 4.454276 4.801502 7.240118 7.034436 45 H 6.335088 6.866040 8.578385 6.859848 4.841219 46 H 4.560331 5.158817 6.151012 4.602026 3.712582 47 H 8.289511 8.732515 10.400809 8.605175 6.867504 48 H 7.044918 7.487034 8.529250 6.954237 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383641 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394169 4.197575 6.839894 4.125338 4.818371 22 C 6.637260 7.242008 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897046 7.742089 1.474970 9.246086 9.113562 25 C 4.527238 4.172320 7.361974 5.128020 4.806498 26 C 9.113405 9.103345 2.508848 10.476019 10.470327 27 C 8.079070 7.506723 2.481873 9.378414 8.881034 28 C 10.306386 10.094896 3.779219 11.661057 11.474070 29 C 9.400939 8.676622 3.761310 10.682302 10.038917 30 C 10.435765 9.905007 4.267204 11.755368 11.279621 31 C 11.788899 11.129903 5.705714 13.093354 12.493638 32 H 2.764007 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472364 3.626688 5.449166 5.724482 34 H 2.942636 4.214237 4.642648 4.232650 5.214964 35 H 4.577621 3.786318 4.055880 5.598616 4.952842 36 H 3.417946 2.943275 5.331434 4.193476 3.797784 37 H 4.595759 4.579260 4.296007 5.552200 5.533388 38 H 3.969432 2.874383 4.901452 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411827 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323656 4.700004 7.061403 3.989031 5.211868 43 H 7.551030 8.276481 2.211950 8.896375 9.535873 44 H 5.402237 4.693565 8.106450 5.875244 5.211922 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305305 6.537651 2.666694 8.560535 7.901787 47 H 11.245062 11.129999 4.657202 12.608260 12.507580 48 H 9.738728 8.758996 4.631821 10.965087 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763857 8.815015 0.000000 24 C 7.894102 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228554 8.128340 0.000000 26 C 8.980112 3.028771 11.066724 1.400548 9.295078 27 C 8.047148 3.765218 9.704331 1.400289 7.931201 28 C 10.048174 4.410189 12.167559 2.421230 10.159196 29 C 9.221520 4.947471 10.938259 2.420435 8.923987 30 C 10.157352 5.207354 12.109943 2.792413 9.990687 31 C 11.415370 6.621861 13.386674 4.230940 11.103769 32 H 4.775942 4.234028 4.824287 5.696454 5.927208 33 H 3.249912 3.800402 6.104908 4.647126 3.886484 34 H 2.646204 4.410908 5.194180 5.927471 4.133392 35 H 6.317105 4.857267 5.723630 4.842777 6.503511 36 H 5.993549 5.800002 4.322660 6.365258 6.457595 37 H 6.880164 4.686018 5.939096 5.334308 7.534555 38 H 3.771897 5.611247 5.075620 5.596464 3.255609 39 H 4.695351 7.212741 3.374477 7.350504 4.263939 40 H 4.572085 8.505809 2.162048 9.972982 5.820639 41 H 5.659588 9.383925 2.139944 9.782490 5.328600 42 H 1.081186 6.830488 4.884093 8.231099 3.149098 43 H 7.528471 1.079716 9.783717 2.942530 8.467948 44 H 3.131976 8.537501 5.763345 8.743891 1.080287 45 H 9.133791 2.734613 11.312909 2.160692 9.671324 46 H 7.397620 4.023476 8.789964 2.144554 7.166138 47 H 10.926234 5.077213 13.163930 3.406425 11.098900 48 H 9.545833 5.889417 11.089654 3.405707 9.021140 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808794 6.143347 8.076547 7.522085 8.388422 33 H 5.755058 4.909011 6.846536 6.150384 7.016363 34 H 6.962552 6.385380 8.189926 7.704155 8.516613 35 H 6.162566 4.636096 7.099724 5.818017 6.952361 36 H 7.643248 6.328618 8.696047 7.561437 8.660589 37 H 6.466075 5.532099 7.557648 6.772052 7.691276 38 H 6.936986 5.226525 7.792181 6.311387 7.520289 39 H 8.741371 6.936246 9.624970 8.014150 9.302237 40 H 11.144692 10.212323 12.378217 11.543046 12.560934 41 H 11.163373 9.420713 12.093971 10.500033 11.792793 42 H 9.247454 8.547086 10.396193 9.777051 10.636736 43 H 2.923154 4.302699 4.254191 5.302108 5.282169 44 H 9.916590 8.402505 10.679089 9.285026 10.390066 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339938 3.341165 0.000000 34 H 9.893806 2.573861 1.783483 0.000000 35 H 8.200740 3.061796 4.238092 4.687725 0.000000 36 H 9.943483 2.509400 4.736687 4.532747 1.778524 37 H 9.003742 2.491903 4.900986 4.835081 1.775137 38 H 8.697817 4.037875 2.548375 3.499531 3.434278 39 H 10.458430 4.277050 4.511724 4.671528 3.439439 40 H 13.925417 4.518386 6.127528 4.698695 6.488551 41 H 12.943045 5.762694 6.580691 6.223675 5.501801 42 H 11.942059 4.683709 3.643010 2.539145 6.703819 43 H 6.625250 5.171890 4.617356 5.172908 5.919777 44 H 11.413959 6.866890 4.775141 5.184956 7.118380 45 H 4.588771 6.832747 5.972481 6.974422 6.619823 46 H 4.605526 5.574608 4.396626 5.879933 3.792272 47 H 2.671226 8.955804 7.747492 9.034573 8.115540 48 H 2.672554 8.056060 6.631197 8.241837 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791466 0.000000 39 H 3.052549 4.605691 2.415216 0.000000 40 H 5.022565 6.229373 5.996731 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506494 4.295010 42 H 6.219121 6.998028 4.581580 5.354636 4.198498 43 H 6.846022 5.664849 6.588526 8.267685 9.343641 44 H 7.141383 8.294932 3.774566 4.628938 6.596035 45 H 7.947509 6.666712 7.464451 9.246998 11.185458 46 H 5.505010 4.936345 4.299024 5.911038 9.446109 47 H 9.679180 8.465173 8.829146 10.685878 13.288414 48 H 7.813019 7.194259 6.398728 7.991247 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138566 0.000000 43 H 10.425419 7.478783 0.000000 44 H 5.536357 4.164859 9.324054 0.000000 45 H 11.601786 9.278591 2.277359 10.372160 0.000000 46 H 8.396534 7.964894 4.766843 7.606874 4.292404 47 H 13.148093 11.227608 4.714401 11.628745 2.464817 48 H 10.444480 10.192818 6.321583 9.266691 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952818240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3462 2660. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000122 -0.000003066 -0.000001640 2 9 -0.000000102 -0.000002273 -0.000001307 3 9 0.000000044 0.000001164 -0.000001402 4 8 0.000000033 0.000001436 0.000000359 5 7 0.000000028 -0.000001078 0.000002226 6 7 0.000000285 -0.000000186 -0.000001204 7 7 -0.000000118 0.000000423 0.000003693 8 7 -0.000000511 -0.000000925 0.000003795 9 7 0.000000188 0.000002597 0.000001452 10 6 -0.000000164 0.000000074 -0.000000083 11 6 0.000000083 -0.000000500 -0.000001680 12 6 -0.000000362 -0.000001148 0.000000992 13 6 -0.000000038 0.000000258 -0.000000420 14 6 0.000000252 0.000001005 -0.000002711 15 6 -0.000000229 -0.000000984 -0.000001277 16 6 0.000000011 -0.000000804 -0.000001009 17 6 0.000000298 0.000001783 -0.000000108 18 6 0.000000097 -0.000001120 -0.000000662 19 6 0.000000317 -0.000000573 -0.000001083 20 6 0.000000100 0.000002113 -0.000000716 21 6 -0.000000071 -0.000002146 0.000002753 22 6 -0.000000103 -0.000002464 -0.000001197 23 6 0.000000093 0.000000844 -0.000001033 24 6 -0.000000103 -0.000000270 -0.000000430 25 6 -0.000000309 -0.000000034 0.000003737 26 6 -0.000000158 -0.000001137 -0.000000305 27 6 0.000000038 0.000001167 0.000000409 28 6 0.000000188 -0.000000308 0.000000049 29 6 -0.000000003 0.000002030 0.000000623 30 6 0.000000074 0.000001154 0.000000693 31 6 -0.000000194 0.000001909 0.000001249 32 1 0.000000125 -0.000001326 -0.000002286 33 1 -0.000000202 -0.000001353 0.000001378 34 1 -0.000000059 -0.000002367 0.000000410 35 1 0.000000223 0.000001877 -0.000002267 36 1 0.000000247 0.000001451 -0.000003007 37 1 0.000000259 0.000000631 -0.000003851 38 1 0.000000006 0.000001401 0.000001447 39 1 0.000000115 0.000002732 -0.000000068 40 1 -0.000000008 -0.000001523 -0.000001640 41 1 0.000000158 0.000003253 -0.000000593 42 1 -0.000000286 -0.000002973 0.000002281 43 1 -0.000000167 -0.000003514 -0.000001090 44 1 -0.000000242 0.000000990 0.000004959 45 1 -0.000000058 -0.000002258 -0.000000849 46 1 0.000000081 0.000001834 0.000000248 47 1 -0.000000074 -0.000000946 0.000000033 48 1 0.000000095 0.000003152 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001455 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 0.000000092 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= -1.14D-11 DEPred=-1.85D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00286 0.00367 0.00426 0.00608 0.00784 Eigenvalues --- 0.00897 0.01130 0.01341 0.01487 0.01511 Eigenvalues --- 0.01689 0.01834 0.01941 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02209 0.02213 0.02229 0.02236 0.02242 Eigenvalues --- 0.02274 0.02279 0.02281 0.02314 0.02467 Eigenvalues --- 0.02508 0.02654 0.02839 0.03325 0.04048 Eigenvalues --- 0.04693 0.04906 0.05269 0.05491 0.05560 Eigenvalues --- 0.05652 0.05796 0.05964 0.06600 0.06792 Eigenvalues --- 0.07519 0.08290 0.08411 0.09306 0.12676 Eigenvalues --- 0.14725 0.15475 0.15939 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16062 0.16086 0.16249 0.16654 0.17146 Eigenvalues --- 0.17759 0.19791 0.21183 0.21968 0.22309 Eigenvalues --- 0.22636 0.23077 0.23492 0.24091 0.24131 Eigenvalues --- 0.24462 0.24799 0.24928 0.25029 0.25120 Eigenvalues --- 0.25647 0.25917 0.26202 0.26371 0.27838 Eigenvalues --- 0.28654 0.28860 0.29437 0.30310 0.31660 Eigenvalues --- 0.32677 0.33421 0.34102 0.34338 0.34523 Eigenvalues --- 0.34569 0.34582 0.34720 0.34998 0.35253 Eigenvalues --- 0.35464 0.35483 0.35547 0.35617 0.35624 Eigenvalues --- 0.35699 0.35828 0.35959 0.36141 0.36351 Eigenvalues --- 0.37481 0.39934 0.41278 0.42117 0.42824 Eigenvalues --- 0.43154 0.44064 0.44655 0.45861 0.46530 Eigenvalues --- 0.46657 0.46840 0.47513 0.47552 0.47873 Eigenvalues --- 0.48118 0.49578 0.50044 0.51430 0.52772 Eigenvalues --- 0.53154 0.53849 0.55842 0.56768 0.61549 Eigenvalues --- 0.64600 0.69789 1.30554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.31062221D-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= 2.86294473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 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0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00003 0.00003 -2.95245 D90 0.18954 0.00000 0.00000 0.00003 0.00003 0.18957 D91 0.19919 0.00000 0.00000 0.00003 0.00003 0.19922 D92 -2.94197 0.00000 0.00000 0.00003 0.00003 -2.94194 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-3.404034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575276 2.611120 2 9 0 -3.549016 -0.892838 1.752687 3 9 0 -6.948401 -0.977042 -1.461329 4 8 0 -0.786723 0.285432 -1.240523 5 7 0 -2.176581 2.001769 0.771951 6 7 0 1.562168 -1.048754 0.241952 7 7 0 -1.970177 2.735674 -0.340500 8 7 0 -3.793271 3.475001 0.761658 9 7 0 8.674540 0.822535 -1.718260 10 6 0 -1.503634 -0.190085 -0.129140 11 6 0 -0.871355 -1.552354 0.278040 12 6 0 -1.367125 0.826956 1.029345 13 6 0 -2.977648 -0.400926 -0.488530 14 6 0 -0.777681 -2.496306 -0.923288 15 6 0 0.491062 -1.368084 0.895017 16 6 0 -3.933643 -0.747357 0.463660 17 6 0 -3.427255 -0.257157 -1.801616 18 6 0 2.658348 -0.942785 1.073579 19 6 0 -5.271760 -0.946260 0.173247 20 6 0 -4.761804 -0.448901 -2.146724 21 6 0 -3.273836 2.445873 1.406087 22 6 0 2.401173 -1.189162 2.394518 23 6 0 -5.660467 -0.789931 -1.148811 24 6 0 3.961483 -0.574990 0.488682 25 6 0 -2.963028 3.608052 -0.300705 26 6 0 5.147304 -0.667942 1.228088 27 6 0 4.015772 -0.122089 -0.835230 28 6 0 6.361376 -0.307468 0.665593 29 6 0 5.226179 0.239308 -1.407620 30 6 0 6.402987 0.149087 -0.656890 31 6 0 7.661388 0.522228 -1.245578 32 1 0 -1.530171 -1.985186 1.038840 33 1 0 -0.318865 1.128063 1.100296 34 1 0 -1.690847 0.404726 1.980785 35 1 0 -0.106673 -2.071763 -1.670543 36 1 0 -1.762968 -2.646169 -1.370724 37 1 0 -0.385886 -3.465408 -0.607103 38 1 0 -1.007170 1.226952 -1.351366 39 1 0 -2.700787 0.003019 -2.562538 40 1 0 -5.980661 -1.210180 0.947690 41 1 0 -5.109333 -0.338278 -3.166637 42 1 0 -3.641056 1.995442 2.317802 43 1 0 3.078634 -1.157036 3.234638 44 1 0 -3.084629 4.365034 -1.061765 45 1 0 5.127640 -1.037496 2.247874 46 1 0 3.095192 -0.057225 -1.403558 47 1 0 7.278754 -0.382283 1.238552 48 1 0 5.267615 0.592398 -2.431945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723052 4.678975 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969751 3.350249 6.052365 2.987903 0.000000 6 N 2.561670 5.332057 8.679636 3.081407 4.854362 7 N 5.886816 4.476635 6.310566 2.866059 1.348617 8 N 7.035511 4.485512 5.892130 4.818860 2.187284 9 N 9.349405 12.822063 15.728343 9.488531 11.195471 10 C 3.804286 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347194 2.385509 3.818292 12 C 3.566926 2.870812 6.372481 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172799 6.377730 2.799783 5.006339 15 C 1.746747 4.157366 7.813507 2.987872 4.299694 16 C 5.211786 1.353031 3.584286 3.724781 3.277194 17 C 6.212565 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244602 9.935621 4.328059 5.669031 19 C 6.519923 2.337805 2.341775 4.861211 4.316185 20 C 7.362230 4.107718 2.351574 4.142671 4.605196 21 C 5.809660 3.367913 5.782806 4.225847 1.342880 22 C 1.716806 5.992036 10.115685 5.054763 5.811247 23 C 7.466657 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622750 11.090074 5.126005 6.663013 25 C 7.005430 4.981748 6.184928 4.081589 2.085483 26 C 4.705203 8.715031 12.394942 6.497356 7.808630 27 C 4.970296 8.032272 11.015264 4.836765 6.740848 28 C 6.079880 9.987006 13.495269 7.421598 8.845371 29 C 6.288639 9.395390 12.235309 6.015400 7.915659 30 C 6.759823 10.292426 13.422922 7.214648 8.892862 31 C 8.194242 11.690388 14.688100 8.451430 10.151113 32 H 2.793711 2.403859 6.051810 3.302107 4.047825 33 H 3.273680 3.865686 7.412432 2.531472 2.079010 34 H 3.199778 2.277826 6.434230 3.347909 2.061010 35 H 4.393190 4.995808 6.931913 2.490733 5.181115 36 H 4.824824 4.002479 5.448202 3.092618 5.134730 37 H 3.899059 4.710852 7.070238 3.825009 5.915945 38 H 5.158962 4.537580 6.337815 0.973316 2.544864 39 H 6.411982 4.488119 4.496154 2.343315 3.922831 40 H 6.935437 2.581013 2.606578 5.831134 4.981820 41 H 8.315997 5.190557 2.588100 4.773247 5.439607 42 H 5.661363 2.944484 5.835754 4.871656 2.129410 43 H 2.453882 6.796449 11.073659 6.086769 6.607583 44 H 7.963904 5.981806 6.605010 4.685668 3.126034 45 H 4.432968 8.691978 12.632996 6.992763 8.047802 46 H 4.894650 7.403083 10.085790 3.900418 6.063323 47 H 6.784592 10.851986 14.493276 8.464253 9.762417 48 H 7.113972 9.871679 12.354605 6.178084 8.226015 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902675 12.985835 0.000000 10 C 3.205333 2.970253 4.412348 10.351132 0.000000 11 C 2.485347 4.469585 5.834876 10.037402 1.556069 12 C 3.566375 2.425562 3.601387 10.410783 1.547609 13 C 4.643620 3.297752 4.153434 11.780602 1.531774 14 C 2.987990 5.397714 6.898503 10.049437 2.544864 15 C 1.294501 4.942169 6.467517 8.865514 2.532862 16 C 5.508532 4.078404 4.235187 12.891533 2.562597 17 C 5.449508 3.635241 4.542394 12.150150 2.549900 18 C 1.380016 6.078974 7.825441 6.863329 4.397179 19 C 6.835042 4.972025 4.698905 14.184701 3.855128 20 C 6.786621 4.604037 4.979332 13.503166 3.841003 21 C 6.079027 2.198654 1.320684 12.456343 3.526870 22 C 2.314560 6.480228 7.924127 7.766402 4.755473 23 C 7.359868 5.167349 5.032489 14.436646 4.321898 24 C 2.458056 6.843437 8.752894 5.388561 5.513380 25 C 6.515959 1.322263 1.354851 12.049961 4.072482 26 C 3.737738 8.043855 9.864858 4.831551 6.804807 27 C 2.835349 6.651553 8.744728 4.834892 5.564803 28 C 4.874564 8.926797 10.836658 3.508617 7.905932 29 C 4.219617 7.691432 9.824763 3.511103 6.863620 30 C 5.067175 8.769287 10.818395 2.596150 7.931470 31 C 6.471570 9.923989 11.998212 1.157623 9.260208 32 H 3.327837 4.937885 5.917102 10.937141 2.141791 33 H 3.002261 2.717929 4.206459 9.429684 2.157013 34 H 3.964625 3.301471 3.915744 11.013571 2.200144 35 H 2.736643 5.324764 7.090360 9.246024 2.805020 36 H 4.026039 5.483478 6.792489 11.004284 2.764260 37 H 3.218078 6.405816 7.851947 10.085259 3.493644 38 H 3.784045 2.055596 4.157037 9.697097 1.936055 39 H 5.210007 3.597033 4.929346 11.436017 2.718803 40 H 7.577493 5.771758 5.173993 15.033767 4.716347 41 H 7.525435 5.224035 5.630685 13.908287 4.716929 42 H 6.375722 3.225888 2.152638 13.013048 3.915690 43 H 3.356719 7.309261 8.648380 7.730722 5.766036 44 H 7.252689 2.101676 2.149233 12.298714 4.911054 45 H 4.091020 8.444850 10.107132 5.636527 7.095216 46 H 2.457844 5.881186 8.038390 5.657043 4.773992 47 H 5.840955 9.887254 11.734386 3.484615 8.890324 48 H 4.855249 7.832841 10.030362 3.488474 7.194790 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879081 3.857661 2.487735 0.000000 16 C 3.171763 3.063572 1.393056 3.865559 4.488807 17 C 3.540498 3.665212 1.395353 3.578476 4.884588 18 C 3.669232 4.397542 5.873521 4.266989 2.215827 19 C 4.443186 4.373028 2.449141 4.878707 5.823145 20 C 4.715155 4.820693 2.436212 4.643480 6.139194 21 C 4.798982 2.529501 3.432428 6.006822 5.383486 22 C 3.914183 4.486479 6.153454 4.777193 2.434962 23 C 5.054976 5.078530 2.790128 5.177275 6.507903 24 C 4.935173 5.536409 7.009762 5.305166 3.583005 25 C 5.598199 3.471374 4.013402 6.513566 6.174336 26 C 6.157031 6.686704 8.308605 6.563290 4.720352 27 C 5.212393 5.775198 7.007558 5.349939 4.119446 28 C 7.349308 7.819780 9.410531 7.634244 5.969767 29 C 6.575061 7.053778 8.279940 6.615474 5.505196 30 C 7.528947 7.979820 9.398253 7.657092 6.297704 31 C 8.912520 9.315695 10.705812 8.968462 7.718096 32 H 1.095536 2.816881 2.633994 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176297 2.632275 34 H 2.720491 1.090097 2.898697 4.205176 3.013715 35 H 2.156734 4.157007 3.525812 1.090357 2.726637 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163085 4.697359 4.015264 1.092078 2.724733 38 H 3.224586 2.440768 2.697638 3.754806 3.745016 39 H 3.719529 3.919075 2.131040 3.554168 4.901277 40 H 5.164352 5.043938 3.425743 5.676767 6.473864 41 H 5.594662 5.741790 3.423487 5.334127 6.994424 42 H 4.941531 2.862909 3.749425 6.235334 5.514710 43 H 4.949763 5.344559 7.149281 5.826933 3.494838 44 H 6.458262 4.454274 4.801501 7.240109 7.034430 45 H 6.335082 6.866073 8.578392 6.859825 4.841215 46 H 4.560338 5.158786 6.150999 4.602056 3.712585 47 H 8.289507 8.732540 10.400814 8.605161 6.867502 48 H 7.044923 7.487010 8.529239 6.954261 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765456 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394146 4.197531 6.839911 4.125307 4.818323 22 C 6.637266 7.242012 1.368108 7.991680 8.513467 23 C 2.363005 2.386888 8.611914 1.386856 1.385542 24 C 7.897046 7.742088 1.474970 9.246086 9.113561 25 C 4.527243 4.172299 7.361973 5.128024 4.806480 26 C 9.113411 9.103346 2.508847 10.476023 10.470328 27 C 8.079064 7.506717 2.481873 9.378408 8.881029 28 C 10.306391 10.094897 3.779219 11.661060 11.474069 29 C 9.400933 8.676614 3.761310 10.682296 10.038911 30 C 10.435763 9.905003 4.267204 11.755366 11.279617 31 C 11.788897 11.129898 5.705713 13.093352 12.493633 32 H 2.764006 3.827949 4.316422 3.978455 4.790766 33 H 4.121787 4.472362 3.626696 5.449166 5.724480 34 H 2.942635 4.214233 4.642662 4.232647 5.214959 35 H 4.577616 3.786322 4.055877 5.598611 4.952845 36 H 3.417935 2.943279 5.331432 4.193467 3.797787 37 H 4.595750 4.579264 4.296007 5.552191 5.533391 38 H 3.969440 2.874390 4.901443 5.023348 4.187882 39 H 3.352740 1.083720 6.544939 3.872409 2.150564 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323612 4.699949 7.061428 3.988975 5.211803 43 H 7.551038 8.276486 2.211949 8.896382 9.535879 44 H 5.402248 4.693551 8.106444 5.875257 5.211911 45 H 9.239829 9.497027 2.735935 10.604712 10.837899 46 H 7.305293 6.537640 2.666694 8.560525 7.901779 47 H 11.245069 11.130000 4.657202 12.608266 12.507581 48 H 9.738717 8.758985 4.631820 10.965078 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811476 0.000000 23 C 4.763815 8.815021 0.000000 24 C 7.894117 2.538500 9.762658 0.000000 25 C 2.088158 7.684539 5.228547 8.128335 0.000000 26 C 8.980152 3.028773 11.066727 1.400548 9.295097 27 C 8.047131 3.765215 9.704326 1.400289 7.931162 28 C 10.048210 4.410190 12.167560 2.421230 10.159209 29 C 9.221504 4.947468 10.938253 2.420434 8.923946 30 C 10.157362 5.207352 12.109940 2.792412 9.990673 31 C 11.415379 6.621859 13.386670 4.230939 11.103752 32 H 4.775932 4.234027 4.824291 5.696454 5.927206 33 H 3.249921 3.800414 6.104907 4.647132 3.886483 34 H 2.646207 4.410927 5.194175 5.927482 4.133393 35 H 6.317089 4.857263 5.723628 4.842775 6.503501 36 H 5.993521 5.799999 4.322657 6.365258 6.457582 37 H 6.880148 4.686014 5.939094 5.334311 7.534546 38 H 3.771881 5.611243 5.075629 5.596453 3.255596 39 H 4.695306 7.212745 3.374477 7.350502 4.263909 40 H 4.572062 8.505816 2.162048 9.972983 5.820650 41 H 5.659536 9.383930 2.139944 9.782489 5.328575 42 H 1.081186 6.830528 4.884028 8.231124 3.149098 43 H 7.528508 1.079716 9.783724 2.942528 8.467963 44 H 3.131976 8.537506 5.763347 8.743879 1.080287 45 H 9.133852 2.734617 11.312913 2.160692 9.671364 46 H 7.397576 4.023472 8.789955 2.144554 7.166071 47 H 10.926285 5.077215 13.163932 3.406425 11.098928 48 H 9.545798 5.889413 11.089645 3.405707 9.021077 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143351 8.076544 7.522088 8.388422 33 H 5.755082 4.908994 6.846556 6.150369 7.016365 34 H 6.962577 6.385372 8.189947 7.704148 8.516620 35 H 6.162553 4.636112 7.099713 5.818032 6.952362 36 H 7.643237 6.328631 8.696038 7.561449 8.660591 37 H 6.466060 5.532126 7.557637 6.772077 7.691284 38 H 6.936985 5.226496 7.792178 6.311359 7.520274 39 H 8.741371 6.936239 9.624969 8.014142 9.302233 40 H 11.144697 10.212318 12.378221 11.543040 12.560933 41 H 11.163373 9.420708 12.093969 10.500027 11.792788 42 H 9.247506 8.547080 10.396241 9.777047 10.636758 43 H 2.923158 4.302693 4.254193 5.302102 5.282165 44 H 9.916603 8.402458 10.679094 9.284976 10.390043 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339940 3.341162 0.000000 34 H 9.893812 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238097 4.687729 0.000000 36 H 9.943485 2.509400 4.736687 4.532745 1.778523 37 H 9.003750 2.491902 4.900988 4.835083 1.775137 38 H 8.697800 4.037876 2.548370 3.499528 3.434281 39 H 10.458425 4.277057 4.511722 4.671523 3.439448 40 H 13.925415 4.518385 6.127529 4.698693 6.488544 41 H 12.943039 5.762702 6.580689 6.223669 5.501806 42 H 11.942080 4.683693 3.643024 2.539148 6.703799 43 H 6.625247 5.171890 4.617368 5.172929 5.919772 44 H 11.413932 6.866890 4.775138 5.184957 7.118370 45 H 4.588771 6.832740 5.972520 6.974461 6.619799 46 H 4.605526 5.574615 4.396587 5.879910 3.792306 47 H 2.671226 8.955800 7.747521 9.034602 8.115523 48 H 2.672553 8.056065 6.631170 8.241820 6.046525 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946222 4.791468 0.000000 39 H 3.052560 4.605701 2.415220 0.000000 40 H 5.022554 6.229362 5.996740 4.954909 0.000000 41 H 4.444077 6.216198 4.751094 2.506494 4.295010 42 H 6.219083 6.998006 4.581564 5.354584 4.198449 43 H 6.846020 5.664843 6.588522 8.267689 9.343649 44 H 7.141373 8.294924 3.774555 4.628912 6.596054 45 H 7.947488 6.666680 7.464459 9.247000 11.185466 46 H 5.505037 4.936391 4.298978 5.911027 9.446100 47 H 9.679166 8.465153 8.829148 10.685878 13.288421 48 H 7.813041 7.194297 6.398690 7.991236 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138498 0.000000 43 H 10.425425 7.478833 0.000000 44 H 5.536339 4.164859 9.324063 0.000000 45 H 11.601786 9.278665 2.277371 10.372194 0.000000 46 H 8.396528 7.964861 4.766835 7.606799 4.292403 47 H 13.148092 11.227672 4.714405 11.628766 2.464818 48 H 10.444471 10.192794 6.321576 9.266616 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956736078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3392 448. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000064 -0.000002854 -0.000001547 2 9 -0.000000030 -0.000002304 -0.000000973 3 9 0.000000225 0.000001172 -0.000001338 4 8 0.000000096 0.000001329 0.000000559 5 7 -0.000000303 -0.000000814 0.000002270 6 7 -0.000000041 -0.000000162 -0.000001053 7 7 -0.000000426 -0.000000033 0.000002801 8 7 -0.000000356 -0.000001326 0.000004108 9 7 0.000000043 0.000002538 0.000001586 10 6 0.000000058 0.000000008 -0.000000343 11 6 0.000000067 -0.000000357 -0.000001752 12 6 0.000000030 -0.000001396 0.000001031 13 6 0.000000175 0.000000448 -0.000000510 14 6 0.000000248 0.000001033 -0.000002792 15 6 0.000000162 -0.000001115 -0.000001508 16 6 0.000000034 -0.000000831 -0.000000940 17 6 0.000000015 0.000001782 -0.000000395 18 6 -0.000000018 -0.000001035 -0.000000938 19 6 -0.000000077 -0.000000605 -0.000001274 20 6 0.000000206 0.000002107 -0.000000589 21 6 -0.000000338 -0.000001773 0.000002878 22 6 -0.000000120 -0.000002690 -0.000001030 23 6 0.000000050 0.000000908 -0.000001222 24 6 0.000000045 -0.000000257 -0.000000279 25 6 0.000000092 0.000000252 0.000004173 26 6 -0.000000070 -0.000001099 -0.000000327 27 6 0.000000029 0.000001204 0.000000243 28 6 0.000000007 -0.000000261 0.000000044 29 6 0.000000145 0.000001958 0.000000645 30 6 0.000000027 0.000001149 0.000000711 31 6 -0.000000020 0.000001985 0.000001062 32 1 0.000000040 -0.000001324 -0.000002221 33 1 -0.000000148 -0.000001295 0.000001409 34 1 -0.000000159 -0.000002465 0.000000528 35 1 0.000000206 0.000001872 -0.000002228 36 1 0.000000260 0.000001425 -0.000002989 37 1 0.000000279 0.000000645 -0.000003856 38 1 -0.000000090 0.000001432 0.000001473 39 1 0.000000107 0.000002691 -0.000000011 40 1 0.000000009 -0.000001526 -0.000001583 41 1 0.000000205 0.000003232 -0.000000484 42 1 -0.000000225 -0.000002916 0.000002125 43 1 -0.000000091 -0.000003500 -0.000000994 44 1 -0.000000270 0.000000992 0.000004930 45 1 -0.000000075 -0.000002199 -0.000000810 46 1 0.000000023 0.000001768 0.000000219 47 1 -0.000000050 -0.000000893 0.000000075 48 1 0.000000090 0.000003100 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000078 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= 4.09D-12 DEPred=-3.40D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00245 0.00321 0.00402 0.00634 0.00782 Eigenvalues --- 0.00913 0.01130 0.01348 0.01490 0.01512 Eigenvalues --- 0.01715 0.01838 0.01943 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02186 0.02191 0.02199 Eigenvalues --- 0.02209 0.02214 0.02229 0.02238 0.02241 Eigenvalues --- 0.02274 0.02281 0.02282 0.02317 0.02479 Eigenvalues --- 0.02512 0.02672 0.02841 0.03333 0.04046 Eigenvalues --- 0.04684 0.04895 0.05266 0.05486 0.05561 Eigenvalues --- 0.05652 0.05802 0.05964 0.06660 0.06828 Eigenvalues --- 0.07533 0.08339 0.08427 0.09318 0.12686 Eigenvalues --- 0.14722 0.15520 0.15936 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16010 Eigenvalues --- 0.16065 0.16087 0.16253 0.16625 0.17190 Eigenvalues --- 0.17715 0.19816 0.21130 0.21971 0.22315 Eigenvalues --- 0.22637 0.23130 0.23497 0.24085 0.24152 Eigenvalues --- 0.24397 0.24751 0.24928 0.25018 0.25124 Eigenvalues --- 0.25754 0.25919 0.26118 0.26371 0.27842 Eigenvalues --- 0.28718 0.28858 0.29446 0.30341 0.31667 Eigenvalues --- 0.32651 0.33416 0.34127 0.34344 0.34526 Eigenvalues --- 0.34547 0.34583 0.34691 0.34984 0.35246 Eigenvalues --- 0.35462 0.35484 0.35551 0.35606 0.35625 Eigenvalues --- 0.35701 0.35863 0.35958 0.36132 0.36335 Eigenvalues --- 0.37541 0.39936 0.41305 0.42115 0.42828 Eigenvalues --- 0.43167 0.44082 0.44750 0.45853 0.46568 Eigenvalues --- 0.46661 0.46867 0.47521 0.47560 0.47839 Eigenvalues --- 0.48132 0.49649 0.50013 0.51688 0.52760 Eigenvalues --- 0.53053 0.53885 0.56072 0.56756 0.61552 Eigenvalues --- 0.64548 0.69581 1.30507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.03464264D-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: 0.57173 0.42827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 -0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 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A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 0.00000 -0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 0.00000 3.12539 D5 -2.87868 0.00000 -0.00001 -0.00000 -0.00001 -2.87869 D6 -0.79970 -0.00000 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0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 -0.00000 0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 -0.00001 0.00000 -0.00001 -2.95246 D90 0.18957 -0.00000 -0.00001 0.00000 -0.00001 0.18956 D91 0.19922 -0.00000 -0.00001 0.00000 -0.00001 0.19921 D92 -2.94194 -0.00000 -0.00001 0.00000 -0.00001 -2.94195 D93 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 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D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.182297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575269 2.611118 2 9 0 -3.549017 -0.892831 1.752685 3 9 0 -6.948400 -0.977043 -1.461334 4 8 0 -0.786723 0.285434 -1.240525 5 7 0 -2.176582 2.001766 0.771955 6 7 0 1.562168 -1.048757 0.241948 7 7 0 -1.970193 2.735668 -0.340500 8 7 0 -3.793266 3.475007 0.761686 9 7 0 8.674544 0.822527 -1.718257 10 6 0 -1.503634 -0.190085 -0.129143 11 6 0 -0.871355 -1.552355 0.278034 12 6 0 -1.367123 0.826954 1.029344 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777679 -2.496304 -0.923295 15 6 0 0.491062 -1.368085 0.895012 16 6 0 -3.933644 -0.747353 0.463657 17 6 0 -3.427254 -0.257161 -1.801620 18 6 0 2.658347 -0.942784 1.073577 19 6 0 -5.271761 -0.946256 0.173244 20 6 0 -4.761803 -0.448905 -2.146729 21 6 0 -3.273825 2.445877 1.406108 22 6 0 2.401169 -1.189155 2.394517 23 6 0 -5.660466 -0.789931 -1.148815 24 6 0 3.961482 -0.574991 0.488682 25 6 0 -2.963038 3.608052 -0.300691 26 6 0 5.147301 -0.667927 1.228094 27 6 0 4.015776 -0.122107 -0.835236 28 6 0 6.361373 -0.307454 0.665599 29 6 0 5.226184 0.239288 -1.407626 30 6 0 6.402988 0.149083 -0.656890 31 6 0 7.661391 0.522222 -1.245576 32 1 0 -1.530172 -1.985188 1.038832 33 1 0 -0.318863 1.128063 1.100292 34 1 0 -1.690841 0.404722 1.980784 35 1 0 -0.106672 -2.071758 -1.670550 36 1 0 -1.762966 -2.646167 -1.370733 37 1 0 -0.385883 -3.465406 -0.607113 38 1 0 -1.007178 1.226952 -1.351371 39 1 0 -2.700786 0.003012 -2.562542 40 1 0 -5.980663 -1.210174 0.947687 41 1 0 -5.109330 -0.338286 -3.166642 42 1 0 -3.641033 1.995449 2.317830 43 1 0 3.078628 -1.157027 3.234638 44 1 0 -3.084648 4.365033 -1.061750 45 1 0 5.127634 -1.037466 2.247885 46 1 0 3.095198 -0.057254 -1.403569 47 1 0 7.278750 -0.382257 1.238563 48 1 0 5.267622 0.592365 -2.431955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969740 3.350239 6.052365 2.987905 0.000000 6 N 2.561670 5.332060 8.679636 3.081409 4.854364 7 N 5.886810 4.476619 6.310550 2.866058 1.348616 8 N 7.035495 4.485504 5.892150 4.818871 2.187283 9 N 9.349405 12.822065 15.728345 9.488534 11.195477 10 C 3.804281 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127210 6.347193 2.385509 3.818291 12 C 3.566916 2.870809 6.372482 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172806 6.377730 2.799783 5.006340 15 C 1.746748 4.157368 7.813506 2.987872 4.299693 16 C 5.211782 1.353031 3.584286 3.724781 3.277188 17 C 6.212560 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244602 9.935619 4.328059 5.669029 19 C 6.519920 2.337805 2.341775 4.861211 4.316181 20 C 7.362225 4.107718 2.351574 4.142671 4.605200 21 C 5.809643 3.367910 5.782828 4.225856 1.342880 22 C 1.716806 5.992034 10.115682 5.054760 5.811238 23 C 7.466653 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622751 11.090074 5.126006 6.663014 25 C 7.005421 4.981734 6.184925 4.081596 2.085482 26 C 4.705203 8.715029 12.394941 6.497354 7.808623 27 C 4.970296 8.032275 11.015265 4.836770 6.740860 28 C 6.079881 9.987005 13.495268 7.421597 8.845366 29 C 6.288639 9.395393 12.235311 6.015405 7.915671 30 C 6.759823 10.292427 13.422923 7.214649 8.892866 31 C 8.194242 11.690389 14.688102 8.451433 10.151118 32 H 2.793712 2.403865 6.051808 3.302107 4.047823 33 H 3.273673 3.865685 7.412432 2.531470 2.079010 34 H 3.199763 2.277826 6.434234 3.347908 2.061010 35 H 4.393193 4.995813 6.931913 2.490732 5.181115 36 H 4.824827 4.002487 5.448202 3.092619 5.134732 37 H 3.899065 4.710861 7.070239 3.825008 5.915945 38 H 5.158961 4.537576 6.337808 0.973316 2.544868 39 H 6.411977 4.488120 4.496153 2.343316 3.922840 40 H 6.935434 2.581013 2.606578 5.831135 4.981814 41 H 8.315991 5.190556 2.588100 4.773248 5.439614 42 H 5.661340 2.944489 5.835792 4.871666 2.129410 43 H 2.453882 6.796445 11.073655 6.086765 6.607573 44 H 7.963897 5.981791 6.605000 4.685675 3.126034 45 H 4.432968 8.691975 12.632995 6.992759 8.047787 46 H 4.894651 7.403089 10.085792 3.900426 6.063344 47 H 6.784592 10.851984 14.493275 8.464250 9.762407 48 H 7.113973 9.871685 12.354608 6.178091 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902694 12.985840 0.000000 10 C 3.205335 2.970249 4.412356 10.351134 0.000000 11 C 2.485347 4.469583 5.834882 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410784 1.547609 13 C 4.643621 3.297741 4.153447 11.780604 1.531774 14 C 2.987988 5.397710 6.898513 10.049434 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508534 4.078387 4.235191 12.891535 2.562597 17 C 5.449507 3.635234 4.542419 12.150152 2.549900 18 C 1.380016 6.078981 7.825436 6.863330 4.397178 19 C 6.835043 4.972007 4.698912 14.184703 3.855128 20 C 6.786620 4.604026 4.979360 13.503168 3.841003 21 C 6.079027 2.198654 1.320684 12.456342 3.526878 22 C 2.314560 6.480228 7.924113 7.766403 4.755469 23 C 7.359868 5.167334 5.032509 14.436648 4.321898 24 C 2.458056 6.843447 8.752892 5.388561 5.513380 25 C 6.515966 1.322263 1.354851 12.049978 4.072485 26 C 3.737739 8.043859 9.864845 4.831551 6.804804 27 C 2.835348 6.651576 8.744742 4.834892 5.564807 28 C 4.874565 8.926803 10.836648 3.508616 7.905930 29 C 4.219616 7.691456 9.824777 3.511104 6.863624 30 C 5.067175 8.769303 10.818397 2.596150 7.931471 31 C 6.471570 9.924006 11.998216 1.157623 9.260210 32 H 3.327837 4.937880 5.917105 10.937141 2.141791 33 H 3.002262 2.717934 4.206456 9.429685 2.157013 34 H 3.964621 3.301471 3.915742 11.013568 2.200144 35 H 2.736642 5.324762 7.090370 9.246022 2.805019 36 H 4.026038 5.483473 6.792503 11.004283 2.764261 37 H 3.218074 6.405813 7.851955 10.085254 3.493645 38 H 3.784053 2.055597 4.157047 9.697108 1.936054 39 H 5.210006 3.597033 4.929376 11.436020 2.718803 40 H 7.577495 5.771739 5.173995 15.033770 4.716347 41 H 7.525434 5.224027 5.630718 13.908289 4.716928 42 H 6.375718 3.225888 2.152638 13.013039 3.915700 43 H 3.356719 7.309260 8.648361 7.730723 5.766032 44 H 7.252699 2.101676 2.149233 12.298737 4.911055 45 H 4.091021 8.444846 10.107109 5.636526 7.095212 46 H 2.457841 5.881217 8.038416 5.657044 4.773999 47 H 5.840956 9.887256 11.734369 3.484614 8.890322 48 H 4.855248 7.832873 10.030387 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865563 4.488808 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669232 4.397538 5.873520 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878711 5.823145 20 C 4.715153 4.820695 2.436212 4.643477 6.139191 21 C 4.798986 2.529501 3.432443 6.006831 5.383484 22 C 3.914183 4.486471 6.153450 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177275 6.507902 24 C 4.935173 5.536407 7.009762 5.305165 3.583005 25 C 5.598201 3.471374 4.013402 6.513570 6.174338 26 C 6.157032 6.686695 8.308603 6.563294 4.720353 27 C 5.212392 5.775204 7.007561 5.349932 4.119445 28 C 7.349309 7.819773 9.410530 7.634247 5.969768 29 C 6.575060 7.053784 8.279943 6.615467 5.505195 30 C 7.528947 7.979820 9.398254 7.657090 6.297704 31 C 8.912520 9.315696 10.705814 8.968459 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632275 34 H 2.720489 1.090097 2.898700 4.205175 3.013709 35 H 2.156734 4.157006 3.525812 1.090357 2.726637 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724733 38 H 3.224586 2.440770 2.697633 3.754804 3.745020 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164354 5.043938 3.425743 5.676773 6.473865 41 H 5.594658 5.741794 3.423487 5.334121 6.994420 42 H 4.941538 2.862908 3.749448 6.235346 5.514706 43 H 4.949763 5.344549 7.149277 5.826936 3.494838 44 H 6.458263 4.454275 4.801498 7.240112 7.034434 45 H 6.335084 6.866060 8.578389 6.859834 4.841216 46 H 4.560335 5.158798 6.151004 4.602043 3.712584 47 H 8.289509 8.732531 10.400812 8.605166 6.867503 48 H 7.044921 7.487020 8.529243 6.954250 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394155 4.197556 6.839903 4.125320 4.818350 22 C 6.637263 7.242008 1.368108 7.991677 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742087 1.474970 9.246087 9.113561 25 C 4.527235 4.172308 7.361976 5.128015 4.806487 26 C 9.113409 9.103345 2.508847 10.476022 10.470327 27 C 8.079067 7.506719 2.481873 9.378411 8.881030 28 C 10.306390 10.094896 3.779219 11.661059 11.474069 29 C 9.400936 8.676617 3.761310 10.682299 10.038912 30 C 10.435764 9.905004 4.267204 11.755367 11.279618 31 C 11.788898 11.129899 5.705713 13.093353 12.493634 32 H 2.764008 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472363 3.626693 5.449166 5.724481 34 H 2.942637 4.214237 4.642654 4.232650 5.214964 35 H 4.577619 3.786318 4.055878 5.598614 4.952842 36 H 3.417941 2.943275 5.331433 4.193471 3.797783 37 H 4.595756 4.579260 4.296007 5.552196 5.533387 38 H 3.969434 2.874384 4.901449 5.023341 4.187876 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323633 4.699981 7.061414 3.989004 5.211840 43 H 7.551034 8.276481 2.211949 8.896379 9.535875 44 H 5.402235 4.693556 8.106450 5.875242 5.211912 45 H 9.239826 9.497024 2.735935 10.604710 10.837896 46 H 7.305298 6.537644 2.666694 8.560530 7.901781 47 H 11.245067 11.129999 4.657203 12.608264 12.507580 48 H 9.738722 8.758989 4.631820 10.965082 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763837 8.815018 0.000000 24 C 7.894111 2.538500 9.762658 0.000000 25 C 2.088158 7.684534 5.228546 8.128341 0.000000 26 C 8.980135 3.028773 11.066725 1.400548 9.295094 27 C 8.047139 3.765216 9.704328 1.400289 7.931183 28 C 10.048196 4.410190 12.167560 2.421230 10.159210 29 C 9.221512 4.947469 10.938255 2.420434 8.923969 30 C 10.157359 5.207353 12.109941 2.792413 9.990685 31 C 11.415377 6.621860 13.386672 4.230940 11.103767 32 H 4.775935 4.234028 4.824289 5.696454 5.927206 33 H 3.249917 3.800407 6.104908 4.647130 3.886484 34 H 2.646206 4.410915 5.194180 5.927476 4.133393 35 H 6.317097 4.857265 5.723628 4.842776 6.503506 36 H 5.993534 5.800001 4.322657 6.365258 6.457586 37 H 6.880155 4.686017 5.939094 5.334309 7.534549 38 H 3.771891 5.611246 5.075622 5.596461 3.255603 39 H 4.695333 7.212741 3.374477 7.350501 4.263926 40 H 4.572070 8.505814 2.162048 9.972983 5.820637 41 H 5.659566 9.383926 2.139944 9.782488 5.328586 42 H 1.081186 6.830505 4.884064 8.231111 3.149098 43 H 7.528486 1.079716 9.783720 2.942529 8.467954 44 H 3.131976 8.537504 5.763339 8.743890 1.080287 45 H 9.133826 2.734616 11.312911 2.160692 9.671352 46 H 7.397595 4.023473 8.789958 2.144554 7.166103 47 H 10.926264 5.077215 13.163931 3.406425 11.098923 48 H 9.545814 5.889415 11.089649 3.405707 9.021110 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143349 8.076546 7.522087 8.388422 33 H 5.755073 4.909001 6.846549 6.150376 7.016365 34 H 6.962565 6.385374 8.189937 7.704150 8.516616 35 H 6.162557 4.636105 7.099717 5.818025 6.952361 36 H 7.643241 6.328625 8.696041 7.561444 8.660589 37 H 6.466065 5.532114 7.557640 6.772065 7.691279 38 H 6.936989 5.226511 7.792183 6.311374 7.520284 39 H 8.741370 6.936241 9.624968 8.014144 9.302233 40 H 11.144696 10.212321 12.378220 11.543044 12.560934 41 H 11.163371 9.420709 12.093968 10.500028 11.792789 42 H 9.247481 8.547081 10.396219 9.777048 10.636747 43 H 2.923157 4.302695 4.254192 5.302104 5.282167 44 H 9.916605 8.402484 10.679100 9.285005 10.390061 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339940 3.341164 0.000000 34 H 9.893809 2.573861 1.783483 0.000000 35 H 8.200740 3.061796 4.238094 4.687727 0.000000 36 H 9.943483 2.509400 4.736687 4.532746 1.778523 37 H 9.003745 2.491902 4.900987 4.835082 1.775137 38 H 8.697811 4.037876 2.548373 3.499530 3.434280 39 H 10.458426 4.277052 4.511723 4.671527 3.439440 40 H 13.925417 4.518387 6.127529 4.698696 6.488548 41 H 12.943040 5.762697 6.580690 6.223674 5.501800 42 H 11.942070 4.683700 3.643017 2.539146 6.703809 43 H 6.625248 5.171891 4.617360 5.172915 5.919775 44 H 11.413953 6.866888 4.775140 5.184956 7.118375 45 H 4.588771 6.832743 5.972505 6.974443 6.619808 46 H 4.605526 5.574612 4.396602 5.879918 3.792292 47 H 2.671226 8.955802 7.747510 9.034589 8.115529 48 H 2.672553 8.056063 6.631181 8.241826 6.046514 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791467 0.000000 39 H 3.052551 4.605693 2.415217 0.000000 40 H 5.022560 6.229369 5.996733 4.954909 0.000000 41 H 4.444070 6.216191 4.751088 2.506493 4.295010 42 H 6.219102 6.998016 4.581573 5.354615 4.198473 43 H 6.846022 5.664847 6.588524 8.267685 9.343646 44 H 7.141375 8.294926 3.774561 4.628926 6.596035 45 H 7.947495 6.666691 7.464459 9.246997 11.185464 46 H 5.505026 4.936371 4.299000 5.911030 9.446104 47 H 9.679171 8.465159 8.829151 10.685877 13.288419 48 H 7.813031 7.194281 6.398710 7.991240 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138538 0.000000 43 H 10.425420 7.478802 0.000000 44 H 5.536345 4.164860 9.324058 0.000000 45 H 11.601784 9.278631 2.277368 10.372186 0.000000 46 H 8.396529 7.964874 4.766837 7.606836 4.292403 47 H 13.148091 11.227643 4.714404 11.628766 2.464818 48 H 10.444473 10.192804 6.321578 9.266655 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956286551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000049 -0.000002999 -0.000001634 2 9 -0.000000023 -0.000002289 -0.000001086 3 9 0.000000198 0.000001173 -0.000001358 4 8 0.000000057 0.000001279 0.000000378 5 7 -0.000000076 -0.000001250 0.000002368 6 7 0.000000088 -0.000000158 -0.000000974 7 7 -0.000000052 0.000000393 0.000003059 8 7 -0.000000155 -0.000001231 0.000003773 9 7 0.000000033 0.000002577 0.000001527 10 6 0.000000072 0.000000023 -0.000000180 11 6 0.000000109 -0.000000413 -0.000001700 12 6 -0.000000109 -0.000001344 0.000000974 13 6 0.000000143 0.000000351 -0.000000421 14 6 0.000000225 0.000000980 -0.000002762 15 6 0.000000036 -0.000000995 -0.000001417 16 6 -0.000000130 -0.000000869 -0.000000855 17 6 0.000000029 0.000001808 -0.000000498 18 6 -0.000000014 -0.000001066 -0.000000827 19 6 0.000000056 -0.000000583 -0.000001304 20 6 0.000000080 0.000002093 -0.000000622 21 6 -0.000000486 -0.000001645 0.000002688 22 6 -0.000000037 -0.000002589 -0.000001134 23 6 0.000000114 0.000000891 -0.000001066 24 6 -0.000000011 -0.000000301 -0.000000319 25 6 -0.000000487 0.000000124 0.000004254 26 6 -0.000000051 -0.000001087 -0.000000366 27 6 0.000000034 0.000001228 0.000000233 28 6 -0.000000016 -0.000000365 0.000000160 29 6 -0.000000008 0.000001983 0.000000665 30 6 -0.000000001 0.000001179 0.000000654 31 6 0.000000083 0.000001955 0.000001119 32 1 0.000000051 -0.000001317 -0.000002219 33 1 -0.000000117 -0.000001291 0.000001393 34 1 -0.000000166 -0.000002423 0.000000528 35 1 0.000000235 0.000001895 -0.000002260 36 1 0.000000230 0.000001426 -0.000003012 37 1 0.000000263 0.000000650 -0.000003860 38 1 -0.000000046 0.000001513 0.000001487 39 1 0.000000167 0.000002741 -0.000000036 40 1 0.000000045 -0.000001525 -0.000001599 41 1 0.000000200 0.000003252 -0.000000531 42 1 -0.000000272 -0.000002980 0.000002230 43 1 -0.000000098 -0.000003513 -0.000001032 44 1 -0.000000223 0.000000929 0.000004984 45 1 -0.000000053 -0.000002256 -0.000000794 46 1 0.000000077 0.000001822 0.000000230 47 1 -0.000000032 -0.000000941 0.000000078 48 1 0.000000085 0.000003163 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 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= -3.64D-11 DEPred=-2.18D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00269 0.00365 0.00413 0.00605 0.00783 Eigenvalues --- 0.00897 0.01143 0.01341 0.01491 0.01510 Eigenvalues --- 0.01700 0.01834 0.01941 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02209 0.02213 0.02229 0.02236 0.02242 Eigenvalues --- 0.02274 0.02280 0.02281 0.02317 0.02473 Eigenvalues --- 0.02510 0.02654 0.02836 0.03333 0.04050 Eigenvalues --- 0.04688 0.04903 0.05266 0.05482 0.05560 Eigenvalues --- 0.05652 0.05801 0.05965 0.06617 0.06788 Eigenvalues --- 0.07499 0.08306 0.08426 0.09307 0.12670 Eigenvalues --- 0.14731 0.15473 0.15936 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16062 0.16088 0.16258 0.16675 0.17157 Eigenvalues --- 0.17757 0.19799 0.21171 0.21970 0.22313 Eigenvalues --- 0.22643 0.23083 0.23497 0.24089 0.24141 Eigenvalues --- 0.24478 0.24815 0.24930 0.25031 0.25120 Eigenvalues --- 0.25667 0.25917 0.26209 0.26407 0.27847 Eigenvalues --- 0.28675 0.28879 0.29437 0.30315 0.31663 Eigenvalues --- 0.32731 0.33409 0.34108 0.34350 0.34525 Eigenvalues --- 0.34560 0.34582 0.34741 0.35020 0.35253 Eigenvalues --- 0.35465 0.35484 0.35548 0.35621 0.35641 Eigenvalues --- 0.35701 0.35842 0.35958 0.36142 0.36347 Eigenvalues --- 0.37470 0.39936 0.41308 0.42126 0.42826 Eigenvalues --- 0.43151 0.44072 0.44661 0.45850 0.46465 Eigenvalues --- 0.46659 0.46863 0.47518 0.47534 0.47849 Eigenvalues --- 0.48146 0.49633 0.50037 0.51539 0.52749 Eigenvalues --- 0.52992 0.53811 0.55942 0.56789 0.61555 Eigenvalues --- 0.64594 0.69814 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.58313323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69275964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.096878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575286 2.611120 2 9 0 -3.549014 -0.892836 1.752690 3 9 0 -6.948403 -0.977035 -1.461322 4 8 0 -0.786722 0.285424 -1.240526 5 7 0 -2.176574 2.001768 0.771945 6 7 0 1.562166 -1.048756 0.241953 7 7 0 -1.970166 2.735673 -0.340506 8 7 0 -3.793264 3.475002 0.761646 9 7 0 8.674535 0.822552 -1.718256 10 6 0 -1.503633 -0.190089 -0.129141 11 6 0 -0.871356 -1.552358 0.278041 12 6 0 -1.367121 0.826954 1.029342 13 6 0 -2.977648 -0.400927 -0.488528 14 6 0 -0.777684 -2.496313 -0.923285 15 6 0 0.491061 -1.368089 0.895017 16 6 0 -3.933642 -0.747355 0.463663 17 6 0 -3.427257 -0.257158 -1.801614 18 6 0 2.658347 -0.942789 1.073580 19 6 0 -5.271761 -0.946256 0.173252 20 6 0 -4.761807 -0.448899 -2.146721 21 6 0 -3.273832 2.445874 1.406077 22 6 0 2.401173 -1.189171 2.394518 23 6 0 -5.660468 -0.789926 -1.148805 24 6 0 3.961480 -0.574990 0.488683 25 6 0 -2.963016 3.608052 -0.300714 26 6 0 5.147303 -0.667948 1.228086 27 6 0 4.015768 -0.122079 -0.835226 28 6 0 6.361374 -0.307469 0.665592 29 6 0 5.226174 0.239322 -1.407615 30 6 0 6.402983 0.149096 -0.656888 31 6 0 7.661383 0.522241 -1.245575 32 1 0 -1.530173 -1.985188 1.038841 33 1 0 -0.318860 1.128059 1.100292 34 1 0 -1.690844 0.404727 1.980783 35 1 0 -0.106675 -2.071772 -1.670541 36 1 0 -1.762971 -2.646174 -1.370722 37 1 0 -0.385891 -3.465415 -0.607099 38 1 0 -1.007166 1.226945 -1.351369 39 1 0 -2.700790 0.003016 -2.562537 40 1 0 -5.980661 -1.210174 0.947696 41 1 0 -5.109337 -0.338276 -3.166633 42 1 0 -3.641055 1.995443 2.317792 43 1 0 3.078634 -1.157047 3.234637 44 1 0 -3.084614 4.365034 -1.061775 45 1 0 5.127641 -1.037509 2.247869 46 1 0 3.095187 -0.057211 -1.403552 47 1 0 7.278754 -0.382289 1.238548 48 1 0 5.267608 0.592420 -2.431938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723052 4.678975 0.000000 4 O 4.542657 4.240034 6.293558 0.000000 5 N 4.969757 3.350252 6.052364 2.987903 0.000000 6 N 2.561670 5.332054 8.679636 3.081405 4.854355 7 N 5.886820 4.476640 6.310569 2.866059 1.348617 8 N 7.035517 4.485514 5.892124 4.818857 2.187284 9 N 9.349405 12.822058 15.728341 9.488525 11.195455 10 C 3.804289 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127204 6.347195 2.385509 3.818292 12 C 3.566931 2.870813 6.372480 2.404665 1.449709 13 C 4.982563 2.364634 4.128575 2.415933 2.829038 14 C 3.956142 4.172799 6.377732 2.799783 5.006339 15 C 1.746747 4.157364 7.813507 2.987873 4.299694 16 C 5.211786 1.353032 3.584286 3.724782 3.277195 17 C 6.212567 3.612753 3.610055 2.753478 3.645568 18 C 2.536693 6.244599 9.935620 4.328059 5.669026 19 C 6.519923 2.337805 2.341775 4.861211 4.316186 20 C 7.362231 4.107718 2.351574 4.142671 4.605194 21 C 5.809667 3.367915 5.782799 4.225844 1.342880 22 C 1.716806 5.992035 10.115685 5.054765 5.811248 23 C 7.466657 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622746 11.090073 5.126003 6.663005 25 C 7.005435 4.981753 6.184929 4.081588 2.085483 26 C 4.705203 8.715028 12.394941 6.497355 7.808625 27 C 4.970295 8.032266 11.015262 4.836759 6.740832 28 C 6.079881 9.987003 13.495268 7.421596 8.845363 29 C 6.288639 9.395383 12.235307 6.015394 7.915641 30 C 6.759823 10.292421 13.422920 7.214643 8.892848 31 C 8.194242 11.690382 14.688099 8.451426 10.151098 32 H 2.793710 2.403857 6.051810 3.302108 4.047825 33 H 3.273685 3.865687 7.412431 2.531473 2.079010 34 H 3.199783 2.277826 6.434228 3.347909 2.061010 35 H 4.393188 4.995808 6.931917 2.490733 5.181114 36 H 4.824822 4.002479 5.448205 3.092617 5.134730 37 H 3.899055 4.710850 7.070241 3.825008 5.915944 38 H 5.158965 4.537581 6.337816 0.973316 2.544863 39 H 6.411984 4.488120 4.496154 2.343314 3.922828 40 H 6.935436 2.581013 2.606578 5.831135 4.981821 41 H 8.315998 5.190557 2.588100 4.773247 5.439605 42 H 5.661370 2.944482 5.835742 4.871653 2.129410 43 H 2.453882 6.796447 11.073659 6.086772 6.607585 44 H 7.963909 5.981812 6.605014 4.685667 3.126034 45 H 4.432968 8.691977 12.632996 6.992763 8.047801 46 H 4.894650 7.403076 10.085788 3.900410 6.063303 47 H 6.784592 10.851984 14.493275 8.464251 9.762411 48 H 7.113972 9.871672 12.354603 6.178076 8.225993 6 7 8 9 10 6 N 0.000000 7 N 5.209465 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902654 12.985815 0.000000 10 C 3.205330 2.970255 4.412346 10.351127 0.000000 11 C 2.485347 4.469586 5.834875 10.037402 1.556068 12 C 3.566370 2.425563 3.601387 10.410771 1.547609 13 C 4.643619 3.297756 4.153431 11.780598 1.531774 14 C 2.987992 5.397714 6.898501 10.049441 2.544864 15 C 1.294501 4.942168 6.467516 8.865514 2.532862 16 C 5.508530 4.078408 4.235186 12.891528 2.562598 17 C 5.449507 3.635243 4.542387 12.150147 2.549900 18 C 1.380016 6.078968 7.825437 6.863330 4.397178 19 C 6.835041 4.972030 4.698902 14.184697 3.855128 20 C 6.786621 4.604039 4.979324 13.503164 3.841004 21 C 6.079021 2.198654 1.320684 12.456327 3.526868 22 C 2.314560 6.480228 7.924129 7.766403 4.755473 23 C 7.359868 5.167353 5.032484 14.436643 4.321898 24 C 2.458056 6.843425 8.752885 5.388561 5.513376 25 C 6.515951 1.322263 1.354851 12.049939 4.072483 26 C 3.737738 8.043847 9.864853 4.831551 6.804805 27 C 2.835349 6.651533 8.744711 4.834892 5.564797 28 C 4.874564 8.926785 10.836650 3.508617 7.905929 29 C 4.219617 7.691411 9.824743 3.511103 6.863614 30 C 5.067175 8.769270 10.818379 2.596150 7.931465 31 C 6.471570 9.923969 11.998194 1.157623 9.260203 32 H 3.327837 4.937887 5.917102 10.937141 2.141791 33 H 3.002254 2.717928 4.206460 9.429671 2.157013 34 H 3.964620 3.301471 3.915744 11.013561 2.200143 35 H 2.736645 5.324765 7.090357 9.246028 2.805020 36 H 4.026040 5.483480 6.792486 11.004288 2.764259 37 H 3.218083 6.405817 7.851945 10.085268 3.493644 38 H 3.784040 2.055595 4.157033 9.697086 1.936055 39 H 5.210007 3.597033 4.929338 11.436015 2.718803 40 H 7.577491 5.771763 5.173993 15.033764 4.716347 41 H 7.525436 5.224036 5.630676 13.908286 4.716929 42 H 6.375717 3.225888 2.152638 13.013036 3.915687 43 H 3.356719 7.309261 8.648384 7.730722 5.766037 44 H 7.252681 2.101676 2.149233 12.298688 4.911054 45 H 4.091019 8.444847 10.107133 5.636527 7.095216 46 H 2.457844 5.881162 8.038368 5.657044 4.773984 47 H 5.840955 9.887245 11.734381 3.484615 8.890322 48 H 4.855249 7.832815 10.030336 3.488474 7.194783 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879080 3.857661 2.487735 0.000000 16 C 3.171763 3.063572 1.393057 3.865560 4.488806 17 C 3.540500 3.665211 1.395353 3.578479 4.884589 18 C 3.669231 4.397538 5.873519 4.266991 2.215827 19 C 4.443186 4.373028 2.449141 4.878709 5.823144 20 C 4.715157 4.820692 2.436212 4.643483 6.139195 21 C 4.798980 2.529501 3.432423 6.006820 5.383485 22 C 3.914183 4.486480 6.153454 4.777192 2.434962 23 C 5.054977 5.078529 2.790128 5.177277 6.507903 24 C 4.935173 5.536402 7.009760 5.305168 3.583004 25 C 5.598200 3.471374 4.013403 6.513566 6.174335 26 C 6.157031 6.686700 8.308604 6.563291 4.720352 27 C 5.212393 5.775186 7.007554 5.349945 4.119446 28 C 7.349308 7.819774 9.410529 7.634246 5.969767 29 C 6.575061 7.053766 8.279935 6.615480 5.505196 30 C 7.528947 7.979810 9.398250 7.657096 6.297704 31 C 8.912520 9.315685 10.705809 8.968466 7.718096 32 H 1.095536 2.816881 2.633994 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176296 2.632274 34 H 2.720491 1.090097 2.898696 4.205176 3.013714 35 H 2.156734 4.157006 3.525813 1.090357 2.726637 36 H 2.170214 4.240238 2.700896 1.092451 3.442054 37 H 2.163085 4.697359 4.015265 1.092078 2.724734 38 H 3.224585 2.440767 2.697639 3.754806 3.745016 39 H 3.719530 3.919074 2.131040 3.554170 4.901278 40 H 5.164351 5.043938 3.425743 5.676768 6.473863 41 H 5.594663 5.741789 3.423487 5.334131 6.994425 42 H 4.941529 2.862909 3.749418 6.235331 5.514710 43 H 4.949763 5.344561 7.149282 5.826932 3.494838 44 H 6.458262 4.454274 4.801503 7.240109 7.034429 45 H 6.335081 6.866073 8.578392 6.859824 4.841214 46 H 4.560338 5.158770 6.150994 4.602065 3.712585 47 H 8.289507 8.732536 10.400813 8.605161 6.867502 48 H 7.044923 7.486995 8.529233 6.954268 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765456 0.000000 19 C 1.383640 2.788754 7.981053 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394143 4.197524 6.839907 4.125303 4.818314 22 C 6.637265 7.242014 1.368108 7.991679 8.513468 23 C 2.363005 2.386888 8.611913 1.386856 1.385542 24 C 7.897044 7.742087 1.474970 9.246084 9.113561 25 C 4.527247 4.172298 7.361967 5.128028 4.806479 26 C 9.113409 9.103346 2.508847 10.476021 10.470328 27 C 8.079060 7.506715 2.481873 9.378405 8.881028 28 C 10.306388 10.094896 3.779219 11.661058 11.474069 29 C 9.400928 8.676612 3.761310 10.682292 10.038909 30 C 10.435759 9.905001 4.267204 11.755363 11.279616 31 C 11.788892 11.129896 5.705713 13.093348 12.493632 32 H 2.764005 3.827950 4.316423 3.978455 4.790767 33 H 4.121787 4.472361 3.626691 5.449166 5.724480 34 H 2.942633 4.214231 4.642658 4.232645 5.214957 35 H 4.577618 3.786326 4.055878 5.598613 4.952850 36 H 3.417937 2.943282 5.331433 4.193469 3.797790 37 H 4.595750 4.579267 4.296010 5.552192 5.533394 38 H 3.969441 2.874391 4.901440 5.023349 4.187883 39 H 3.352741 1.083720 6.544940 3.872409 2.150564 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323605 4.699939 7.061426 3.988966 5.211791 43 H 7.551038 8.276488 2.211949 8.896382 9.535880 44 H 5.402253 4.693552 8.106437 5.875262 5.211913 45 H 9.239829 9.497027 2.735935 10.604712 10.837899 46 H 7.305288 6.537637 2.666694 8.560521 7.901777 47 H 11.245068 11.130000 4.657202 12.608264 12.507581 48 H 9.738712 8.758982 4.631820 10.965073 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811478 0.000000 23 C 4.763808 8.815021 0.000000 24 C 7.894110 2.538500 9.762657 0.000000 25 C 2.088158 7.684539 5.228549 8.128323 0.000000 26 C 8.980149 3.028773 11.066726 1.400548 9.295089 27 C 8.047116 3.765215 9.704324 1.400289 7.931142 28 C 10.048204 4.410190 12.167559 2.421230 10.159198 29 C 9.221487 4.947468 10.938250 2.420434 8.923923 30 C 10.157350 5.207352 12.109938 2.792413 9.990654 31 C 11.415364 6.621859 13.386668 4.230940 11.103731 32 H 4.775931 4.234027 4.824291 5.696454 5.927207 33 H 3.249923 3.800414 6.104907 4.647123 3.886483 34 H 2.646208 4.410928 5.194174 5.927476 4.133394 35 H 6.317086 4.857261 5.723632 4.842777 6.503500 36 H 5.993518 5.799999 4.322660 6.365260 6.457582 37 H 6.880146 4.686013 5.939096 5.334316 7.534546 38 H 3.771878 5.611244 5.075630 5.596446 3.255594 39 H 4.695299 7.212747 3.374477 7.350502 4.263906 40 H 4.572059 8.505814 2.162048 9.972980 5.820654 41 H 5.659527 9.383932 2.139944 9.782489 5.328573 42 H 1.081186 6.830532 4.884016 8.231118 3.149098 43 H 7.528512 1.079716 9.783725 2.942528 8.467965 44 H 3.131976 8.537506 5.763351 8.743867 1.080287 45 H 9.133855 2.734618 11.312913 2.160692 9.671362 46 H 7.397557 4.023471 8.789953 2.144554 7.166047 47 H 10.926281 5.077216 13.163932 3.406425 11.098919 48 H 9.545776 5.889413 11.089642 3.405707 9.021049 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808791 6.143351 8.076545 7.522089 8.388422 33 H 5.755077 4.908979 6.846549 6.150354 7.016354 34 H 6.962574 6.385362 8.189943 7.704137 8.516612 35 H 6.162552 4.636118 7.099714 5.818038 6.952365 36 H 7.643237 6.328636 8.696039 7.561454 8.660594 37 H 6.466062 5.532136 7.557641 6.772088 7.691292 38 H 6.936981 5.226484 7.792172 6.311347 7.520264 39 H 8.741372 6.936238 9.624969 8.014140 9.302231 40 H 11.144695 10.212314 12.378218 11.543036 12.560929 41 H 11.163373 9.420708 12.093969 10.500026 11.792788 42 H 9.247505 8.547067 10.396237 9.777033 10.636748 43 H 2.923159 4.302692 4.254193 5.302102 5.282165 44 H 9.916594 8.402436 10.679081 9.284950 10.390022 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339927 3.341162 0.000000 34 H 9.893803 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238095 4.687729 0.000000 36 H 9.943489 2.509401 4.736686 4.532745 1.778524 37 H 9.003759 2.491901 4.900987 4.835083 1.775137 38 H 8.697790 4.037876 2.548369 3.499527 3.434282 39 H 10.458423 4.277058 4.511721 4.671522 3.439452 40 H 13.925411 4.518384 6.127529 4.698692 6.488546 41 H 12.943038 5.762703 6.580688 6.223667 5.501811 42 H 11.942069 4.683691 3.643026 2.539149 6.703796 43 H 6.625247 5.171890 4.617370 5.172931 5.919771 44 H 11.413908 6.866891 4.775137 5.184957 7.118369 45 H 4.588771 6.832740 5.972519 6.974461 6.619796 46 H 4.605526 5.574615 4.396568 5.879898 3.792316 47 H 2.671226 8.955801 7.747516 9.034599 8.115523 48 H 2.672553 8.056066 6.631152 8.241807 6.046533 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946222 4.791468 0.000000 39 H 3.052562 4.605704 2.415221 0.000000 40 H 5.022556 6.229362 5.996741 4.954909 0.000000 41 H 4.444081 6.216201 4.751095 2.506494 4.295010 42 H 6.219079 6.998004 4.581560 5.354575 4.198441 43 H 6.846019 5.664842 6.588523 8.267691 9.343648 44 H 7.141374 8.294924 3.774553 4.628910 6.596060 45 H 7.947486 6.666678 7.464457 9.247001 11.185465 46 H 5.505044 4.936405 4.298963 5.911025 9.446095 47 H 9.679166 8.465155 8.829144 10.685878 13.288419 48 H 7.813047 7.194311 6.398675 7.991233 11.882543 41 42 43 44 45 41 H 0.000000 42 H 6.138486 0.000000 43 H 10.425427 7.478839 0.000000 44 H 5.536339 4.164859 9.324064 0.000000 45 H 11.601787 9.278670 2.277373 10.372191 0.000000 46 H 8.396527 7.964844 4.766834 7.606773 4.292403 47 H 13.148093 11.227671 4.714406 11.628755 2.464818 48 H 10.444470 10.192776 6.321575 9.266584 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959553307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2459 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000024 -0.000002895 -0.000001606 2 9 -0.000000067 -0.000002282 -0.000001061 3 9 0.000000136 0.000001148 -0.000001366 4 8 0.000000088 0.000001411 0.000000569 5 7 -0.000000290 -0.000000863 0.000002153 6 7 -0.000000057 -0.000000299 -0.000001059 7 7 -0.000000496 -0.000000054 0.000003063 8 7 -0.000000354 -0.000001026 0.000004166 9 7 0.000000056 0.000002514 0.000001587 10 6 -0.000000020 0.000000028 -0.000000296 11 6 0.000000071 -0.000000393 -0.000001737 12 6 -0.000000010 -0.000001299 0.000001078 13 6 0.000000006 0.000000388 -0.000000552 14 6 0.000000238 0.000001011 -0.000002774 15 6 0.000000079 -0.000001023 -0.000001479 16 6 0.000000179 -0.000000794 -0.000001037 17 6 0.000000122 0.000001772 -0.000000216 18 6 0.000000026 -0.000001060 -0.000000846 19 6 0.000000014 -0.000000600 -0.000001189 20 6 0.000000261 0.000002110 -0.000000628 21 6 -0.000000101 -0.000001926 0.000002878 22 6 -0.000000134 -0.000002589 -0.000001030 23 6 0.000000047 0.000000910 -0.000001213 24 6 0.000000016 -0.000000267 -0.000000325 25 6 0.000000029 0.000000074 0.000003968 26 6 0.000000020 -0.000001037 -0.000000319 27 6 0.000000087 0.000001207 0.000000162 28 6 0.000000040 -0.000000178 -0.000000101 29 6 0.000000242 0.000001905 0.000000717 30 6 0.000000073 0.000001155 0.000000705 31 6 -0.000000232 0.000001939 0.000001157 32 1 0.000000073 -0.000001309 -0.000002254 33 1 -0.000000197 -0.000001301 0.000001416 34 1 -0.000000141 -0.000002428 0.000000471 35 1 0.000000209 0.000001874 -0.000002243 36 1 0.000000273 0.000001422 -0.000002993 37 1 0.000000278 0.000000646 -0.000003875 38 1 -0.000000070 0.000001382 0.000001434 39 1 0.000000076 0.000002680 0.000000002 40 1 -0.000000011 -0.000001533 -0.000001575 41 1 0.000000184 0.000003228 -0.000000521 42 1 -0.000000240 -0.000002913 0.000002177 43 1 -0.000000095 -0.000003489 -0.000001004 44 1 -0.000000291 0.000001009 0.000004931 45 1 -0.000000089 -0.000002184 -0.000000764 46 1 0.000000029 0.000001745 0.000000220 47 1 -0.000000107 -0.000000874 0.000000076 48 1 0.000000079 0.000003056 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000129 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= 6.18D-11 DEPred=-1.10D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00177 0.00336 0.00461 0.00662 0.00779 Eigenvalues --- 0.00920 0.01134 0.01357 0.01496 0.01516 Eigenvalues --- 0.01745 0.01845 0.01942 0.02097 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02191 0.02199 Eigenvalues --- 0.02210 0.02214 0.02231 0.02237 0.02242 Eigenvalues --- 0.02274 0.02281 0.02285 0.02332 0.02483 Eigenvalues --- 0.02510 0.02668 0.02835 0.03382 0.04046 Eigenvalues --- 0.04677 0.04898 0.05270 0.05513 0.05568 Eigenvalues --- 0.05652 0.05818 0.05963 0.06702 0.06836 Eigenvalues --- 0.07553 0.08357 0.08439 0.09320 0.12709 Eigenvalues --- 0.14734 0.15560 0.15934 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16070 0.16089 0.16246 0.16607 0.17190 Eigenvalues --- 0.17714 0.19794 0.21211 0.21975 0.22318 Eigenvalues --- 0.22642 0.23161 0.23503 0.24079 0.24132 Eigenvalues --- 0.24387 0.24767 0.24930 0.25017 0.25122 Eigenvalues --- 0.25774 0.25921 0.26127 0.26416 0.27860 Eigenvalues --- 0.28724 0.28895 0.29476 0.30356 0.31673 Eigenvalues --- 0.32597 0.33436 0.34137 0.34370 0.34536 Eigenvalues --- 0.34540 0.34583 0.34682 0.34988 0.35250 Eigenvalues --- 0.35459 0.35483 0.35553 0.35603 0.35625 Eigenvalues --- 0.35704 0.35882 0.35960 0.36128 0.36330 Eigenvalues --- 0.37620 0.39970 0.41352 0.42127 0.42828 Eigenvalues --- 0.43185 0.44090 0.44834 0.45846 0.46542 Eigenvalues --- 0.46668 0.46862 0.47514 0.47583 0.47843 Eigenvalues --- 0.48148 0.49638 0.50010 0.51674 0.52766 Eigenvalues --- 0.53059 0.53847 0.55983 0.56776 0.61577 Eigenvalues --- 0.64537 0.69548 1.30481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.94469325D-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: 0.24789 0.75211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85798 -0.00000 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1.89697 A36 1.98868 0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 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2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 0.00000 3.12539 D5 -2.87868 0.00000 -0.00001 -0.00000 -0.00001 -2.87869 D6 -0.79970 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0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83230 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03431 D49 0.11119 0.00000 0.00001 0.00000 0.00001 0.11120 D50 1.19179 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94589 -0.00000 0.00001 0.00000 0.00001 -1.94588 D52 -0.92688 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21863 0.00000 0.00001 0.00000 0.00001 2.21864 D54 1.11029 -0.00000 -0.00000 0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 -0.00000 0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 -0.00000 0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 -0.00000 0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 -0.00000 0.00000 -0.00000 3.12964 D59 1.03471 0.00000 -0.00000 0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 -0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 -0.00000 -0.00000 -0.00000 -1.03489 D63 1.86291 -0.00000 -0.00001 -0.00000 -0.00001 1.86290 D64 -1.27582 -0.00000 -0.00001 -0.00000 -0.00001 -1.27583 D65 -2.26157 -0.00000 -0.00001 -0.00000 -0.00001 -2.26158 D66 0.88289 -0.00000 -0.00001 -0.00000 -0.00001 0.88288 D67 -0.17224 -0.00000 -0.00001 0.00000 -0.00001 -0.17225 D68 2.97222 0.00000 -0.00001 0.00000 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13638 -0.00000 -0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 -0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 -0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 -0.00000 0.00000 -0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 -0.00001 0.00000 -0.00001 -2.95246 D90 0.18958 -0.00000 -0.00001 0.00000 -0.00001 0.18957 D91 0.19923 -0.00000 -0.00001 0.00000 -0.00001 0.19922 D92 -2.94193 -0.00000 -0.00001 0.00000 -0.00001 -2.94194 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 -0.00000 0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 -0.00000 0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.345901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575273 2.611118 2 9 0 -3.549017 -0.892831 1.752686 3 9 0 -6.948401 -0.977041 -1.461331 4 8 0 -0.786722 0.285432 -1.240525 5 7 0 -2.176580 2.001766 0.771952 6 7 0 1.562168 -1.048757 0.241949 7 7 0 -1.970187 2.735669 -0.340503 8 7 0 -3.793265 3.475005 0.761677 9 7 0 8.674542 0.822533 -1.718256 10 6 0 -1.503634 -0.190086 -0.129143 11 6 0 -0.871355 -1.552356 0.278036 12 6 0 -1.367122 0.826954 1.029343 13 6 0 -2.977647 -0.400925 -0.488532 14 6 0 -0.777680 -2.496306 -0.923293 15 6 0 0.491062 -1.368086 0.895014 16 6 0 -3.933643 -0.747353 0.463659 17 6 0 -3.427254 -0.257161 -1.801618 18 6 0 2.658347 -0.942786 1.073578 19 6 0 -5.271761 -0.946255 0.173246 20 6 0 -4.761804 -0.448904 -2.146727 21 6 0 -3.273826 2.445876 1.406102 22 6 0 2.401170 -1.189159 2.394517 23 6 0 -5.660467 -0.789929 -1.148813 24 6 0 3.961482 -0.574990 0.488682 25 6 0 -2.963034 3.608051 -0.300697 26 6 0 5.147302 -0.667933 1.228092 27 6 0 4.015774 -0.122099 -0.835233 28 6 0 6.361374 -0.307458 0.665597 29 6 0 5.226181 0.239297 -1.407623 30 6 0 6.402987 0.149086 -0.656889 31 6 0 7.661389 0.522227 -1.245576 32 1 0 -1.530173 -1.985188 1.038834 33 1 0 -0.318862 1.128062 1.100291 34 1 0 -1.690841 0.404723 1.980783 35 1 0 -0.106673 -2.071762 -1.670548 36 1 0 -1.762967 -2.646169 -1.370730 37 1 0 -0.385885 -3.465408 -0.607109 38 1 0 -1.007176 1.226950 -1.351371 39 1 0 -2.700786 0.003012 -2.562541 40 1 0 -5.980663 -1.210173 0.947689 41 1 0 -5.109332 -0.338284 -3.166640 42 1 0 -3.641037 1.995448 2.317822 43 1 0 3.078629 -1.157031 3.234638 44 1 0 -3.084642 4.365032 -1.061757 45 1 0 5.127636 -1.037478 2.247880 46 1 0 3.095195 -0.057242 -1.403564 47 1 0 7.278751 -0.382266 1.238559 48 1 0 5.267619 0.592380 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723049 4.678975 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969744 3.350241 6.052364 2.987905 0.000000 6 N 2.561670 5.332058 8.679636 3.081408 4.854362 7 N 5.886813 4.476623 6.310552 2.866059 1.348617 8 N 7.035501 4.485505 5.892143 4.818868 2.187283 9 N 9.349405 12.822063 15.728344 9.488531 11.195472 10 C 3.804283 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347194 2.385509 3.818291 12 C 3.566920 2.870810 6.372482 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172805 6.377730 2.799783 5.006339 15 C 1.746748 4.157367 7.813506 2.987872 4.299693 16 C 5.211783 1.353031 3.584286 3.724781 3.277189 17 C 6.212562 3.612753 3.610055 2.753478 3.645573 18 C 2.536693 6.244601 9.935619 4.328059 5.669029 19 C 6.519920 2.337805 2.341775 4.861211 4.316182 20 C 7.362226 4.107718 2.351574 4.142671 4.605198 21 C 5.809648 3.367910 5.782822 4.225854 1.342880 22 C 1.716806 5.992034 10.115682 5.054761 5.811241 23 C 7.466654 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622750 11.090073 5.126005 6.663012 25 C 7.005425 4.981737 6.184924 4.081594 2.085482 26 C 4.705203 8.715029 12.394941 6.497354 7.808624 27 C 4.970296 8.032273 11.015264 4.836767 6.740853 28 C 6.079881 9.987004 13.495268 7.421597 8.845365 29 C 6.288639 9.395391 12.235310 6.015402 7.915663 30 C 6.759823 10.292425 13.422922 7.214647 8.892861 31 C 8.194242 11.690387 14.688101 8.451431 10.151113 32 H 2.793712 2.403863 6.051808 3.302107 4.047824 33 H 3.273676 3.865686 7.412432 2.531470 2.079010 34 H 3.199767 2.277826 6.434233 3.347908 2.061010 35 H 4.393192 4.995812 6.931914 2.490733 5.181115 36 H 4.824826 4.002486 5.448203 3.092618 5.134731 37 H 3.899063 4.710859 7.070239 3.825008 5.915945 38 H 5.158963 4.537576 6.337809 0.973316 2.544867 39 H 6.411978 4.488120 4.496153 2.343316 3.922838 40 H 6.935435 2.581013 2.606577 5.831135 4.981815 41 H 8.315993 5.190557 2.588100 4.773247 5.439612 42 H 5.661346 2.944487 5.835781 4.871663 2.129410 43 H 2.453882 6.796446 11.073656 6.086767 6.607575 44 H 7.963900 5.981794 6.605000 4.685673 3.126034 45 H 4.432968 8.691975 12.632995 6.992760 8.047791 46 H 4.894650 7.403085 10.085791 3.900422 6.063333 47 H 6.784592 10.851984 14.493275 8.464251 9.762409 48 H 7.113972 9.871681 12.354607 6.178087 8.226023 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902686 12.985834 0.000000 10 C 3.205334 2.970250 4.412354 10.351132 0.000000 11 C 2.485347 4.469583 5.834880 10.037402 1.556069 12 C 3.566374 2.425563 3.601387 10.410780 1.547609 13 C 4.643621 3.297743 4.153443 11.780602 1.531774 14 C 2.987989 5.397711 6.898510 10.049436 2.544864 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508533 4.078391 4.235189 12.891533 2.562598 17 C 5.449507 3.635235 4.542412 12.150151 2.549900 18 C 1.380016 6.078978 7.825437 6.863330 4.397178 19 C 6.835043 4.972011 4.698909 14.184702 3.855128 20 C 6.786620 4.604028 4.979351 13.503167 3.841003 21 C 6.079026 2.198654 1.320684 12.456338 3.526876 22 C 2.314560 6.480229 7.924116 7.766403 4.755470 23 C 7.359868 5.167336 5.032502 14.436647 4.321898 24 C 2.458056 6.843443 8.752891 5.388561 5.513379 25 C 6.515963 1.322263 1.354851 12.049970 4.072484 26 C 3.737739 8.043858 9.864848 4.831551 6.804804 27 C 2.835348 6.651566 8.744734 4.834892 5.564804 28 C 4.874564 8.926801 10.836649 3.508616 7.905930 29 C 4.219617 7.691446 9.824769 3.511104 6.863621 30 C 5.067175 8.769296 10.818393 2.596150 7.931469 31 C 6.471570 9.923998 11.998211 1.157623 9.260208 32 H 3.327837 4.937881 5.917104 10.937141 2.141791 33 H 3.002260 2.717933 4.206457 9.429681 2.157013 34 H 3.964621 3.301471 3.915743 11.013566 2.200144 35 H 2.736643 5.324763 7.090367 9.246024 2.805019 36 H 4.026038 5.483474 6.792499 11.004284 2.764261 37 H 3.218076 6.405814 7.851952 10.085258 3.493645 38 H 3.784051 2.055597 4.157044 9.697104 1.936054 39 H 5.210006 3.597032 4.929368 11.436019 2.718803 40 H 7.577494 5.771743 5.173993 15.033768 4.716347 41 H 7.525434 5.224027 5.630708 13.908288 4.716928 42 H 6.375717 3.225888 2.152638 13.013037 3.915698 43 H 3.356719 7.309261 8.648366 7.730723 5.766033 44 H 7.252696 2.101676 2.149233 12.298727 4.911054 45 H 4.091021 8.444848 10.107116 5.636526 7.095213 46 H 2.457842 5.881203 8.038403 5.657044 4.773994 47 H 5.840956 9.887255 11.734373 3.484614 8.890322 48 H 4.855248 7.832859 10.030374 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865563 4.488807 17 C 3.540496 3.665214 1.395353 3.578473 4.884586 18 C 3.669231 4.397538 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878711 5.823145 20 C 4.715153 4.820694 2.436212 4.643478 6.139192 21 C 4.798985 2.529501 3.432438 6.006829 5.383484 22 C 3.914183 4.486473 6.153451 4.777194 2.434962 23 C 5.054976 5.078531 2.790128 5.177276 6.507902 24 C 4.935172 5.536405 7.009762 5.305166 3.583004 25 C 5.598201 3.471374 4.013401 6.513569 6.174338 26 C 6.157032 6.686696 8.308603 6.563293 4.720352 27 C 5.212392 5.775198 7.007559 5.349936 4.119446 28 C 7.349309 7.819773 9.410529 7.634246 5.969768 29 C 6.575060 7.053779 8.279941 6.615471 5.505195 30 C 7.528947 7.979817 9.398253 7.657092 6.297704 31 C 8.912520 9.315693 10.705812 8.968461 7.718095 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720490 1.090097 2.898699 4.205175 3.013710 35 H 2.156734 4.157006 3.525813 1.090357 2.726637 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724733 38 H 3.224586 2.440770 2.697634 3.754805 3.745020 39 H 3.719525 3.919078 2.131040 3.554162 4.901274 40 H 5.164354 5.043938 3.425743 5.676772 6.473865 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941536 2.862908 3.749441 6.235342 5.514706 43 H 4.949763 5.344552 7.149278 5.826935 3.494838 44 H 6.458263 4.454275 4.801497 7.240111 7.034433 45 H 6.335083 6.866063 8.578390 6.859831 4.841216 46 H 4.560336 5.158790 6.151001 4.602049 3.712584 47 H 8.289508 8.732532 10.400813 8.605164 6.867503 48 H 7.044921 7.487013 8.529240 6.954255 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765455 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394152 4.197549 6.839903 4.125316 4.818342 22 C 6.637263 7.242010 1.368108 7.991678 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742087 1.474970 9.246086 9.113561 25 C 4.527236 4.172305 7.361975 5.128016 4.806483 26 C 9.113409 9.103345 2.508847 10.476022 10.470327 27 C 8.079065 7.506717 2.481873 9.378409 8.881029 28 C 10.306389 10.094896 3.779219 11.661059 11.474069 29 C 9.400934 8.676615 3.761310 10.682297 10.038911 30 C 10.435763 9.905003 4.267204 11.755366 11.279617 31 C 11.788897 11.129898 5.705713 13.093352 12.493634 32 H 2.764007 3.827946 4.316423 3.978455 4.790763 33 H 4.121786 4.472362 3.626692 5.449166 5.724481 34 H 2.942636 4.214236 4.642654 4.232649 5.214962 35 H 4.577619 3.786320 4.055878 5.598614 4.952844 36 H 3.417941 2.943276 5.331433 4.193471 3.797784 37 H 4.595755 4.579261 4.296008 5.552195 5.533389 38 H 3.969435 2.874385 4.901448 5.023342 4.187876 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323627 4.699972 7.061416 3.988996 5.211830 43 H 7.551035 8.276483 2.211949 8.896379 9.535876 44 H 5.402237 4.693553 8.106448 5.875244 5.211910 45 H 9.239827 9.497025 2.735935 10.604710 10.837897 46 H 7.305295 6.537642 2.666694 8.560527 7.901779 47 H 11.245068 11.129999 4.657203 12.608264 12.507580 48 H 9.738719 8.758987 4.631820 10.965079 10.087365 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763830 8.815019 0.000000 24 C 7.894110 2.538500 9.762657 0.000000 25 C 2.088158 7.684536 5.228544 8.128338 0.000000 26 C 8.980139 3.028773 11.066726 1.400548 9.295095 27 C 8.047133 3.765216 9.704327 1.400289 7.931173 28 C 10.048198 4.410190 12.167559 2.421230 10.159209 29 C 9.221506 4.947469 10.938254 2.420434 8.923959 30 C 10.157356 5.207353 12.109940 2.792413 9.990679 31 C 11.415373 6.621859 13.386670 4.230940 11.103759 32 H 4.775934 4.234028 4.824290 5.696454 5.927205 33 H 3.249918 3.800409 6.104908 4.647128 3.886484 34 H 2.646206 4.410917 5.194179 5.927475 4.133393 35 H 6.317095 4.857264 5.723629 4.842776 6.503504 36 H 5.993531 5.800000 4.322658 6.365258 6.457585 37 H 6.880153 4.686016 5.939094 5.334311 7.534548 38 H 3.771888 5.611246 5.075623 5.596458 3.255601 39 H 4.695326 7.212743 3.374477 7.350501 4.263921 40 H 4.572067 8.505814 2.162048 9.972982 5.820638 41 H 5.659558 9.383927 2.139944 9.782488 5.328582 42 H 1.081186 6.830510 4.884054 8.231111 3.149098 43 H 7.528491 1.079716 9.783721 2.942528 8.467957 44 H 3.131976 8.537505 5.763339 8.743886 1.080287 45 H 9.133834 2.734616 11.312911 2.160692 9.671356 46 H 7.397585 4.023472 8.789957 2.144554 7.166089 47 H 10.926269 5.077215 13.163931 3.406425 11.098924 48 H 9.545804 5.889414 11.089647 3.405707 9.021096 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076545 7.522088 8.388422 33 H 5.755074 4.908994 6.846549 6.150369 7.016362 34 H 6.962567 6.385369 8.189938 7.704146 8.516614 35 H 6.162556 4.636108 7.099716 5.818028 6.952362 36 H 7.643240 6.328628 8.696040 7.561447 8.660590 37 H 6.466064 5.532120 7.557640 6.772071 7.691282 38 H 6.936988 5.226505 7.792182 6.311368 7.520280 39 H 8.741370 6.936240 9.624968 8.014143 9.302233 40 H 11.144696 10.212319 12.378220 11.543042 12.560933 41 H 11.163372 9.420708 12.093968 10.500027 11.792788 42 H 9.247486 8.547076 10.396222 9.777043 10.636746 43 H 2.923158 4.302694 4.254193 5.302103 5.282166 44 H 9.916604 8.402473 10.679098 9.284993 10.390054 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339936 3.341164 0.000000 34 H 9.893806 2.573861 1.783483 0.000000 35 H 8.200741 3.061796 4.238095 4.687727 0.000000 36 H 9.943485 2.509400 4.736687 4.532746 1.778523 37 H 9.003749 2.491902 4.900988 4.835082 1.775137 38 H 8.697807 4.037876 2.548373 3.499530 3.434280 39 H 10.458425 4.277053 4.511723 4.671526 3.439443 40 H 13.925415 4.518387 6.127529 4.698696 6.488548 41 H 12.943039 5.762698 6.580689 6.223673 5.501803 42 H 11.942069 4.683698 3.643019 2.539146 6.703806 43 H 6.625248 5.171891 4.617362 5.172918 5.919774 44 H 11.413944 6.866888 4.775140 5.184957 7.118373 45 H 4.588771 6.832742 5.972509 6.974447 6.619804 46 H 4.605526 5.574613 4.396592 5.879912 3.792298 47 H 2.671226 8.955802 7.747512 9.034591 8.115527 48 H 2.672553 8.056064 6.631173 8.241820 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791467 0.000000 39 H 3.052553 4.605695 2.415217 0.000000 40 H 5.022560 6.229368 5.996734 4.954909 0.000000 41 H 4.444072 6.216193 4.751088 2.506493 4.295010 42 H 6.219097 6.998013 4.581571 5.354607 4.198466 43 H 6.846021 5.664846 6.588524 8.267686 9.343647 44 H 7.141374 8.294925 3.774559 4.628921 6.596038 45 H 7.947493 6.666687 7.464460 9.246998 11.185465 46 H 5.505030 4.936381 4.298991 5.911028 9.446101 47 H 9.679169 8.465158 8.829151 10.685877 13.288419 48 H 7.813036 7.194289 6.398701 7.991238 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138527 0.000000 43 H 10.425421 7.478810 0.000000 44 H 5.536341 4.164859 9.324060 0.000000 45 H 11.601785 9.278640 2.277369 10.372190 0.000000 46 H 8.396528 7.964865 4.766836 7.606821 4.292403 47 H 13.148091 11.227649 4.714405 11.628766 2.464818 48 H 10.444472 10.192796 6.321577 9.266639 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957470572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3205 624. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000053 -0.000002955 -0.000001638 2 9 -0.000000043 -0.000002274 -0.000001122 3 9 0.000000134 0.000001163 -0.000001375 4 8 0.000000042 0.000001341 0.000000404 5 7 -0.000000162 -0.000001081 0.000002285 6 7 0.000000050 -0.000000180 -0.000000972 7 7 -0.000000227 0.000000186 0.000003142 8 7 -0.000000282 -0.000001132 0.000003864 9 7 0.000000027 0.000002568 0.000001539 10 6 0.000000020 0.000000025 -0.000000163 11 6 0.000000089 -0.000000405 -0.000001698 12 6 -0.000000125 -0.000001278 0.000001006 13 6 0.000000038 0.000000315 -0.000000472 14 6 0.000000221 0.000000972 -0.000002767 15 6 0.000000059 -0.000001025 -0.000001433 16 6 0.000000010 -0.000000832 -0.000000922 17 6 0.000000108 0.000001797 -0.000000369 18 6 -0.000000012 -0.000001056 -0.000000815 19 6 0.000000065 -0.000000583 -0.000001260 20 6 0.000000127 0.000002100 -0.000000654 21 6 -0.000000243 -0.000001851 0.000002754 22 6 -0.000000040 -0.000002604 -0.000001119 23 6 0.000000114 0.000000893 -0.000001063 24 6 0.000000007 -0.000000303 -0.000000309 25 6 -0.000000257 0.000000130 0.000004143 26 6 -0.000000018 -0.000001062 -0.000000366 27 6 0.000000047 0.000001223 0.000000194 28 6 -0.000000029 -0.000000326 0.000000104 29 6 0.000000063 0.000001959 0.000000686 30 6 0.000000033 0.000001187 0.000000645 31 6 -0.000000012 0.000001936 0.000001153 32 1 0.000000074 -0.000001313 -0.000002233 33 1 -0.000000151 -0.000001305 0.000001403 34 1 -0.000000148 -0.000002410 0.000000492 35 1 0.000000231 0.000001890 -0.000002261 36 1 0.000000247 0.000001425 -0.000003007 37 1 0.000000267 0.000000650 -0.000003870 38 1 -0.000000028 0.000001462 0.000001468 39 1 0.000000139 0.000002723 -0.000000023 40 1 0.000000029 -0.000001526 -0.000001587 41 1 0.000000190 0.000003246 -0.000000548 42 1 -0.000000276 -0.000002943 0.000002229 43 1 -0.000000101 -0.000003509 -0.000001034 44 1 -0.000000259 0.000000979 0.000004954 45 1 -0.000000059 -0.000002235 -0.000000786 46 1 0.000000074 0.000001804 0.000000225 47 1 -0.000000056 -0.000000923 0.000000084 48 1 0.000000078 0.000003137 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 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= -2.77D-11 DEPred=-4.35D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00324 0.00376 0.00615 0.00780 Eigenvalues --- 0.00896 0.01147 0.01343 0.01491 0.01511 Eigenvalues --- 0.01700 0.01835 0.01941 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02210 0.02214 0.02230 0.02237 0.02242 Eigenvalues --- 0.02274 0.02281 0.02282 0.02319 0.02476 Eigenvalues --- 0.02511 0.02651 0.02835 0.03315 0.04052 Eigenvalues --- 0.04682 0.04896 0.05263 0.05506 0.05567 Eigenvalues --- 0.05651 0.05813 0.05965 0.06645 0.06737 Eigenvalues --- 0.07495 0.08298 0.08429 0.09307 0.12659 Eigenvalues --- 0.14742 0.15498 0.15937 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16063 0.16091 0.16265 0.16668 0.17175 Eigenvalues --- 0.17732 0.19808 0.21161 0.21973 0.22311 Eigenvalues --- 0.22645 0.23092 0.23500 0.24083 0.24141 Eigenvalues --- 0.24460 0.24814 0.24932 0.25026 0.25122 Eigenvalues --- 0.25714 0.25913 0.26203 0.26420 0.27850 Eigenvalues --- 0.28695 0.28860 0.29442 0.30327 0.31665 Eigenvalues --- 0.32704 0.33341 0.34115 0.34361 0.34530 Eigenvalues --- 0.34556 0.34582 0.34737 0.35028 0.35255 Eigenvalues --- 0.35466 0.35484 0.35551 0.35622 0.35632 Eigenvalues --- 0.35703 0.35867 0.35967 0.36138 0.36338 Eigenvalues --- 0.37524 0.39933 0.41333 0.42128 0.42825 Eigenvalues --- 0.43153 0.44071 0.44711 0.45854 0.46577 Eigenvalues --- 0.46665 0.46859 0.47509 0.47544 0.47859 Eigenvalues --- 0.48146 0.49605 0.50062 0.51532 0.52775 Eigenvalues --- 0.53048 0.53825 0.55993 0.56811 0.61554 Eigenvalues --- 0.64541 0.70075 1.30577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.17484821D-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= 2.92829415D-03 Skip linear search -- no minimum in search direction. 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 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 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0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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=-8.559304D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575279 2.611116 2 9 0 -3.549015 -0.892827 1.752687 3 9 0 -6.948403 -0.977038 -1.461327 4 8 0 -0.786723 0.285428 -1.240529 5 7 0 -2.176577 2.001765 0.771950 6 7 0 1.562167 -1.048759 0.241948 7 7 0 -1.970188 2.735665 -0.340507 8 7 0 -3.793256 3.475010 0.761682 9 7 0 8.674540 0.822542 -1.718251 10 6 0 -1.503633 -0.190088 -0.129145 11 6 0 -0.871356 -1.552358 0.278033 12 6 0 -1.367119 0.826952 1.029340 13 6 0 -2.977648 -0.400926 -0.488532 14 6 0 -0.777681 -2.496308 -0.923297 15 6 0 0.491061 -1.368090 0.895011 16 6 0 -3.933643 -0.747350 0.463660 17 6 0 -3.427256 -0.257164 -1.801619 18 6 0 2.658345 -0.942788 1.073577 19 6 0 -5.271762 -0.946251 0.173249 20 6 0 -4.761806 -0.448906 -2.146726 21 6 0 -3.273817 2.445880 1.406106 22 6 0 2.401168 -1.189164 2.394516 23 6 0 -5.660468 -0.789928 -1.148810 24 6 0 3.961480 -0.574991 0.488683 25 6 0 -2.963031 3.608052 -0.300696 26 6 0 5.147299 -0.667928 1.228095 27 6 0 4.015773 -0.122103 -0.835234 28 6 0 6.361371 -0.307451 0.665601 29 6 0 5.226181 0.239296 -1.407622 30 6 0 6.402985 0.149090 -0.656886 31 6 0 7.661387 0.522233 -1.245572 32 1 0 -1.530174 -1.985191 1.038831 33 1 0 -0.318859 1.128059 1.100286 34 1 0 -1.690837 0.404722 1.980781 35 1 0 -0.106673 -2.071764 -1.670551 36 1 0 -1.762968 -2.646170 -1.370734 37 1 0 -0.385886 -3.465411 -0.607113 38 1 0 -1.007177 1.226947 -1.351376 39 1 0 -2.700788 0.003007 -2.562543 40 1 0 -5.980663 -1.210166 0.947693 41 1 0 -5.109335 -0.338287 -3.166639 42 1 0 -3.641024 1.995454 2.317829 43 1 0 3.078627 -1.157037 3.234637 44 1 0 -3.084640 4.365032 -1.061756 45 1 0 5.127633 -1.037470 2.247884 46 1 0 3.095195 -0.057250 -1.403566 47 1 0 7.278748 -0.382255 1.238565 48 1 0 5.267619 0.592376 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723047 4.678975 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969744 3.350238 6.052365 2.987905 0.000000 6 N 2.561670 5.332057 8.679636 3.081409 4.854359 7 N 5.886815 4.476619 6.310549 2.866058 1.348617 8 N 7.035499 4.485504 5.892152 4.818872 2.187283 9 N 9.349405 12.822060 15.728346 9.488531 11.195464 10 C 3.804283 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566920 2.870809 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829038 14 C 3.956146 4.172809 6.377732 2.799782 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277188 17 C 6.212561 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244599 9.935619 4.328060 5.669025 19 C 6.519918 2.337805 2.341775 4.861211 4.316181 20 C 7.362225 4.107718 2.351574 4.142671 4.605200 21 C 5.809646 3.367910 5.782829 4.225856 1.342880 22 C 1.716806 5.992032 10.115681 5.054763 5.811238 23 C 7.466651 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622747 11.090074 5.126006 6.663006 25 C 7.005425 4.981734 6.184925 4.081596 2.085482 26 C 4.705203 8.715025 12.394941 6.497355 7.808616 27 C 4.970296 8.032271 11.015265 4.836768 6.740850 28 C 6.079881 9.987001 13.495268 7.421596 8.845357 29 C 6.288639 9.395389 12.235311 6.015402 7.915659 30 C 6.759823 10.292422 13.422923 7.214648 8.892855 31 C 8.194242 11.690384 14.688102 8.451430 10.151105 32 H 2.793711 2.403866 6.051807 3.302107 4.047824 33 H 3.273678 3.865685 7.412432 2.531470 2.079010 34 H 3.199765 2.277825 6.434234 3.347908 2.061010 35 H 4.393192 4.995815 6.931917 2.490731 5.181115 36 H 4.824825 4.002491 5.448206 3.092617 5.134732 37 H 3.899062 4.710863 7.070241 3.825007 5.915945 38 H 5.158965 4.537575 6.337807 0.973316 2.544868 39 H 6.411978 4.488120 4.496153 2.343316 3.922841 40 H 6.935432 2.581013 2.606578 5.831134 4.981813 41 H 8.315991 5.190557 2.588100 4.773247 5.439614 42 H 5.661342 2.944490 5.835793 4.871666 2.129410 43 H 2.453882 6.796442 11.073654 6.086769 6.607573 44 H 7.963901 5.981790 6.605000 4.685674 3.126034 45 H 4.432968 8.691972 12.632994 6.992760 8.047783 46 H 4.894650 7.403085 10.085793 3.900423 6.063332 47 H 6.784592 10.851980 14.493274 8.464250 9.762399 48 H 7.113973 9.871680 12.354609 6.178087 8.226020 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902681 12.985824 0.000000 10 C 3.205333 2.970249 4.412357 10.351130 0.000000 11 C 2.485347 4.469583 5.834882 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410773 1.547609 13 C 4.643620 3.297740 4.153448 11.780602 1.531774 14 C 2.987990 5.397709 6.898514 10.049438 2.544865 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508533 4.078387 4.235192 12.891532 2.562598 17 C 5.449507 3.635233 4.542421 12.150152 2.549900 18 C 1.380016 6.078978 7.825432 6.863330 4.397177 19 C 6.835043 4.972006 4.698913 14.184701 3.855128 20 C 6.786621 4.604026 4.979362 13.503169 3.841003 21 C 6.079022 2.198654 1.320684 12.456327 3.526879 22 C 2.314560 6.480230 7.924112 7.766403 4.755470 23 C 7.359868 5.167333 5.032510 14.436648 4.321898 24 C 2.458056 6.843441 8.752884 5.388561 5.513377 25 C 6.515962 1.322263 1.354851 12.049962 4.072485 26 C 3.737739 8.043853 9.864837 4.831551 6.804803 27 C 2.835347 6.651565 8.744730 4.834892 5.564803 28 C 4.874565 8.926796 10.836637 3.508616 7.905928 29 C 4.219616 7.691444 9.824763 3.511104 6.863620 30 C 5.067175 8.769293 10.818384 2.596150 7.931467 31 C 6.471570 9.923994 11.998201 1.157623 9.260206 32 H 3.327837 4.937881 5.917106 10.937141 2.141790 33 H 3.002255 2.717935 4.206456 9.429672 2.157013 34 H 3.964616 3.301471 3.915742 11.013557 2.200144 35 H 2.736644 5.324761 7.090371 9.246026 2.805019 36 H 4.026039 5.483472 6.792504 11.004286 2.764261 37 H 3.218078 6.405813 7.851956 10.085261 3.493645 38 H 3.784052 2.055597 4.157047 9.697103 1.936054 39 H 5.210007 3.597033 4.929378 11.436021 2.718803 40 H 7.577494 5.771738 5.173995 15.033767 4.716347 41 H 7.525435 5.224027 5.630720 13.908291 4.716928 42 H 6.375713 3.225888 2.152638 13.013024 3.915701 43 H 3.356719 7.309262 8.648361 7.730723 5.766033 44 H 7.252695 2.101676 2.149233 12.298722 4.911055 45 H 4.091021 8.444843 10.107103 5.636526 7.095211 46 H 2.457841 5.881205 8.038403 5.657044 4.773994 47 H 5.840956 9.887249 11.734359 3.484614 8.890319 48 H 4.855247 7.832858 10.030370 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865566 4.488807 17 C 3.540495 3.665214 1.395353 3.578473 4.884586 18 C 3.669231 4.397534 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878714 5.823144 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798987 2.529501 3.432444 6.006832 5.383483 22 C 3.914182 4.486471 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935172 5.536400 7.009761 5.305167 3.583004 25 C 5.598202 3.471375 4.013402 6.513570 6.174338 26 C 6.157032 6.686690 8.308602 6.563296 4.720353 27 C 5.212392 5.775194 7.007559 5.349936 4.119445 28 C 7.349309 7.819766 9.410528 7.634249 5.969768 29 C 6.575060 7.053774 8.279941 6.615471 5.505195 30 C 7.528947 7.979811 9.398252 7.657093 6.297704 31 C 8.912520 9.315686 10.705812 8.968463 7.718095 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720489 1.090097 2.898700 4.205175 3.013707 35 H 2.156734 4.157005 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440770 2.697633 3.754803 3.745022 39 H 3.719523 3.919079 2.131040 3.554159 4.901274 40 H 5.164354 5.043937 3.425743 5.676776 6.473864 41 H 5.594658 5.741794 3.423487 5.334123 6.994421 42 H 4.941538 2.862908 3.749449 6.235347 5.514704 43 H 4.949763 5.344550 7.149277 5.826935 3.494838 44 H 6.458263 4.454275 4.801498 7.240112 7.034434 45 H 6.335084 6.866056 8.578388 6.859834 4.841216 46 H 4.560335 5.158788 6.151002 4.602047 3.712584 47 H 8.289509 8.732524 10.400811 8.605168 6.867503 48 H 7.044921 7.487009 8.529241 6.954255 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394156 4.197557 6.839898 4.125321 4.818351 22 C 6.637261 7.242009 1.368108 7.991676 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113561 25 C 4.527235 4.172309 7.361973 5.128015 4.806488 26 C 9.113407 9.103345 2.508847 10.476020 10.470327 27 C 8.079064 7.506719 2.481873 9.378409 8.881031 28 C 10.306387 10.094896 3.779219 11.661057 11.474069 29 C 9.400933 8.676617 3.761310 10.682297 10.038913 30 C 10.435762 9.905004 4.267204 11.755365 11.279618 31 C 11.788895 11.129899 5.705713 13.093351 12.493635 32 H 2.764007 3.827944 4.316423 3.978455 4.790761 33 H 4.121786 4.472363 3.626688 5.449166 5.724481 34 H 2.942636 4.214237 4.642649 4.232650 5.214964 35 H 4.577622 3.786321 4.055879 5.598617 4.952845 36 H 3.417945 2.943275 5.331433 4.193476 3.797784 37 H 4.595758 4.579260 4.296009 5.552198 5.533388 38 H 3.969434 2.874384 4.901449 5.023340 4.187875 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323634 4.699982 7.061408 3.989005 5.211842 43 H 7.551033 8.276482 2.211949 8.896377 9.535875 44 H 5.402235 4.693556 8.106447 5.875242 5.211913 45 H 9.239824 9.497025 2.735935 10.604708 10.837897 46 H 7.305296 6.537644 2.666694 8.560528 7.901782 47 H 11.245065 11.129999 4.657203 12.608262 12.507581 48 H 9.738719 8.758989 4.631820 10.965080 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763838 8.815017 0.000000 24 C 7.894103 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228546 8.128334 0.000000 26 C 8.980128 3.028773 11.066725 1.400548 9.295088 27 C 8.047128 3.765216 9.704328 1.400289 7.931172 28 C 10.048186 4.410190 12.167559 2.421230 10.159201 29 C 9.221499 4.947469 10.938255 2.420434 8.923956 30 C 10.157347 5.207353 12.109941 2.792413 9.990673 31 C 11.415363 6.621860 13.386671 4.230940 11.103753 32 H 4.775937 4.234028 4.824288 5.696454 5.927206 33 H 3.249917 3.800407 6.104908 4.647122 3.886484 34 H 2.646206 4.410912 5.194180 5.927468 4.133393 35 H 6.317098 4.857264 5.723632 4.842777 6.503506 36 H 5.993536 5.800000 4.322660 6.365259 6.457587 37 H 6.880157 4.686016 5.939096 5.334313 7.534550 38 H 3.771891 5.611249 5.075621 5.596459 3.255603 39 H 4.695334 7.212743 3.374477 7.350502 4.263927 40 H 4.572071 8.505811 2.162048 9.972981 5.820636 41 H 5.659568 9.383927 2.139944 9.782489 5.328587 42 H 1.081186 6.830502 4.884065 8.231102 3.149098 43 H 7.528485 1.079716 9.783719 2.942529 8.467956 44 H 3.131976 8.537505 5.763339 8.743884 1.080287 45 H 9.133821 2.734616 11.312910 2.160692 9.671348 46 H 7.397583 4.023473 8.789958 2.144554 7.166091 47 H 10.926255 5.077215 13.163931 3.406425 11.098914 48 H 9.545799 5.889414 11.089649 3.405707 9.021094 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522087 8.388422 33 H 5.755066 4.908989 6.846540 6.150363 7.016354 34 H 6.962558 6.385364 8.189929 7.704140 8.516607 35 H 6.162559 4.636108 7.099718 5.818029 6.952364 36 H 7.643242 6.328628 8.696043 7.561447 8.660592 37 H 6.466068 5.532120 7.557645 6.772072 7.691285 38 H 6.936988 5.226507 7.792181 6.311369 7.520279 39 H 8.741371 6.936242 9.624969 8.014145 9.302234 40 H 11.144693 10.212318 12.378218 11.543041 12.560931 41 H 11.163373 9.420710 12.093970 10.500030 11.792791 42 H 9.247473 8.547069 10.396208 9.777034 10.636734 43 H 2.923157 4.302695 4.254192 5.302104 5.282167 44 H 9.916599 8.402474 10.679092 9.284992 10.390049 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339928 3.341165 0.000000 34 H 9.893799 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238092 4.687726 0.000000 36 H 9.943486 2.509400 4.736686 4.532747 1.778524 37 H 9.003752 2.491902 4.900987 4.835082 1.775137 38 H 8.697806 4.037876 2.548374 3.499530 3.434279 39 H 10.458427 4.277050 4.511723 4.671527 3.439442 40 H 13.925414 4.518387 6.127529 4.698696 6.488552 41 H 12.943042 5.762695 6.580690 6.223674 5.501804 42 H 11.942056 4.683702 3.643016 2.539146 6.703810 43 H 6.625248 5.171890 4.617362 5.172913 5.919775 44 H 11.413939 6.866888 4.775141 5.184956 7.118375 45 H 4.588771 6.832743 5.972501 6.974438 6.619808 46 H 4.605526 5.574612 4.396589 5.879909 3.792296 47 H 2.671226 8.955802 7.747502 9.034581 8.115531 48 H 2.672553 8.056063 6.631167 8.241815 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791466 0.000000 39 H 3.052549 4.605692 2.415217 0.000000 40 H 5.022565 6.229372 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751088 2.506494 4.295010 42 H 6.219105 6.998018 4.581573 5.354617 4.198474 43 H 6.846021 5.664846 6.588527 8.267687 9.343643 44 H 7.141375 8.294926 3.774561 4.628927 6.596034 45 H 7.947496 6.666693 7.464459 9.246999 11.185462 46 H 5.505029 4.936378 4.298994 5.911031 9.446102 47 H 9.679172 8.465163 8.829149 10.685878 13.288416 48 H 7.813035 7.194288 6.398702 7.991241 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138540 0.000000 43 H 10.425421 7.478800 0.000000 44 H 5.536346 4.164859 9.324061 0.000000 45 H 11.601785 9.278624 2.277368 10.372183 0.000000 46 H 8.396531 7.964862 4.766837 7.606824 4.292403 47 H 13.148093 11.227632 4.714404 11.628758 2.464818 48 H 10.444476 10.192789 6.321578 9.266639 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957816731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3685 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 3.55D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000002977 -0.000001623 2 9 -0.000000032 -0.000002294 -0.000001126 3 9 0.000000177 0.000001163 -0.000001375 4 8 0.000000068 0.000001325 0.000000395 5 7 -0.000000117 -0.000001135 0.000002315 6 7 0.000000103 -0.000000217 -0.000001013 7 7 -0.000000080 0.000000352 0.000003172 8 7 -0.000000233 -0.000001203 0.000003832 9 7 0.000000073 0.000002551 0.000001504 10 6 0.000000031 0.000000048 -0.000000196 11 6 0.000000102 -0.000000435 -0.000001700 12 6 -0.000000142 -0.000001298 0.000000981 13 6 0.000000104 0.000000326 -0.000000398 14 6 0.000000224 0.000000977 -0.000002767 15 6 0.000000010 -0.000000979 -0.000001403 16 6 -0.000000085 -0.000000855 -0.000000893 17 6 0.000000079 0.000001812 -0.000000437 18 6 0.000000001 -0.000001073 -0.000000810 19 6 0.000000101 -0.000000589 -0.000001271 20 6 0.000000080 0.000002099 -0.000000648 21 6 -0.000000407 -0.000001776 0.000002736 22 6 -0.000000052 -0.000002549 -0.000001132 23 6 0.000000092 0.000000881 -0.000001050 24 6 0.000000002 -0.000000301 -0.000000296 25 6 -0.000000369 0.000000087 0.000004132 26 6 -0.000000039 -0.000001077 -0.000000357 27 6 0.000000048 0.000001234 0.000000219 28 6 0.000000006 -0.000000322 0.000000054 29 6 0.000000101 0.000001975 0.000000695 30 6 0.000000078 0.000001188 0.000000619 31 6 -0.000000141 0.000001922 0.000001231 32 1 0.000000060 -0.000001316 -0.000002224 33 1 -0.000000139 -0.000001307 0.000001396 34 1 -0.000000149 -0.000002419 0.000000512 35 1 0.000000227 0.000001889 -0.000002256 36 1 0.000000239 0.000001431 -0.000003009 37 1 0.000000262 0.000000649 -0.000003859 38 1 -0.000000040 0.000001486 0.000001477 39 1 0.000000152 0.000002745 -0.000000034 40 1 0.000000036 -0.000001531 -0.000001603 41 1 0.000000196 0.000003253 -0.000000543 42 1 -0.000000269 -0.000002968 0.000002231 43 1 -0.000000109 -0.000003508 -0.000001038 44 1 -0.000000237 0.000000960 0.000004957 45 1 -0.000000059 -0.000002238 -0.000000801 46 1 0.000000070 0.000001815 0.000000227 47 1 -0.000000064 -0.000000936 0.000000076 48 1 0.000000072 0.000003134 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00285 0.00371 0.00394 0.00603 0.00779 Eigenvalues --- 0.00902 0.01140 0.01345 0.01490 0.01513 Eigenvalues --- 0.01729 0.01839 0.01942 0.02097 0.02121 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02209 0.02214 0.02230 0.02237 0.02243 Eigenvalues --- 0.02274 0.02281 0.02282 0.02322 0.02473 Eigenvalues --- 0.02509 0.02672 0.02837 0.03349 0.04047 Eigenvalues --- 0.04682 0.04903 0.05267 0.05494 0.05564 Eigenvalues --- 0.05652 0.05812 0.05959 0.06614 0.06806 Eigenvalues --- 0.07510 0.08309 0.08411 0.09309 0.12674 Eigenvalues --- 0.14709 0.15496 0.15936 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16066 0.16090 0.16260 0.16675 0.17159 Eigenvalues --- 0.17775 0.19783 0.21144 0.21968 0.22306 Eigenvalues --- 0.22635 0.23106 0.23500 0.24092 0.24147 Eigenvalues --- 0.24458 0.24815 0.24931 0.25034 0.25121 Eigenvalues --- 0.25699 0.25910 0.26176 0.26462 0.27839 Eigenvalues --- 0.28670 0.28927 0.29443 0.30313 0.31664 Eigenvalues --- 0.32691 0.33423 0.34121 0.34375 0.34528 Eigenvalues --- 0.34556 0.34581 0.34755 0.35032 0.35254 Eigenvalues --- 0.35464 0.35483 0.35550 0.35621 0.35643 Eigenvalues --- 0.35705 0.35858 0.35970 0.36139 0.36351 Eigenvalues --- 0.37494 0.39937 0.41341 0.42125 0.42815 Eigenvalues --- 0.43160 0.44056 0.44700 0.45836 0.46450 Eigenvalues --- 0.46663 0.46869 0.47516 0.47554 0.47863 Eigenvalues --- 0.48155 0.49638 0.50071 0.51574 0.52756 Eigenvalues --- 0.52984 0.53820 0.55983 0.56790 0.61537 Eigenvalues --- 0.64602 0.69728 1.30579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.72730401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.85388314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 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D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95246 0.00000 0.00000 0.00001 0.00001 -2.95245 D90 0.18956 0.00000 0.00000 0.00001 0.00001 0.18958 D91 0.19921 0.00000 0.00000 0.00001 0.00001 0.19922 D92 -2.94195 0.00000 0.00000 0.00001 0.00001 -2.94194 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 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-0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.087687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575265 2.611123 2 9 0 -3.549019 -0.892840 1.752684 3 9 0 -6.948396 -0.977045 -1.461340 4 8 0 -0.786720 0.285436 -1.240518 5 7 0 -2.176586 2.001768 0.771955 6 7 0 1.562169 -1.048754 0.241952 7 7 0 -1.970185 2.735674 -0.340496 8 7 0 -3.793278 3.474999 0.761666 9 7 0 8.674543 0.822522 -1.718266 10 6 0 -1.503634 -0.190083 -0.129138 11 6 0 -0.871354 -1.552352 0.278042 12 6 0 -1.367128 0.826957 1.029349 13 6 0 -2.977646 -0.400924 -0.488530 14 6 0 -0.777680 -2.496304 -0.923285 15 6 0 0.491063 -1.368081 0.895018 16 6 0 -3.933643 -0.747358 0.463657 17 6 0 -3.427251 -0.257156 -1.801618 18 6 0 2.658349 -0.942782 1.073579 19 6 0 -5.271760 -0.946263 0.173240 20 6 0 -4.761799 -0.448900 -2.146729 21 6 0 -3.273841 2.445872 1.406094 22 6 0 2.401173 -1.189152 2.394519 23 6 0 -5.660463 -0.789932 -1.148818 24 6 0 3.961484 -0.574990 0.488681 25 6 0 -2.963037 3.608051 -0.300699 26 6 0 5.147306 -0.667942 1.228087 27 6 0 4.015774 -0.122092 -0.835232 28 6 0 6.361377 -0.307470 0.665590 29 6 0 5.226181 0.239302 -1.407624 30 6 0 6.402988 0.149081 -0.656894 31 6 0 7.661390 0.522219 -1.245583 32 1 0 -1.530171 -1.985184 1.038842 33 1 0 -0.318868 1.128066 1.100302 34 1 0 -1.690850 0.404725 1.980788 35 1 0 -0.106673 -2.071761 -1.670541 36 1 0 -1.762968 -2.646167 -1.370721 37 1 0 -0.385885 -3.465406 -0.607100 38 1 0 -1.007173 1.226955 -1.351363 39 1 0 -2.700782 0.003022 -2.562538 40 1 0 -5.980662 -1.210185 0.947681 41 1 0 -5.109326 -0.338277 -3.166643 42 1 0 -3.641058 1.995440 2.317810 43 1 0 3.078634 -1.157023 3.234639 44 1 0 -3.084640 4.365032 -1.061759 45 1 0 5.127641 -1.037493 2.247873 46 1 0 3.095194 -0.057228 -1.403560 47 1 0 7.278756 -0.382285 1.238549 48 1 0 5.267617 0.592389 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429354 0.000000 3 F 8.723054 4.678975 0.000000 4 O 4.542648 4.240034 6.293558 0.000000 5 N 4.969746 3.350248 6.052364 2.987904 0.000000 6 N 2.561670 5.332060 8.679635 3.081405 4.854367 7 N 5.886811 4.476632 6.310559 2.866059 1.348617 8 N 7.035505 4.485511 5.892133 4.818863 2.187284 9 N 9.349405 12.822068 15.728340 9.488530 11.195482 10 C 3.804283 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347194 2.385509 3.818291 12 C 3.566921 2.870812 6.372481 2.404665 1.449709 13 C 4.982561 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172796 6.377726 2.799785 5.006339 15 C 1.746748 4.157368 7.813507 2.987870 4.299695 16 C 5.211787 1.353031 3.584286 3.724782 3.277193 17 C 6.212564 3.612753 3.610055 2.753478 3.645570 18 C 2.536693 6.244605 9.935620 4.328056 5.669034 19 C 6.519925 2.337805 2.341775 4.861211 4.316184 20 C 7.362230 4.107718 2.351574 4.142671 4.605196 21 C 5.809654 3.367914 5.782811 4.225850 1.342881 22 C 1.716806 5.992040 10.115685 5.054757 5.811244 23 C 7.466658 3.589917 1.338451 4.991813 4.860079 24 C 3.983416 7.622754 11.090073 5.126003 6.663019 25 C 7.005425 4.981745 6.184924 4.081591 2.085482 26 C 4.705203 8.715035 12.394941 6.497353 7.808636 27 C 4.970296 8.032275 11.015261 4.836764 6.740857 28 C 6.079880 9.987011 13.495267 7.421596 8.845378 29 C 6.288639 9.395394 12.235306 6.015400 7.915669 30 C 6.759822 10.292430 13.422919 7.214646 8.892871 31 C 8.194241 11.690392 14.688097 8.451429 10.151123 32 H 2.793712 2.403858 6.051811 3.302108 4.047822 33 H 3.273673 3.865687 7.412432 2.531471 2.079010 34 H 3.199773 2.277827 6.434231 3.347909 2.061010 35 H 4.393192 4.995805 6.931908 2.490735 5.181116 36 H 4.824826 4.002474 5.448197 3.092622 5.134730 37 H 3.899063 4.710849 7.070235 3.825010 5.915944 38 H 5.158958 4.537579 6.337811 0.973316 2.544866 39 H 6.411980 4.488120 4.496153 2.343315 3.922832 40 H 6.935440 2.581013 2.606577 5.831135 4.981819 41 H 8.315996 5.190557 2.588100 4.773248 5.439607 42 H 5.661356 2.944487 5.835763 4.871659 2.129410 43 H 2.453882 6.796452 11.073660 6.086763 6.607579 44 H 7.963898 5.981803 6.605003 4.685670 3.126034 45 H 4.432968 8.691982 12.632996 6.992759 8.047805 46 H 4.894650 7.403086 10.085787 3.900417 6.063331 47 H 6.784592 10.851991 14.493274 8.464250 9.762423 48 H 7.113972 9.871683 12.354602 6.178084 8.226026 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611176 10.902689 12.985848 0.000000 10 C 3.205334 2.970252 4.412350 10.351134 0.000000 11 C 2.485347 4.469584 5.834877 10.037401 1.556069 12 C 3.566380 2.425563 3.601387 10.410791 1.547609 13 C 4.643620 3.297748 4.153436 11.780602 1.531774 14 C 2.987988 5.397713 6.898504 10.049434 2.544865 15 C 1.294501 4.942170 6.467518 8.865514 2.532862 16 C 5.508534 4.078399 4.235188 12.891535 2.562598 17 C 5.449506 3.635237 4.542398 12.150147 2.549900 18 C 1.380016 6.078978 7.825444 6.863329 4.397179 19 C 6.835043 4.972019 4.698905 14.184702 3.855128 20 C 6.786619 4.604031 4.979336 13.503163 3.841004 21 C 6.079031 2.198654 1.320684 12.456354 3.526872 22 C 2.314560 6.480227 7.924124 7.766402 4.755470 23 C 7.359867 5.167343 5.032492 14.436644 4.321898 24 C 2.458056 6.843444 8.752900 5.388560 5.513380 25 C 6.515964 1.322263 1.354851 12.049976 4.072483 26 C 3.737738 8.043862 9.864864 4.831551 6.804807 27 C 2.835349 6.651563 8.744738 4.834892 5.564804 28 C 4.874564 8.926806 10.836666 3.508616 7.905932 29 C 4.219617 7.691445 9.824775 3.511103 6.863622 30 C 5.067175 8.769299 10.818405 2.596150 7.931471 31 C 6.471570 9.924002 11.998224 1.157623 9.260210 32 H 3.327837 4.937882 5.917101 10.937140 2.141790 33 H 3.002267 2.717931 4.206459 9.429694 2.157013 34 H 3.964629 3.301471 3.915743 11.013579 2.200144 35 H 2.736641 5.324765 7.090362 9.246021 2.805020 36 H 4.026038 5.483477 6.792490 11.004282 2.764260 37 H 3.218076 6.405816 7.851947 10.085255 3.493645 38 H 3.784048 2.055596 4.157039 9.697103 1.936054 39 H 5.210005 3.597030 4.929351 11.436013 2.718803 40 H 7.577494 5.771753 5.173993 15.033769 4.716347 41 H 7.525433 5.224029 5.630690 13.908281 4.716929 42 H 6.375725 3.225888 2.152638 13.013058 3.915693 43 H 3.356719 7.309258 8.648375 7.730722 5.766034 44 H 7.252695 2.101675 2.149233 12.298731 4.911053 45 H 4.091019 8.444855 10.107136 5.636526 7.095216 46 H 2.457844 5.881196 8.038400 5.657044 4.773993 47 H 5.840955 9.887263 11.734394 3.484614 8.890325 48 H 4.855249 7.832856 10.030376 3.488474 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879081 3.857661 2.487735 0.000000 16 C 3.171763 3.063572 1.393056 3.865556 4.488808 17 C 3.540498 3.665212 1.395354 3.578475 4.884587 18 C 3.669231 4.397544 5.873520 4.266989 2.215827 19 C 4.443185 4.373029 2.449141 4.878704 5.823146 20 C 4.715155 4.820693 2.436212 4.643478 6.139193 21 C 4.798983 2.529501 3.432431 6.006824 5.383487 22 C 3.914183 4.486477 6.153453 4.777194 2.434962 23 C 5.054976 5.078530 2.790128 5.177272 6.507903 24 C 4.935172 5.536414 7.009762 5.305165 3.583004 25 C 5.598200 3.471374 4.013400 6.513567 6.174337 26 C 6.157031 6.686708 8.308605 6.563289 4.720352 27 C 5.212393 5.775204 7.007558 5.349938 4.119446 28 C 7.349308 7.819785 9.410531 7.634243 5.969767 29 C 6.575061 7.053786 8.279940 6.615472 5.505196 30 C 7.528947 7.979827 9.398253 7.657090 6.297704 31 C 8.912519 9.315703 10.705812 8.968459 7.718095 32 H 1.095536 2.816879 2.633995 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176299 2.632276 34 H 2.720490 1.090097 2.898698 4.205174 3.013716 35 H 2.156734 4.157008 3.525809 1.090357 2.726637 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224586 2.440769 2.697636 3.754807 3.745017 39 H 3.719529 3.919075 2.131040 3.554167 4.901275 40 H 5.164351 5.043939 3.425743 5.676763 6.473866 41 H 5.594661 5.741791 3.423488 5.334125 6.994422 42 H 4.941532 2.862908 3.749430 6.235335 5.514711 43 H 4.949763 5.344556 7.149280 5.826935 3.494838 44 H 6.458261 4.454274 4.801498 7.240109 7.034431 45 H 6.335081 6.866076 8.578392 6.859825 4.841214 46 H 4.560338 5.158792 6.150999 4.602055 3.712585 47 H 8.289507 8.732545 10.400814 8.605159 6.867502 48 H 7.044923 7.487019 8.529239 6.954258 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765454 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394148 4.197536 6.839913 4.125310 4.818328 22 C 6.637267 7.242010 1.368108 7.991682 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742086 1.474970 9.246087 9.113559 25 C 4.527240 4.172299 7.361977 5.128021 4.806478 26 C 9.113413 9.103344 2.508847 10.476024 10.470326 27 C 8.079065 7.506714 2.481873 9.378409 8.881026 28 C 10.306393 10.094894 3.779219 11.661061 11.474067 29 C 9.400934 8.676612 3.761310 10.682296 10.038907 30 C 10.435765 9.905000 4.267204 11.755367 11.279614 31 C 11.788898 11.129895 5.705713 13.093352 12.493630 32 H 2.764006 3.827950 4.316423 3.978456 4.790768 33 H 4.121787 4.472362 3.626699 5.449166 5.724480 34 H 2.942635 4.214234 4.642665 4.232648 5.214960 35 H 4.577613 3.786319 4.055877 5.598607 4.952841 36 H 3.417931 2.943278 5.331432 4.193461 3.797784 37 H 4.595748 4.579263 4.296007 5.552188 5.533389 38 H 3.969438 2.874386 4.901444 5.023345 4.187878 39 H 3.352741 1.083720 6.544935 3.872409 2.150564 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323618 4.699956 7.061429 3.988983 5.211811 43 H 7.551040 8.276484 2.211949 8.896385 9.535878 44 H 5.402243 4.693548 8.106447 5.875251 5.211907 45 H 9.239831 9.497025 2.735935 10.604714 10.837897 46 H 7.305294 6.537637 2.666694 8.560525 7.901775 47 H 11.245072 11.129998 4.657202 12.608267 12.507579 48 H 9.738719 8.758982 4.631820 10.965077 10.087360 21 22 23 24 25 21 C 0.000000 22 C 6.811473 0.000000 23 C 4.763819 8.815021 0.000000 24 C 7.894122 2.538500 9.762657 0.000000 25 C 2.088158 7.684537 5.228544 8.128342 0.000000 26 C 8.980157 3.028773 11.066726 1.400548 9.295104 27 C 8.047140 3.765215 9.704324 1.400289 7.931172 28 C 10.048217 4.410190 12.167559 2.421230 10.159218 29 C 9.221514 4.947468 10.938251 2.420434 8.923959 30 C 10.157371 5.207352 12.109938 2.792412 9.990685 31 C 11.415389 6.621859 13.386668 4.230939 11.103766 32 H 4.775930 4.234028 4.824293 5.696454 5.927204 33 H 3.249921 3.800411 6.104907 4.647138 3.886484 34 H 2.646207 4.410927 5.194177 5.927487 4.133393 35 H 6.317091 4.857263 5.723623 4.842774 6.503503 36 H 5.993522 5.800000 4.322652 6.365257 6.457582 37 H 6.880149 4.686016 5.939091 5.334309 7.534547 38 H 3.771884 5.611241 5.075625 5.596455 3.255598 39 H 4.695311 7.212742 3.374477 7.350498 4.263910 40 H 4.572065 8.505819 2.162048 9.972985 5.820646 41 H 5.659542 9.383928 2.139944 9.782485 5.328574 42 H 1.081186 6.830525 4.884037 8.231128 3.149098 43 H 7.528503 1.079716 9.783725 2.942528 8.467959 44 H 3.131976 8.537504 5.763342 8.743886 1.080287 45 H 9.133855 2.734617 11.312913 2.160692 9.671368 46 H 7.397585 4.023471 8.789953 2.144554 7.166082 47 H 10.926291 5.077215 13.163932 3.406425 11.098936 48 H 9.545809 5.889413 11.089643 3.405707 9.021092 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808791 6.143351 8.076544 7.522089 8.388422 33 H 5.755087 4.909002 6.846562 6.150379 7.016374 34 H 6.962582 6.385379 8.189953 7.704156 8.516627 35 H 6.162552 4.636110 7.099712 5.818030 6.952360 36 H 7.643236 6.328630 8.696036 7.561448 8.660589 37 H 6.466058 5.532123 7.557635 6.772073 7.691280 38 H 6.936987 5.226501 7.792181 6.311365 7.520278 39 H 8.741368 6.936235 9.624965 8.014137 9.302228 40 H 11.144699 10.212319 12.378223 11.543042 12.560934 41 H 11.163369 9.420703 12.093965 10.500021 11.792783 42 H 9.247509 8.547086 10.396246 9.777055 10.636765 43 H 2.923158 4.302693 4.254193 5.302102 5.282165 44 H 9.916610 8.402469 10.679104 9.284989 10.390056 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339949 3.341160 0.000000 34 H 9.893820 2.573858 1.783483 0.000000 35 H 8.200739 3.061796 4.238100 4.687729 0.000000 36 H 9.943483 2.509400 4.736688 4.532743 1.778524 37 H 9.003746 2.491902 4.900989 4.835082 1.775137 38 H 8.697806 4.037876 2.548372 3.499529 3.434283 39 H 10.458420 4.277059 4.511721 4.671524 3.439446 40 H 13.925417 4.518386 6.127530 4.698695 6.488540 41 H 12.943033 5.762704 6.580688 6.223670 5.501802 42 H 11.942089 4.683692 3.643022 2.539147 6.703801 43 H 6.625247 5.171891 4.617363 5.172927 5.919774 44 H 11.413947 6.866887 4.775139 5.184957 7.118372 45 H 4.588771 6.832740 5.972523 6.974464 6.619798 46 H 4.605526 5.574615 4.396597 5.879917 3.792304 47 H 2.671225 8.955800 7.747527 9.034608 8.115522 48 H 2.672553 8.056065 6.631181 8.241828 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946223 4.791469 0.000000 39 H 3.052561 4.605701 2.415216 0.000000 40 H 5.022548 6.229358 5.996737 4.954909 0.000000 41 H 4.444075 6.216196 4.751090 2.506494 4.295010 42 H 6.219084 6.998007 4.581567 5.354591 4.198456 43 H 6.846021 5.664846 6.588519 8.267685 9.343653 44 H 7.141372 8.294924 3.774556 4.628911 6.596047 45 H 7.947487 6.666678 7.464460 9.246996 11.185469 46 H 5.505035 4.936388 4.298983 5.911023 9.446100 47 H 9.679164 8.465150 8.829151 10.685874 13.288424 48 H 7.813039 7.194293 6.398697 7.991232 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138507 0.000000 43 H 10.425423 7.478827 0.000000 44 H 5.536335 4.164860 9.324059 0.000000 45 H 11.601783 9.278666 2.277372 10.372199 0.000000 46 H 8.396522 7.964868 4.766835 7.606810 4.292403 47 H 13.148088 11.227677 4.714406 11.628776 2.464818 48 H 10.444465 10.192804 6.321575 9.266632 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956373810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000050 -0.000002893 -0.000001646 2 9 -0.000000060 -0.000002272 -0.000000982 3 9 0.000000076 0.000001152 -0.000001368 4 8 -0.000000015 0.000001372 0.000000493 5 7 -0.000000391 -0.000000871 0.000002312 6 7 -0.000000032 -0.000000187 -0.000001003 7 7 -0.000000351 0.000000016 0.000003015 8 7 -0.000000375 -0.000001168 0.000004081 9 7 -0.000000030 0.000002559 0.000001603 10 6 -0.000000001 -0.000000048 -0.000000212 11 6 0.000000046 -0.000000351 -0.000001734 12 6 -0.000000024 -0.000001337 0.000001019 13 6 -0.000000017 0.000000390 -0.000000701 14 6 0.000000209 0.000001021 -0.000002793 15 6 0.000000103 -0.000001057 -0.000001450 16 6 0.000000244 -0.000000774 -0.000001034 17 6 0.000000134 0.000001787 -0.000000209 18 6 -0.000000029 -0.000001040 -0.000000854 19 6 -0.000000111 -0.000000613 -0.000001227 20 6 0.000000267 0.000002115 -0.000000625 21 6 -0.000000083 -0.000001968 0.000002798 22 6 -0.000000075 -0.000002683 -0.000001012 23 6 0.000000157 0.000000931 -0.000001196 24 6 0.000000014 -0.000000280 -0.000000350 25 6 -0.000000013 0.000000173 0.000004045 26 6 0.000000005 -0.000001057 -0.000000343 27 6 0.000000038 0.000001202 0.000000184 28 6 -0.000000043 -0.000000310 0.000000118 29 6 0.000000065 0.000001941 0.000000679 30 6 -0.000000035 0.000001178 0.000000690 31 6 0.000000167 0.000001977 0.000001008 32 1 0.000000097 -0.000001338 -0.000002245 33 1 -0.000000167 -0.000001283 0.000001415 34 1 -0.000000151 -0.000002414 0.000000487 35 1 0.000000221 0.000001875 -0.000002248 36 1 0.000000290 0.000001418 -0.000002984 37 1 0.000000289 0.000000644 -0.000003879 38 1 -0.000000008 0.000001398 0.000001474 39 1 0.000000076 0.000002676 0.000000024 40 1 -0.000000002 -0.000001535 -0.000001545 41 1 0.000000185 0.000003234 -0.000000512 42 1 -0.000000258 -0.000002873 0.000002138 43 1 -0.000000095 -0.000003502 -0.000001019 44 1 -0.000000294 0.000001013 0.000004945 45 1 -0.000000063 -0.000002221 -0.000000764 46 1 0.000000052 0.000001786 0.000000223 47 1 -0.000000043 -0.000000906 0.000000092 48 1 0.000000083 0.000003123 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000064 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= 8.64D-12 DEPred=-7.09D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00257 0.00318 0.00396 0.00644 0.00787 Eigenvalues --- 0.00910 0.01144 0.01352 0.01491 0.01511 Eigenvalues --- 0.01732 0.01839 0.01945 0.02097 0.02121 Eigenvalues --- 0.02150 0.02157 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02242 Eigenvalues --- 0.02274 0.02281 0.02282 0.02322 0.02482 Eigenvalues --- 0.02512 0.02685 0.02839 0.03358 0.04047 Eigenvalues --- 0.04676 0.04897 0.05267 0.05499 0.05565 Eigenvalues --- 0.05652 0.05814 0.05962 0.06664 0.06865 Eigenvalues --- 0.07521 0.08345 0.08423 0.09310 0.12686 Eigenvalues --- 0.14727 0.15529 0.15934 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16069 0.16091 0.16253 0.16632 0.17182 Eigenvalues --- 0.17729 0.19808 0.21141 0.21972 0.22314 Eigenvalues --- 0.22643 0.23123 0.23500 0.24083 0.24143 Eigenvalues --- 0.24425 0.24782 0.24930 0.25021 0.25126 Eigenvalues --- 0.25750 0.25917 0.26142 0.26444 0.27860 Eigenvalues --- 0.28710 0.28900 0.29452 0.30373 0.31672 Eigenvalues --- 0.32657 0.33381 0.34128 0.34380 0.34534 Eigenvalues --- 0.34548 0.34583 0.34729 0.34999 0.35246 Eigenvalues --- 0.35462 0.35484 0.35552 0.35610 0.35627 Eigenvalues --- 0.35705 0.35885 0.35968 0.36132 0.36331 Eigenvalues --- 0.37532 0.39937 0.41351 0.42124 0.42835 Eigenvalues --- 0.43214 0.44070 0.44777 0.45858 0.46493 Eigenvalues --- 0.46665 0.46851 0.47518 0.47576 0.47858 Eigenvalues --- 0.48150 0.49653 0.50007 0.51704 0.52732 Eigenvalues --- 0.53036 0.53841 0.55977 0.56789 0.61532 Eigenvalues --- 0.64480 0.69588 1.30516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.30522302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56708605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 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1.26081 D48 -3.03431 0.00000 0.00000 0.00001 0.00001 -3.03430 D49 0.11119 0.00000 0.00000 0.00001 0.00001 0.11120 D50 1.19179 0.00000 0.00000 0.00001 0.00001 1.19180 D51 -1.94589 0.00000 0.00000 0.00001 0.00001 -1.94588 D52 -0.92687 0.00000 0.00000 0.00001 0.00001 -0.92687 D53 2.21863 0.00000 0.00000 0.00001 0.00001 2.21864 D54 1.11029 -0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12307 D61 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 0.00000 0.00000 -0.00000 -0.00000 -1.03490 D63 1.86289 -0.00000 0.00000 -0.00000 -0.00000 1.86289 D64 -1.27583 0.00000 0.00000 0.00000 0.00000 -1.27583 D65 -2.26158 -0.00000 0.00000 -0.00000 -0.00000 -2.26158 D66 0.88288 0.00000 0.00000 0.00000 0.00000 0.88288 D67 -0.17225 -0.00000 0.00000 -0.00000 -0.00000 -0.17225 D68 2.97221 0.00000 0.00000 0.00000 0.00000 2.97221 D69 0.00895 0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13638 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 0.00000 -0.00004 -0.00004 -2.95249 D90 0.18958 -0.00000 0.00000 -0.00004 -0.00004 0.18954 D91 0.19922 -0.00000 0.00000 -0.00004 -0.00004 0.19918 D92 -2.94194 -0.00000 0.00000 -0.00004 -0.00004 -2.94198 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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=-2.665354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575284 2.611109 2 9 0 -3.549014 -0.892827 1.752684 3 9 0 -6.948406 -0.977040 -1.461326 4 8 0 -0.786726 0.285429 -1.240535 5 7 0 -2.176577 2.001762 0.771951 6 7 0 1.562166 -1.048759 0.241944 7 7 0 -1.970197 2.735660 -0.340508 8 7 0 -3.793238 3.475027 0.761713 9 7 0 8.674542 0.822541 -1.718245 10 6 0 -1.503635 -0.190089 -0.129151 11 6 0 -0.871357 -1.552360 0.278024 12 6 0 -1.367119 0.826948 1.029336 13 6 0 -2.977650 -0.400927 -0.488536 14 6 0 -0.777680 -2.496308 -0.923307 15 6 0 0.491059 -1.368093 0.895005 16 6 0 -3.933644 -0.747350 0.463657 17 6 0 -3.427259 -0.257166 -1.801623 18 6 0 2.658343 -0.942789 1.073575 19 6 0 -5.271763 -0.946252 0.173248 20 6 0 -4.761810 -0.448908 -2.146728 21 6 0 -3.273800 2.445890 1.406127 22 6 0 2.401164 -1.189168 2.394513 23 6 0 -5.660471 -0.789929 -1.148810 24 6 0 3.961479 -0.574990 0.488683 25 6 0 -2.963029 3.608059 -0.300679 26 6 0 5.147293 -0.667899 1.228106 27 6 0 4.015777 -0.122130 -0.835243 28 6 0 6.361365 -0.307423 0.665613 29 6 0 5.226186 0.239268 -1.407630 30 6 0 6.402985 0.149090 -0.656884 31 6 0 7.661388 0.522233 -1.245567 32 1 0 -1.530175 -1.985195 1.038821 33 1 0 -0.318858 1.128055 1.100282 34 1 0 -1.690835 0.404715 1.980776 35 1 0 -0.106673 -2.071760 -1.670561 36 1 0 -1.762967 -2.646170 -1.370745 37 1 0 -0.385884 -3.465410 -0.607127 38 1 0 -1.007183 1.226946 -1.351381 39 1 0 -2.700792 0.003004 -2.562547 40 1 0 -5.980663 -1.210167 0.947694 41 1 0 -5.109340 -0.338291 -3.166640 42 1 0 -3.640997 1.995469 2.317855 43 1 0 3.078621 -1.157045 3.234636 44 1 0 -3.084643 4.365041 -1.061737 45 1 0 5.127623 -1.037417 2.247904 46 1 0 3.095203 -0.057297 -1.403584 47 1 0 7.278738 -0.382204 1.238587 48 1 0 5.267628 0.592326 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969740 3.350234 6.052366 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081411 4.854357 7 N 5.886815 4.476610 6.310541 2.866057 1.348616 8 N 7.035490 4.485512 5.892189 4.818884 2.187283 9 N 9.349406 12.822058 15.728350 9.488535 11.195464 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818291 12 C 3.566916 2.870806 6.372483 2.404665 1.449709 13 C 4.982555 2.364634 4.128574 2.415933 2.829039 14 C 3.956147 4.172814 6.377734 2.799781 5.006340 15 C 1.746748 4.157365 7.813504 2.987875 4.299691 16 C 5.211777 1.353032 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244595 9.935619 4.328063 5.669021 19 C 6.519913 2.337806 2.341775 4.861211 4.316180 20 C 7.362221 4.107718 2.351574 4.142671 4.605204 21 C 5.809635 3.367919 5.782859 4.225866 1.342880 22 C 1.716806 5.992026 10.115678 5.054765 5.811234 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622744 11.090075 5.126009 6.663004 25 C 7.005421 4.981732 6.184939 4.081604 2.085482 26 C 4.705203 8.715018 12.394940 6.497354 7.808600 27 C 4.970297 8.032274 11.015269 4.836776 6.740863 28 C 6.079881 9.986994 13.495268 7.421596 8.845343 29 C 6.288641 9.395391 12.235316 6.015410 7.915671 30 C 6.759824 10.292420 13.422926 7.214651 8.892854 31 C 8.194243 11.690382 14.688106 8.451434 10.151106 32 H 2.793711 2.403868 6.051804 3.302107 4.047824 33 H 3.273676 3.865683 7.412433 2.531470 2.079011 34 H 3.199759 2.277822 6.434234 3.347908 2.061009 35 H 4.393193 4.995818 6.931919 2.490729 5.181114 36 H 4.824825 4.002498 5.448208 3.092616 5.134734 37 H 3.899063 4.710869 7.070243 3.825006 5.915945 38 H 5.158968 4.537573 6.337805 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922845 40 H 6.935426 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773248 5.439618 42 H 5.661328 2.944509 5.835835 4.871678 2.129410 43 H 2.453882 6.796436 11.073650 6.086772 6.607570 44 H 7.963899 5.981788 6.605011 4.685683 3.126034 45 H 4.432968 8.691961 12.632993 6.992757 8.047756 46 H 4.894653 7.403092 10.085799 3.900439 6.063361 47 H 6.784592 10.851970 14.493273 8.464248 9.762378 48 H 7.113974 9.871685 12.354616 6.178098 8.226043 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902690 12.985815 0.000000 10 C 3.205333 2.970246 4.412369 10.351131 0.000000 11 C 2.485347 4.469581 5.834892 10.037402 1.556068 12 C 3.566367 2.425563 3.601388 10.410772 1.547609 13 C 4.643621 3.297734 4.153471 11.780604 1.531774 14 C 2.987991 5.397706 6.898530 10.049437 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508532 4.078378 4.235212 12.891532 2.562597 17 C 5.449509 3.635229 4.542454 12.150157 2.549900 18 C 1.380016 6.078980 7.825423 6.863330 4.397177 19 C 6.835043 4.971997 4.698940 14.184702 3.855128 20 C 6.786622 4.604020 4.979400 13.503174 3.841003 21 C 6.079018 2.198654 1.320684 12.456317 3.526890 22 C 2.314559 6.480232 7.924099 7.766404 4.755469 23 C 7.359869 5.167325 5.032545 14.436651 4.321898 24 C 2.458056 6.843445 8.752874 5.388561 5.513378 25 C 6.515964 1.322264 1.354851 12.049965 4.072491 26 C 3.737741 8.043844 9.864808 4.831551 6.804799 27 C 2.835345 6.651588 8.744742 4.834892 5.564809 28 C 4.874566 8.926790 10.836610 3.508616 7.905925 29 C 4.219615 7.691466 9.824774 3.511104 6.863624 30 C 5.067176 8.769300 10.818375 2.596150 7.931468 31 C 6.471570 9.924003 11.998192 1.157623 9.260207 32 H 3.327837 4.937878 5.917116 10.937141 2.141790 33 H 3.002251 2.717939 4.206450 9.429670 2.157013 34 H 3.964611 3.301471 3.915741 11.013554 2.200143 35 H 2.736645 5.324758 7.090385 9.246025 2.805019 36 H 4.026040 5.483468 6.792527 11.004286 2.764262 37 H 3.218077 6.405810 7.851971 10.085258 3.493645 38 H 3.784056 2.055596 4.157058 9.697109 1.936053 39 H 5.210009 3.597031 4.929410 11.436027 2.718803 40 H 7.577493 5.771728 5.174017 15.033767 4.716347 41 H 7.525437 5.224022 5.630762 13.908298 4.716928 42 H 6.375707 3.225888 2.152638 13.013008 3.915715 43 H 3.356719 7.309266 8.648345 7.730726 5.766033 44 H 7.252699 2.101676 2.149233 12.298729 4.911060 45 H 4.091025 8.444823 10.107060 5.636525 7.095205 46 H 2.457837 5.881243 8.038435 5.657044 4.774005 47 H 5.840958 9.887235 11.734321 3.484614 8.890314 48 H 4.855245 7.832891 10.030395 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397530 5.873519 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878717 5.823143 20 C 4.715151 4.820697 2.436211 4.643478 6.139191 21 C 4.798995 2.529502 3.432465 6.006845 5.383481 22 C 3.914183 4.486467 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536396 7.009762 5.305168 3.583005 25 C 5.598207 3.471376 4.013412 6.513579 6.174340 26 C 6.157035 6.686676 8.308600 6.563305 4.720354 27 C 5.212390 5.775203 7.007564 5.349926 4.119444 28 C 7.349311 7.819754 9.410527 7.634256 5.969769 29 C 6.575058 7.053781 8.279946 6.615463 5.505194 30 C 7.528947 7.979809 9.398254 7.657093 6.297704 31 C 8.912520 9.315684 10.705814 8.968462 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632272 34 H 2.720488 1.090097 2.898699 4.205174 3.013703 35 H 2.156734 4.157003 3.525815 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724733 38 H 3.224586 2.440772 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164355 5.043936 3.425742 5.676780 6.473863 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941549 2.862909 3.749477 6.235365 5.514702 43 H 4.949763 5.344547 7.149276 5.826936 3.494838 44 H 6.458268 4.454276 4.801505 7.240120 7.034437 45 H 6.335089 6.866035 8.578384 6.859851 4.841220 46 H 4.560331 5.158808 6.151011 4.602028 3.712582 47 H 8.289511 8.732507 10.400808 8.605178 6.867504 48 H 7.044917 7.487023 8.529248 6.954240 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394175 4.197584 6.839887 4.125345 4.818382 22 C 6.637258 7.242009 1.368108 7.991672 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742090 1.474970 9.246085 9.113564 25 C 4.527239 4.172326 7.361971 5.128022 4.806505 26 C 9.113403 9.103346 2.508848 10.476017 10.470328 27 C 8.079068 7.506725 2.481874 9.378413 8.881036 28 C 10.306383 10.094897 3.779219 11.661055 11.474071 29 C 9.400937 8.676623 3.761310 10.682301 10.038919 30 C 10.435762 9.905008 4.267204 11.755366 11.279623 31 C 11.788895 11.129904 5.705714 13.093352 12.493640 32 H 2.764007 3.827941 4.316423 3.978454 4.790757 33 H 4.121785 4.472364 3.626683 5.449166 5.724483 34 H 2.942635 4.214238 4.642642 4.232649 5.214964 35 H 4.577625 3.786320 4.055881 5.598620 4.952846 36 H 3.417951 2.943275 5.331435 4.193481 3.797784 37 H 4.595762 4.579260 4.296009 5.552203 5.533388 38 H 3.969431 2.874382 4.901454 5.023338 4.187873 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323665 4.700015 7.061394 3.989042 5.211881 43 H 7.551029 8.276482 2.211950 8.896372 9.535874 44 H 5.402238 4.693571 8.106448 5.875246 5.211928 45 H 9.239818 9.497024 2.735936 10.604703 10.837897 46 H 7.305303 6.537652 2.666695 8.560535 7.901789 47 H 11.245059 11.129999 4.657202 12.608258 12.507581 48 H 9.738725 8.758997 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763867 8.815014 0.000000 24 C 7.894091 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228559 8.128333 0.000000 26 C 8.980099 3.028771 11.066724 1.400548 9.295070 27 C 8.047136 3.765219 9.704332 1.400290 7.931192 28 C 10.048159 4.410189 12.167559 2.421230 10.159185 29 C 9.221506 4.947471 10.938260 2.420435 8.923975 30 C 10.157336 5.207354 12.109943 2.792413 9.990674 31 C 11.415353 6.621861 13.386675 4.230940 11.103755 32 H 4.775945 4.234027 4.824285 5.696454 5.927210 33 H 3.249910 3.800404 6.104909 4.647117 3.886484 34 H 2.646204 4.410906 5.194179 5.927463 4.133392 35 H 6.317108 4.857266 5.723634 4.842779 6.503514 36 H 5.993556 5.800001 4.322663 6.365260 6.457598 37 H 6.880168 4.686017 5.939098 5.334312 7.534557 38 H 3.771899 5.611253 5.075619 5.596464 3.255611 39 H 4.695359 7.212744 3.374477 7.350506 4.263946 40 H 4.572091 8.505806 2.162048 9.972979 5.820640 41 H 5.659599 9.383926 2.139944 9.782492 5.328608 42 H 1.081186 6.830483 4.884106 8.231086 3.149097 43 H 7.528469 1.079716 9.783716 2.942530 8.467951 44 H 3.131976 8.537504 5.763349 8.743885 1.080287 45 H 9.133779 2.734612 11.312908 2.160692 9.671317 46 H 7.397609 4.023477 8.789965 2.144554 7.166129 47 H 10.926218 5.077213 13.163929 3.406425 11.098889 48 H 9.545818 5.889418 11.089655 3.405707 9.021127 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143347 8.076547 7.522085 8.388422 33 H 5.755049 4.909000 6.846526 6.150372 7.016351 34 H 6.962543 6.385370 8.189916 7.704145 8.516603 35 H 6.162569 4.636099 7.099726 5.818021 6.952364 36 H 7.643251 6.328620 8.696049 7.561440 8.660592 37 H 6.466080 5.532104 7.557653 6.772058 7.691283 38 H 6.936986 5.226522 7.792180 6.311383 7.520286 39 H 8.741373 6.936249 9.624972 8.014152 9.302240 40 H 11.144689 10.212321 12.378214 11.543044 12.560931 41 H 11.163375 9.420716 12.093973 10.500037 11.792796 42 H 9.247439 8.547073 10.396176 9.777035 10.636719 43 H 2.923154 4.302700 4.254191 5.302108 5.282169 44 H 9.916583 8.402497 10.679079 9.285015 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339925 3.341166 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200743 3.061797 4.238089 4.687724 0.000000 36 H 9.943486 2.509400 4.736687 4.532748 1.778524 37 H 9.003748 2.491903 4.900985 4.835081 1.775137 38 H 8.697813 4.037875 2.548377 3.499531 3.434277 39 H 10.458433 4.277047 4.511725 4.671528 3.439439 40 H 13.925414 4.518386 6.127528 4.698694 6.488555 41 H 12.943049 5.762691 6.580692 6.223675 5.501804 42 H 11.942040 4.683715 3.643008 2.539144 6.703824 43 H 6.625250 5.171890 4.617360 5.172907 5.919776 44 H 11.413945 6.866892 4.775141 5.184956 7.118383 45 H 4.588771 6.832748 5.972475 6.974415 6.619825 46 H 4.605526 5.574608 4.396614 5.879924 3.792275 47 H 2.671226 8.955805 7.747482 9.034563 8.115543 48 H 2.672554 8.056060 6.631184 8.241826 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791465 0.000000 39 H 3.052545 4.605689 2.415216 0.000000 40 H 5.022571 6.229377 5.996729 4.954909 0.000000 41 H 4.444069 6.216190 4.751086 2.506494 4.295011 42 H 6.219131 6.998034 4.581583 5.354646 4.198509 43 H 6.846021 5.664846 6.588533 8.267688 9.343637 44 H 7.141386 8.294934 3.774568 4.628945 6.596035 45 H 7.947512 6.666716 7.464452 9.247000 11.185455 46 H 5.505012 4.936349 4.299021 5.911040 9.446108 47 H 9.679183 8.465178 8.829144 10.685880 13.288410 48 H 7.813022 7.194265 6.398723 7.991250 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138579 0.000000 43 H 10.425421 7.478777 0.000000 44 H 5.536366 4.164859 9.324059 0.000000 45 H 11.601787 9.278577 2.277358 10.372154 0.000000 46 H 8.396538 7.964883 4.766844 7.606867 4.292404 47 H 13.148096 11.227590 4.714400 11.628735 2.464817 48 H 10.444484 10.192802 6.321584 9.266678 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952089927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1628 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2308 1082. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000144 -0.000003070 -0.000001577 2 9 -0.000000103 -0.000002276 -0.000001362 3 9 0.000000136 0.000001183 -0.000001392 4 8 0.000000075 0.000001438 0.000000390 5 7 0.000000215 -0.000001058 0.000002230 6 7 0.000000433 -0.000000175 -0.000001244 7 7 -0.000000106 0.000000478 0.000003733 8 7 -0.000000646 -0.000000988 0.000003763 9 7 0.000000241 0.000002592 0.000001433 10 6 -0.000000160 0.000000087 -0.000000090 11 6 0.000000076 -0.000000502 -0.000001712 12 6 -0.000000414 -0.000001177 0.000000990 13 6 0.000000090 0.000000265 -0.000000220 14 6 0.000000281 0.000001025 -0.000002700 15 6 -0.000000294 -0.000001002 -0.000001245 16 6 -0.000000237 -0.000000878 -0.000000991 17 6 0.000000296 0.000001804 -0.000000165 18 6 0.000000137 -0.000001138 -0.000000712 19 6 0.000000454 -0.000000546 -0.000001090 20 6 -0.000000043 0.000002091 -0.000000713 21 6 -0.000000160 -0.000002091 0.000002749 22 6 -0.000000110 -0.000002397 -0.000001288 23 6 0.000000025 0.000000804 -0.000000963 24 6 -0.000000104 -0.000000266 -0.000000400 25 6 -0.000000243 -0.000000027 0.000003720 26 6 -0.000000379 -0.000001186 -0.000000331 27 6 -0.000000025 0.000001105 0.000000631 28 6 0.000000237 -0.000000369 0.000000219 29 6 -0.000000180 0.000002077 0.000000479 30 6 -0.000000058 0.000001088 0.000000811 31 6 0.000000074 0.000002009 0.000001104 32 1 0.000000102 -0.000001332 -0.000002290 33 1 -0.000000223 -0.000001365 0.000001349 34 1 -0.000000028 -0.000002380 0.000000418 35 1 0.000000219 0.000001873 -0.000002263 36 1 0.000000218 0.000001456 -0.000003014 37 1 0.000000258 0.000000621 -0.000003837 38 1 -0.000000005 0.000001431 0.000001435 39 1 0.000000156 0.000002750 -0.000000133 40 1 0.000000020 -0.000001512 -0.000001701 41 1 0.000000162 0.000003261 -0.000000611 42 1 -0.000000276 -0.000003017 0.000002307 43 1 -0.000000198 -0.000003513 -0.000001097 44 1 -0.000000235 0.000000994 0.000004938 45 1 -0.000000042 -0.000002249 -0.000000909 46 1 0.000000088 0.000001852 0.000000247 47 1 -0.000000008 -0.000000948 0.000000007 48 1 0.000000142 0.000003178 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000130 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= 3.55D-11 DEPred=-2.67D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00284 0.00368 0.00476 0.00611 0.00781 Eigenvalues --- 0.00893 0.01149 0.01337 0.01501 0.01512 Eigenvalues --- 0.01726 0.01837 0.01943 0.02097 0.02121 Eigenvalues --- 0.02150 0.02158 0.02186 0.02190 0.02199 Eigenvalues --- 0.02209 0.02214 0.02230 0.02238 0.02245 Eigenvalues --- 0.02274 0.02281 0.02281 0.02323 0.02470 Eigenvalues --- 0.02509 0.02697 0.02843 0.03356 0.04049 Eigenvalues --- 0.04683 0.04912 0.05275 0.05543 0.05566 Eigenvalues --- 0.05651 0.05817 0.05962 0.06584 0.06762 Eigenvalues --- 0.07526 0.08275 0.08416 0.09305 0.12678 Eigenvalues --- 0.14725 0.15458 0.15935 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16066 0.16092 0.16254 0.16637 0.17144 Eigenvalues --- 0.17807 0.19766 0.21207 0.21968 0.22310 Eigenvalues --- 0.22643 0.23066 0.23492 0.24090 0.24138 Eigenvalues --- 0.24485 0.24851 0.24932 0.25049 0.25122 Eigenvalues --- 0.25672 0.25912 0.26197 0.26522 0.27839 Eigenvalues --- 0.28620 0.28906 0.29454 0.30294 0.31657 Eigenvalues --- 0.32664 0.33419 0.34108 0.34378 0.34533 Eigenvalues --- 0.34570 0.34582 0.34760 0.35033 0.35259 Eigenvalues --- 0.35469 0.35484 0.35549 0.35622 0.35638 Eigenvalues --- 0.35709 0.35879 0.35967 0.36138 0.36349 Eigenvalues --- 0.37488 0.39951 0.41427 0.42191 0.42823 Eigenvalues --- 0.43176 0.44051 0.44672 0.45880 0.46498 Eigenvalues --- 0.46663 0.46868 0.47518 0.47557 0.47917 Eigenvalues --- 0.48164 0.49588 0.50046 0.51259 0.52761 Eigenvalues --- 0.53057 0.53836 0.55775 0.56814 0.61538 Eigenvalues --- 0.64627 0.69832 1.30527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.59718709D-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= 2.84297670D-03 Quartic linear search produced a step of -0.72265. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 -0.00000 0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00001 -0.00000 0.00000 -2.87869 D6 -0.79971 0.00000 0.00001 -0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00001 -0.00000 0.00000 1.32431 D8 3.02914 -0.00000 -0.00002 -0.00000 -0.00002 3.02913 D9 0.01535 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-0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.268329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575268 2.611118 2 9 0 -3.549017 -0.892828 1.752686 3 9 0 -6.948401 -0.977041 -1.461332 4 8 0 -0.786722 0.285432 -1.240526 5 7 0 -2.176581 2.001766 0.771953 6 7 0 1.562168 -1.048758 0.241948 7 7 0 -1.970192 2.735667 -0.340503 8 7 0 -3.793266 3.475005 0.761682 9 7 0 8.674544 0.822531 -1.718255 10 6 0 -1.503634 -0.190086 -0.129143 11 6 0 -0.871355 -1.552356 0.278035 12 6 0 -1.367122 0.826954 1.029342 13 6 0 -2.977647 -0.400925 -0.488532 14 6 0 -0.777680 -2.496306 -0.923294 15 6 0 0.491062 -1.368086 0.895013 16 6 0 -3.933643 -0.747351 0.463658 17 6 0 -3.427254 -0.257163 -1.801619 18 6 0 2.658347 -0.942785 1.073577 19 6 0 -5.271761 -0.946253 0.173246 20 6 0 -4.761803 -0.448906 -2.146728 21 6 0 -3.273824 2.445876 1.406106 22 6 0 2.401169 -1.189155 2.394517 23 6 0 -5.660467 -0.789929 -1.148813 24 6 0 3.961482 -0.574991 0.488682 25 6 0 -2.963038 3.608050 -0.300694 26 6 0 5.147302 -0.667934 1.228092 27 6 0 4.015774 -0.122099 -0.835233 28 6 0 6.361374 -0.307460 0.665598 29 6 0 5.226182 0.239297 -1.407623 30 6 0 6.402988 0.149085 -0.656889 31 6 0 7.661390 0.522225 -1.245575 32 1 0 -1.530172 -1.985189 1.038833 33 1 0 -0.318861 1.128063 1.100289 34 1 0 -1.690838 0.404723 1.980783 35 1 0 -0.106672 -2.071761 -1.670549 36 1 0 -1.762967 -2.646169 -1.370732 37 1 0 -0.385884 -3.465408 -0.607111 38 1 0 -1.007178 1.226950 -1.351373 39 1 0 -2.700786 0.003009 -2.562542 40 1 0 -5.980663 -1.210169 0.947689 41 1 0 -5.109331 -0.338288 -3.166641 42 1 0 -3.641031 1.995449 2.317829 43 1 0 3.078627 -1.157024 3.234638 44 1 0 -3.084649 4.365029 -1.061755 45 1 0 5.127635 -1.037480 2.247880 46 1 0 3.095196 -0.057241 -1.403564 47 1 0 7.278751 -0.382268 1.238560 48 1 0 5.267620 0.592380 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969739 3.350237 6.052365 2.987906 0.000000 6 N 2.561670 5.332060 8.679636 3.081409 4.854364 7 N 5.886810 4.476617 6.310548 2.866059 1.348617 8 N 7.035494 4.485500 5.892145 4.818871 2.187283 9 N 9.349405 12.822064 15.728346 9.488533 11.195474 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818291 12 C 3.566915 2.870809 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172808 6.377731 2.799782 5.006340 15 C 1.746748 4.157368 7.813506 2.987872 4.299693 16 C 5.211782 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244602 9.935619 4.328059 5.669028 19 C 6.519919 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605200 21 C 5.809642 3.367906 5.782826 4.225856 1.342880 22 C 1.716806 5.992034 10.115681 5.054759 5.811237 23 C 7.466652 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622750 11.090074 5.126005 6.663012 25 C 7.005420 4.981731 6.184921 4.081596 2.085482 26 C 4.705203 8.715029 12.394941 6.497355 7.808624 27 C 4.970296 8.032274 11.015265 4.836768 6.740854 28 C 6.079881 9.987005 13.495268 7.421598 8.845366 29 C 6.288639 9.395392 12.235311 6.015403 7.915665 30 C 6.759823 10.292426 13.422923 7.214649 8.892863 31 C 8.194242 11.690388 14.688102 8.451432 10.151115 32 H 2.793712 2.403866 6.051808 3.302107 4.047824 33 H 3.273673 3.865686 7.412432 2.531469 2.079010 34 H 3.199761 2.277827 6.434235 3.347908 2.061010 35 H 4.393194 4.995814 6.931914 2.490732 5.181116 36 H 4.824827 4.002489 5.448203 3.092618 5.134732 37 H 3.899066 4.710863 7.070240 3.825008 5.915945 38 H 5.158961 4.537575 6.337807 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922841 40 H 6.935434 2.581013 2.606577 5.831134 4.981812 41 H 8.315991 5.190556 2.588100 4.773247 5.439614 42 H 5.661338 2.944486 5.835790 4.871665 2.129410 43 H 2.453882 6.796444 11.073654 6.086765 6.607570 44 H 7.963896 5.981787 6.604994 4.685674 3.126034 45 H 4.432968 8.691976 12.632995 6.992761 8.047791 46 H 4.894650 7.403086 10.085792 3.900423 6.063334 47 H 6.784592 10.851984 14.493275 8.464252 9.762410 48 H 7.113972 9.871682 12.354608 6.178088 8.226025 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902692 12.985837 0.000000 10 C 3.205334 2.970249 4.412355 10.351133 0.000000 11 C 2.485347 4.469583 5.834880 10.037402 1.556069 12 C 3.566374 2.425563 3.601387 10.410780 1.547609 13 C 4.643621 3.297740 4.153444 11.780604 1.531774 14 C 2.987988 5.397710 6.898511 10.049436 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078386 4.235187 12.891534 2.562598 17 C 5.449507 3.635233 4.542417 12.150152 2.549900 18 C 1.380016 6.078980 7.825436 6.863330 4.397178 19 C 6.835044 4.972005 4.698907 14.184703 3.855128 20 C 6.786620 4.604025 4.979356 13.503169 3.841003 21 C 6.079026 2.198654 1.320684 12.456339 3.526877 22 C 2.314560 6.480228 7.924112 7.766402 4.755469 23 C 7.359869 5.167332 5.032504 14.436648 4.321898 24 C 2.458056 6.843446 8.752891 5.388561 5.513379 25 C 6.515966 1.322263 1.354851 12.049975 4.072484 26 C 3.737738 8.043862 9.864848 4.831551 6.804805 27 C 2.835348 6.651570 8.744736 4.834892 5.564805 28 C 4.874564 8.926805 10.836650 3.508616 7.905930 29 C 4.219617 7.691451 9.824771 3.511104 6.863622 30 C 5.067176 8.769301 10.818395 2.596150 7.931470 31 C 6.471570 9.924004 11.998213 1.157623 9.260209 32 H 3.327837 4.937880 5.917104 10.937141 2.141791 33 H 3.002261 2.717934 4.206457 9.429680 2.157013 34 H 3.964620 3.301471 3.915742 11.013564 2.200144 35 H 2.736642 5.324762 7.090369 9.246024 2.805019 36 H 4.026038 5.483472 6.792501 11.004284 2.764261 37 H 3.218074 6.405813 7.851954 10.085257 3.493645 38 H 3.784053 2.055597 4.157047 9.697107 1.936054 39 H 5.210005 3.597033 4.929375 11.436020 2.718803 40 H 7.577495 5.771736 5.173989 15.033769 4.716347 41 H 7.525434 5.224026 5.630715 13.908290 4.716928 42 H 6.375717 3.225888 2.152638 13.013035 3.915700 43 H 3.356719 7.309259 8.648360 7.730722 5.766031 44 H 7.252700 2.101676 2.149233 12.298736 4.911054 45 H 4.091020 8.444852 10.107115 5.636526 7.095213 46 H 2.457843 5.881207 8.038405 5.657044 4.773995 47 H 5.840956 9.887260 11.734374 3.484613 8.890322 48 H 4.855248 7.832864 10.030377 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488808 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397537 5.873519 4.266990 2.215827 19 C 4.443188 4.373028 2.449141 4.878712 5.823145 20 C 4.715152 4.820695 2.436212 4.643477 6.139191 21 C 4.798986 2.529501 3.432441 6.006830 5.383483 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177276 6.507902 24 C 4.935173 5.536405 7.009762 5.305166 3.583004 25 C 5.598201 3.471374 4.013399 6.513569 6.174338 26 C 6.157032 6.686696 8.308603 6.563293 4.720352 27 C 5.212392 5.775198 7.007560 5.349936 4.119446 28 C 7.349309 7.819773 9.410530 7.634246 5.969768 29 C 6.575061 7.053779 8.279942 6.615471 5.505195 30 C 7.528947 7.979817 9.398254 7.657091 6.297704 31 C 8.912520 9.315693 10.705813 8.968461 7.718096 32 H 1.095536 2.816882 2.633993 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632275 34 H 2.720489 1.090097 2.898700 4.205175 3.013708 35 H 2.156734 4.157005 3.525813 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724733 38 H 3.224586 2.440770 2.697632 3.754804 3.745021 39 H 3.719523 3.919079 2.131040 3.554159 4.901273 40 H 5.164355 5.043938 3.425743 5.676774 6.473866 41 H 5.594658 5.741794 3.423487 5.334121 6.994420 42 H 4.941537 2.862908 3.749446 6.235345 5.514704 43 H 4.949763 5.344547 7.149276 5.826936 3.494838 44 H 6.458262 4.454275 4.801495 7.240111 7.034434 45 H 6.335083 6.866063 8.578389 6.859830 4.841215 46 H 4.560336 5.158790 6.151002 4.602049 3.712585 47 H 8.289508 8.732532 10.400813 8.605164 6.867502 48 H 7.044922 7.487013 8.529242 6.954255 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394152 4.197554 6.839901 4.125317 4.818348 22 C 6.637262 7.242008 1.368108 7.991677 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742087 1.474970 9.246086 9.113561 25 C 4.527231 4.172306 7.361976 5.128011 4.806484 26 C 9.113409 9.103345 2.508847 10.476022 10.470327 27 C 8.079066 7.506718 2.481873 9.378410 8.881030 28 C 10.306390 10.094896 3.779219 11.661059 11.474069 29 C 9.400935 8.676616 3.761310 10.682298 10.038912 30 C 10.435764 9.905004 4.267204 11.755367 11.279618 31 C 11.788898 11.129899 5.705713 13.093353 12.493635 32 H 2.764008 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472362 3.626691 5.449166 5.724481 34 H 2.942638 4.214238 4.642651 4.232651 5.214965 35 H 4.577621 3.786319 4.055878 5.598615 4.952843 36 H 3.417943 2.943275 5.331433 4.193473 3.797783 37 H 4.595757 4.579260 4.296007 5.552197 5.533387 38 H 3.969433 2.874383 4.901449 5.023340 4.187875 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323631 4.699980 7.061412 3.989001 5.211839 43 H 7.551034 8.276481 2.211949 8.896378 9.535874 44 H 5.402232 4.693553 8.106450 5.875237 5.211908 45 H 9.239827 9.497024 2.735935 10.604710 10.837896 46 H 7.305296 6.537642 2.666694 8.560528 7.901780 47 H 11.245068 11.129999 4.657203 12.608265 12.507580 48 H 9.738721 8.758988 4.631820 10.965081 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763834 8.815018 0.000000 24 C 7.894109 2.538500 9.762658 0.000000 25 C 2.088158 7.684533 5.228541 8.128341 0.000000 26 C 8.980137 3.028773 11.066726 1.400548 9.295098 27 C 8.047133 3.765215 9.704327 1.400289 7.931177 28 C 10.048197 4.410190 12.167560 2.421230 10.159213 29 C 9.221506 4.947468 10.938255 2.420434 8.923963 30 C 10.157356 5.207352 12.109941 2.792413 9.990684 31 C 11.415374 6.621859 13.386672 4.230940 11.103765 32 H 4.775934 4.234028 4.824290 5.696454 5.927205 33 H 3.249917 3.800406 6.104908 4.647127 3.886485 34 H 2.646206 4.410912 5.194181 5.927473 4.133393 35 H 6.317096 4.857265 5.723629 4.842776 6.503505 36 H 5.993533 5.800001 4.322658 6.365258 6.457585 37 H 6.880155 4.686018 5.939095 5.334310 7.534548 38 H 3.771891 5.611246 5.075621 5.596461 3.255603 39 H 4.695332 7.212741 3.374477 7.350501 4.263925 40 H 4.572067 8.505813 2.162048 9.972983 5.820632 41 H 5.659565 9.383926 2.139944 9.782487 5.328583 42 H 1.081186 6.830502 4.884062 8.231108 3.149098 43 H 7.528484 1.079716 9.783720 2.942528 8.467954 44 H 3.131976 8.537504 5.763334 8.743890 1.080287 45 H 9.133831 2.734617 11.312911 2.160692 9.671359 46 H 7.397585 4.023472 8.789958 2.144554 7.166093 47 H 10.926268 5.077215 13.163932 3.406425 11.098928 48 H 9.545805 5.889414 11.089648 3.405707 9.021101 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143350 8.076545 7.522088 8.388422 33 H 5.755074 4.908994 6.846549 6.150369 7.016361 34 H 6.962564 6.385368 8.189935 7.704144 8.516612 35 H 6.162556 4.636108 7.099716 5.818029 6.952362 36 H 7.643239 6.328628 8.696040 7.561447 8.660590 37 H 6.466063 5.532120 7.557639 6.772071 7.691281 38 H 6.936991 5.226508 7.792185 6.311371 7.520283 39 H 8.741370 6.936240 9.624968 8.014143 9.302233 40 H 11.144696 10.212320 12.378221 11.543043 12.560934 41 H 11.163371 9.420708 12.093968 10.500028 11.792789 42 H 9.247482 8.547074 10.396219 9.777041 10.636744 43 H 2.923158 4.302693 4.254193 5.302103 5.282166 44 H 9.916609 8.402479 10.679104 9.284999 10.390060 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339936 3.341165 0.000000 34 H 9.893805 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238094 4.687727 0.000000 36 H 9.943485 2.509400 4.736687 4.532747 1.778523 37 H 9.003748 2.491902 4.900987 4.835082 1.775137 38 H 8.697810 4.037876 2.548373 3.499530 3.434280 39 H 10.458426 4.277051 4.511723 4.671528 3.439440 40 H 13.925416 4.518388 6.127529 4.698697 6.488550 41 H 12.943040 5.762696 6.580690 6.223675 5.501801 42 H 11.942067 4.683699 3.643017 2.539146 6.703808 43 H 6.625247 5.171891 4.617359 5.172912 5.919776 44 H 11.413952 6.866887 4.775141 5.184956 7.118374 45 H 4.588771 6.832741 5.972509 6.974444 6.619804 46 H 4.605526 5.574613 4.396591 5.879910 3.792299 47 H 2.671226 8.955801 7.747512 9.034589 8.115527 48 H 2.672553 8.056064 6.631172 8.241819 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791467 0.000000 39 H 3.052549 4.605692 2.415216 0.000000 40 H 5.022562 6.229371 5.996732 4.954909 0.000000 41 H 4.444070 6.216191 4.751087 2.506493 4.295010 42 H 6.219101 6.998015 4.581573 5.354615 4.198470 43 H 6.846022 5.664849 6.588523 8.267684 9.343646 44 H 7.141373 8.294925 3.774561 4.628924 6.596029 45 H 7.947492 6.666686 7.464462 9.246997 11.185465 46 H 5.505031 4.936380 4.298993 5.911029 9.446103 47 H 9.679169 8.465157 8.829154 10.685877 13.288420 48 H 7.813036 7.194288 6.398704 7.991239 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138537 0.000000 43 H 10.425420 7.478799 0.000000 44 H 5.536341 4.164860 9.324058 0.000000 45 H 11.601784 9.278635 2.277371 10.372194 0.000000 46 H 8.396528 7.964864 4.766836 7.606826 4.292403 47 H 13.148091 11.227645 4.714405 11.628772 2.464818 48 H 10.444473 10.192795 6.321576 9.266646 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958217614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000058 -0.000002987 -0.000001641 2 9 -0.000000005 -0.000002299 -0.000001007 3 9 0.000000164 0.000001164 -0.000001357 4 8 0.000000050 0.000001360 0.000000387 5 7 -0.000000332 -0.000001096 0.000002277 6 7 -0.000000009 -0.000000184 -0.000000980 7 7 -0.000000183 0.000000240 0.000003059 8 7 -0.000000231 -0.000001140 0.000004033 9 7 0.000000000 0.000002560 0.000001546 10 6 0.000000046 0.000000038 -0.000000201 11 6 0.000000097 -0.000000424 -0.000001679 12 6 -0.000000098 -0.000001324 0.000000999 13 6 0.000000101 0.000000354 -0.000000532 14 6 0.000000211 0.000000982 -0.000002788 15 6 0.000000104 -0.000000982 -0.000001428 16 6 0.000000023 -0.000000805 -0.000000960 17 6 0.000000043 0.000001774 -0.000000443 18 6 -0.000000026 -0.000001056 -0.000000870 19 6 -0.000000049 -0.000000603 -0.000001253 20 6 0.000000177 0.000002100 -0.000000619 21 6 -0.000000266 -0.000001819 0.000002792 22 6 -0.000000058 -0.000002600 -0.000001052 23 6 0.000000117 0.000000909 -0.000001149 24 6 0.000000057 -0.000000305 -0.000000292 25 6 -0.000000218 0.000000065 0.000004028 26 6 -0.000000012 -0.000001042 -0.000000349 27 6 0.000000035 0.000001209 0.000000164 28 6 -0.000000060 -0.000000347 0.000000191 29 6 0.000000029 0.000001951 0.000000658 30 6 -0.000000027 0.000001182 0.000000627 31 6 0.000000103 0.000001964 0.000001115 32 1 0.000000058 -0.000001319 -0.000002222 33 1 -0.000000126 -0.000001300 0.000001414 34 1 -0.000000161 -0.000002417 0.000000513 35 1 0.000000221 0.000001881 -0.000002244 36 1 0.000000257 0.000001427 -0.000003000 37 1 0.000000262 0.000000653 -0.000003862 38 1 -0.000000035 0.000001453 0.000001480 39 1 0.000000122 0.000002723 0.000000008 40 1 0.000000029 -0.000001526 -0.000001567 41 1 0.000000191 0.000003237 -0.000000520 42 1 -0.000000265 -0.000002909 0.000002200 43 1 -0.000000079 -0.000003511 -0.000001023 44 1 -0.000000269 0.000000978 0.000004957 45 1 -0.000000060 -0.000002218 -0.000000789 46 1 0.000000077 0.000001788 0.000000217 47 1 -0.000000036 -0.000000907 0.000000091 48 1 0.000000086 0.000003125 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000040 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= -3.14D-11 DEPred=-5.27D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00248 0.00318 0.00400 0.00640 0.00785 Eigenvalues --- 0.00912 0.01148 0.01353 0.01493 0.01513 Eigenvalues --- 0.01736 0.01840 0.01944 0.02097 0.02120 Eigenvalues --- 0.02150 0.02157 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02283 0.02324 0.02480 Eigenvalues --- 0.02511 0.02679 0.02839 0.03356 0.04048 Eigenvalues --- 0.04673 0.04892 0.05267 0.05508 0.05574 Eigenvalues --- 0.05652 0.05821 0.05969 0.06660 0.06838 Eigenvalues --- 0.07521 0.08331 0.08416 0.09314 0.12682 Eigenvalues --- 0.14724 0.15529 0.15936 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16067 0.16092 0.16258 0.16642 0.17204 Eigenvalues --- 0.17723 0.19818 0.21132 0.21972 0.22313 Eigenvalues --- 0.22640 0.23133 0.23501 0.24085 0.24144 Eigenvalues --- 0.24426 0.24770 0.24930 0.25018 0.25124 Eigenvalues --- 0.25795 0.25914 0.26132 0.26454 0.27845 Eigenvalues --- 0.28712 0.28907 0.29450 0.30402 0.31664 Eigenvalues --- 0.32681 0.33397 0.34134 0.34381 0.34536 Eigenvalues --- 0.34548 0.34582 0.34732 0.35018 0.35251 Eigenvalues --- 0.35465 0.35485 0.35552 0.35617 0.35628 Eigenvalues --- 0.35707 0.35905 0.35967 0.36138 0.36331 Eigenvalues --- 0.37548 0.39967 0.41415 0.42148 0.42841 Eigenvalues --- 0.43188 0.44070 0.44773 0.45872 0.46528 Eigenvalues --- 0.46666 0.46899 0.47534 0.47570 0.47859 Eigenvalues --- 0.48176 0.49660 0.50007 0.51770 0.52758 Eigenvalues --- 0.53047 0.53869 0.56104 0.56821 0.61543 Eigenvalues --- 0.64525 0.70057 1.30575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.15330817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74096 0.25904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 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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=-6.285057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575274 2.611115 2 9 0 -3.549016 -0.892827 1.752686 3 9 0 -6.948402 -0.977041 -1.461329 4 8 0 -0.786724 0.285432 -1.240529 5 7 0 -2.176580 2.001765 0.771952 6 7 0 1.562168 -1.048758 0.241947 7 7 0 -1.970194 2.735665 -0.340506 8 7 0 -3.793259 3.475011 0.761690 9 7 0 8.674544 0.822535 -1.718251 10 6 0 -1.503634 -0.190086 -0.129146 11 6 0 -0.871356 -1.552356 0.278032 12 6 0 -1.367121 0.826953 1.029340 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777680 -2.496306 -0.923298 15 6 0 0.491061 -1.368087 0.895010 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427256 -0.257164 -1.801620 18 6 0 2.658346 -0.942786 1.073577 19 6 0 -5.271761 -0.946253 0.173247 20 6 0 -4.761806 -0.448907 -2.146727 21 6 0 -3.273817 2.445881 1.406112 22 6 0 2.401167 -1.189159 2.394516 23 6 0 -5.660468 -0.789930 -1.148812 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963037 3.608051 -0.300692 26 6 0 5.147300 -0.667926 1.228096 27 6 0 4.015775 -0.122106 -0.835235 28 6 0 6.361372 -0.307452 0.665602 29 6 0 5.226184 0.239291 -1.407624 30 6 0 6.402987 0.149086 -0.656887 31 6 0 7.661390 0.522228 -1.245572 32 1 0 -1.530173 -1.985190 1.038829 33 1 0 -0.318860 1.128061 1.100286 34 1 0 -1.690837 0.404722 1.980781 35 1 0 -0.106672 -2.071761 -1.670552 36 1 0 -1.762967 -2.646168 -1.370736 37 1 0 -0.385885 -3.465408 -0.607115 38 1 0 -1.007180 1.226949 -1.351376 39 1 0 -2.700788 0.003008 -2.562544 40 1 0 -5.980663 -1.210169 0.947691 41 1 0 -5.109334 -0.338289 -3.166640 42 1 0 -3.641021 1.995456 2.317836 43 1 0 3.078626 -1.157031 3.234637 44 1 0 -3.084650 4.365031 -1.061753 45 1 0 5.127632 -1.037466 2.247886 46 1 0 3.095198 -0.057254 -1.403569 47 1 0 7.278748 -0.382254 1.238567 48 1 0 5.267623 0.592368 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969741 3.350237 6.052365 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081410 4.854362 7 N 5.886813 4.476615 6.310546 2.866058 1.348616 8 N 7.035495 4.485503 5.892157 4.818874 2.187283 9 N 9.349406 12.822062 15.728348 9.488534 11.195471 10 C 3.804282 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566917 2.870808 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172809 6.377731 2.799782 5.006340 15 C 1.746748 4.157367 7.813505 2.987873 4.299693 16 C 5.211781 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244599 9.935619 4.328061 5.669027 19 C 6.519917 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605201 21 C 5.809641 3.367910 5.782835 4.225859 1.342880 22 C 1.716806 5.992031 10.115680 5.054762 5.811237 23 C 7.466651 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622748 11.090074 5.126007 6.663010 25 C 7.005423 4.981730 6.184924 4.081597 2.085482 26 C 4.705203 8.715026 12.394941 6.497356 7.808619 27 C 4.970296 8.032273 11.015267 4.836770 6.740856 28 C 6.079880 9.987002 13.495269 7.421598 8.845361 29 C 6.288639 9.395391 12.235313 6.015406 7.915666 30 C 6.759823 10.292424 13.422924 7.214650 8.892861 31 C 8.194242 11.690386 14.688104 8.451433 10.151112 32 H 2.793711 2.403866 6.051806 3.302107 4.047824 33 H 3.273676 3.865685 7.412432 2.531469 2.079010 34 H 3.199762 2.277826 6.434235 3.347908 2.061010 35 H 4.393193 4.995815 6.931916 2.490732 5.181115 36 H 4.824826 4.002491 5.448204 3.092617 5.134732 37 H 3.899064 4.710863 7.070240 3.825008 5.915945 38 H 5.158964 4.537574 6.337806 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343316 3.922842 40 H 6.935431 2.581013 2.606578 5.831134 4.981812 41 H 8.315990 5.190557 2.588100 4.773248 5.439615 42 H 5.661337 2.944493 5.835804 4.871669 2.129410 43 H 2.453882 6.796442 11.073653 6.086768 6.607571 44 H 7.963899 5.981786 6.604996 4.685675 3.126034 45 H 4.432968 8.691971 12.632994 6.992761 8.047783 46 H 4.894651 7.403087 10.085795 3.900427 6.063340 47 H 6.784592 10.851980 14.493275 8.464252 9.762402 48 H 7.113973 9.871683 12.354611 6.178091 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902692 12.985832 0.000000 10 C 3.205334 2.970248 4.412358 10.351133 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566372 2.425563 3.601387 10.410778 1.547609 13 C 4.643621 3.297737 4.153451 11.780604 1.531774 14 C 2.987989 5.397708 6.898516 10.049437 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508534 4.078383 4.235193 12.891534 2.562597 17 C 5.449508 3.635231 4.542427 12.150155 2.549900 18 C 1.380016 6.078981 7.825433 6.863330 4.397178 19 C 6.835043 4.972002 4.698916 14.184703 3.855128 20 C 6.786621 4.604023 4.979368 13.503172 3.841003 21 C 6.079024 2.198654 1.320684 12.456333 3.526881 22 C 2.314560 6.480231 7.924110 7.766403 4.755469 23 C 7.359869 5.167330 5.032515 14.436650 4.321898 24 C 2.458056 6.843447 8.752887 5.388561 5.513379 25 C 6.515966 1.322263 1.354851 12.049974 4.072485 26 C 3.737739 8.043859 9.864839 4.831551 6.804804 27 C 2.835348 6.651575 8.744737 4.834893 5.564806 28 C 4.874565 8.926803 10.836640 3.508616 7.905929 29 C 4.219617 7.691455 9.824772 3.511104 6.863622 30 C 5.067176 8.769302 10.818390 2.596150 7.931470 31 C 6.471570 9.924004 11.998208 1.157623 9.260209 32 H 3.327837 4.937879 5.917107 10.937141 2.141790 33 H 3.002258 2.717936 4.206455 9.429677 2.157013 34 H 3.964617 3.301471 3.915742 11.013561 2.200144 35 H 2.736643 5.324761 7.090373 9.246025 2.805020 36 H 4.026038 5.483470 6.792507 11.004285 2.764261 37 H 3.218076 6.405812 7.851958 10.085258 3.493645 38 H 3.784055 2.055597 4.157049 9.697109 1.936053 39 H 5.210007 3.597032 4.929384 11.436024 2.718803 40 H 7.577494 5.771734 5.173997 15.033769 4.716347 41 H 7.525435 5.224024 5.630727 13.908294 4.716928 42 H 6.375714 3.225888 2.152638 13.013027 3.915704 43 H 3.356719 7.309263 8.648357 7.730723 5.766032 44 H 7.252700 2.101676 2.149233 12.298736 4.911054 45 H 4.091021 8.444846 10.107102 5.636526 7.095211 46 H 2.457841 5.881216 8.038413 5.657045 4.773998 47 H 5.840956 9.887255 11.734361 3.484614 8.890321 48 H 4.855248 7.832871 10.030381 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865566 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397535 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878713 5.823144 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798988 2.529501 3.432448 6.006834 5.383483 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177277 6.507901 24 C 4.935173 5.536403 7.009762 5.305166 3.583004 25 C 5.598202 3.471375 4.013401 6.513570 6.174338 26 C 6.157032 6.686691 8.308603 6.563296 4.720353 27 C 5.212392 5.775199 7.007561 5.349934 4.119445 28 C 7.349309 7.819768 9.410529 7.634249 5.969768 29 C 6.575060 7.053779 8.279943 6.615469 5.505195 30 C 7.528947 7.979815 9.398254 7.657092 6.297704 31 C 8.912520 9.315690 10.705814 8.968462 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898700 4.205175 3.013707 35 H 2.156734 4.157005 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440771 2.697632 3.754804 3.745022 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164354 5.043937 3.425743 5.676775 6.473864 41 H 5.594657 5.741794 3.423487 5.334121 6.994420 42 H 4.941541 2.862908 3.749455 6.235351 5.514704 43 H 4.949763 5.344548 7.149276 5.826936 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034435 45 H 6.335084 6.866056 8.578388 6.859835 4.841216 46 H 4.560335 5.158794 6.151005 4.602045 3.712584 47 H 8.289509 8.732526 10.400812 8.605168 6.867503 48 H 7.044921 7.487015 8.529244 6.954252 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394159 4.197563 6.839898 4.125325 4.818358 22 C 6.637261 7.242009 1.368108 7.991675 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742089 1.474970 9.246086 9.113562 25 C 4.527232 4.172310 7.361976 5.128013 4.806487 26 C 9.113408 9.103346 2.508847 10.476020 10.470328 27 C 8.079066 7.506721 2.481873 9.378411 8.881033 28 C 10.306388 10.094897 3.779219 11.661058 11.474070 29 C 9.400935 8.676619 3.761310 10.682299 10.038915 30 C 10.435763 9.905006 4.267204 11.755367 11.279620 31 C 11.788897 11.129902 5.705714 13.093353 12.493637 32 H 2.764007 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472363 3.626690 5.449166 5.724481 34 H 2.942637 4.214238 4.642649 4.232651 5.214965 35 H 4.577622 3.786320 4.055879 5.598617 4.952844 36 H 3.417945 2.943274 5.331433 4.193475 3.797782 37 H 4.595758 4.579259 4.296008 5.552198 5.533387 38 H 3.969433 2.874383 4.901451 5.023340 4.187875 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323641 4.699991 7.061407 3.989014 5.211852 43 H 7.551032 8.276482 2.211949 8.896376 9.535874 44 H 5.402232 4.693555 8.106451 5.875238 5.211911 45 H 9.239824 9.497025 2.735935 10.604708 10.837897 46 H 7.305298 6.537646 2.666694 8.560530 7.901784 47 H 11.245066 11.130000 4.657203 12.608263 12.507581 48 H 9.738722 8.758992 4.631821 10.965083 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763843 8.815017 0.000000 24 C 7.894105 2.538500 9.762658 0.000000 25 C 2.088158 7.684534 5.228544 8.128340 0.000000 26 C 8.980128 3.028772 11.066725 1.400548 9.295092 27 C 8.047133 3.765216 9.704329 1.400289 7.931181 28 C 10.048187 4.410189 12.167560 2.421230 10.159208 29 C 9.221505 4.947469 10.938257 2.420434 8.923967 30 C 10.157351 5.207353 12.109942 2.792413 9.990682 31 C 11.415368 6.621860 13.386673 4.230940 11.103763 32 H 4.775937 4.234028 4.824288 5.696454 5.927205 33 H 3.249915 3.800407 6.104908 4.647125 3.886485 34 H 2.646205 4.410910 5.194181 5.927470 4.133393 35 H 6.317100 4.857265 5.723631 4.842777 6.503507 36 H 5.993539 5.800001 4.322659 6.365259 6.457586 37 H 6.880158 4.686017 5.939095 5.334311 7.534550 38 H 3.771893 5.611249 5.075621 5.596463 3.255604 39 H 4.695340 7.212742 3.374477 7.350503 4.263928 40 H 4.572074 8.505811 2.162048 9.972982 5.820633 41 H 5.659575 9.383926 2.139944 9.782490 5.328588 42 H 1.081186 6.830497 4.884075 8.231102 3.149098 43 H 7.528481 1.079716 9.783719 2.942528 8.467955 44 H 3.131976 8.537506 5.763336 8.743891 1.080287 45 H 9.133819 2.734615 11.312910 2.160692 9.671350 46 H 7.397591 4.023473 8.789960 2.144554 7.166102 47 H 10.926255 5.077215 13.163931 3.406425 11.098920 48 H 9.545808 5.889415 11.089651 3.405707 9.021108 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755068 4.908995 6.846543 6.150369 7.016358 34 H 6.962558 6.385368 8.189930 7.704143 8.516609 35 H 6.162559 4.636106 7.099718 5.818027 6.952363 36 H 7.643242 6.328626 8.696042 7.561445 8.660591 37 H 6.466068 5.532117 7.557643 6.772069 7.691283 38 H 6.936991 5.226512 7.792185 6.311375 7.520285 39 H 8.741372 6.936244 9.624971 8.014147 9.302236 40 H 11.144694 10.212320 12.378218 11.543043 12.560933 41 H 11.163373 9.420712 12.093971 10.500032 11.792792 42 H 9.247471 8.547073 10.396207 9.777039 10.636736 43 H 2.923157 4.302695 4.254192 5.302104 5.282166 44 H 9.916605 8.402484 10.679100 9.285004 10.390061 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339933 3.341166 0.000000 34 H 9.893802 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687726 0.000000 36 H 9.943485 2.509400 4.736686 4.532747 1.778523 37 H 9.003749 2.491902 4.900987 4.835082 1.775137 38 H 8.697812 4.037876 2.548374 3.499531 3.434280 39 H 10.458429 4.277050 4.511724 4.671528 3.439441 40 H 13.925416 4.518387 6.127529 4.698697 6.488552 41 H 12.943044 5.762694 6.580690 6.223675 5.501802 42 H 11.942059 4.683704 3.643014 2.539145 6.703814 43 H 6.625248 5.171890 4.617360 5.172911 5.919775 44 H 11.413952 6.866887 4.775141 5.184956 7.118375 45 H 4.588771 6.832743 5.972501 6.974437 6.619808 46 H 4.605526 5.574612 4.396596 5.879913 3.792293 47 H 2.671226 8.955802 7.747504 9.034582 8.115531 48 H 2.672554 8.056064 6.631174 8.241820 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791467 0.000000 39 H 3.052547 4.605691 2.415217 0.000000 40 H 5.022565 6.229372 5.996731 4.954909 0.000000 41 H 4.444069 6.216190 4.751087 2.506493 4.295010 42 H 6.219110 6.998021 4.581576 5.354624 4.198482 43 H 6.846022 5.664848 6.588527 8.267686 9.343643 44 H 7.141374 8.294926 3.774562 4.628927 6.596029 45 H 7.947497 6.666694 7.464461 9.246999 11.185461 46 H 5.505027 4.936374 4.299001 5.911033 9.446104 47 H 9.679172 8.465163 8.829153 10.685879 13.288417 48 H 7.813033 7.194284 6.398710 7.991243 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138550 0.000000 43 H 10.425420 7.478794 0.000000 44 H 5.536345 4.164859 9.324061 0.000000 45 H 11.601785 9.278620 2.277367 10.372186 0.000000 46 H 8.396532 7.964868 4.766838 7.606836 4.292403 47 H 13.148094 11.227630 4.714404 11.628766 2.464818 48 H 10.444478 10.192796 6.321578 9.266654 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956198865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3179 2879. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000002905 -0.000001605 2 9 -0.000000015 -0.000002296 -0.000000951 3 9 0.000000188 0.000001170 -0.000001345 4 8 0.000000036 0.000001317 0.000000437 5 7 -0.000000219 -0.000000959 0.000002425 6 7 -0.000000007 -0.000000209 -0.000000980 7 7 -0.000000216 0.000000325 0.000003019 8 7 -0.000000408 -0.000001394 0.000003904 9 7 -0.000000003 0.000002546 0.000001546 10 6 0.000000054 0.000000030 -0.000000273 11 6 0.000000114 -0.000000428 -0.000001704 12 6 -0.000000094 -0.000001334 0.000000998 13 6 0.000000154 0.000000376 -0.000000609 14 6 0.000000236 0.000001000 -0.000002785 15 6 0.000000118 -0.000001031 -0.000001476 16 6 0.000000021 -0.000000838 -0.000000959 17 6 -0.000000005 0.000001785 -0.000000429 18 6 -0.000000056 -0.000001043 -0.000000919 19 6 -0.000000069 -0.000000616 -0.000001239 20 6 0.000000208 0.000002105 -0.000000563 21 6 -0.000000378 -0.000001833 0.000002799 22 6 -0.000000058 -0.000002622 -0.000001045 23 6 0.000000106 0.000000925 -0.000001266 24 6 0.000000092 -0.000000291 -0.000000277 25 6 -0.000000025 0.000000196 0.000004089 26 6 -0.000000079 -0.000001101 -0.000000370 27 6 0.000000006 0.000001237 0.000000238 28 6 -0.000000046 -0.000000429 0.000000288 29 6 -0.000000098 0.000002005 0.000000580 30 6 -0.000000097 0.000001148 0.000000694 31 6 0.000000299 0.000002034 0.000001014 32 1 0.000000053 -0.000001321 -0.000002211 33 1 -0.000000121 -0.000001299 0.000001404 34 1 -0.000000159 -0.000002424 0.000000533 35 1 0.000000209 0.000001876 -0.000002236 36 1 0.000000249 0.000001428 -0.000003000 37 1 0.000000261 0.000000654 -0.000003859 38 1 -0.000000035 0.000001441 0.000001488 39 1 0.000000113 0.000002717 0.000000029 40 1 0.000000011 -0.000001535 -0.000001557 41 1 0.000000198 0.000003241 -0.000000491 42 1 -0.000000259 -0.000002938 0.000002166 43 1 -0.000000086 -0.000003503 -0.000001014 44 1 -0.000000261 0.000000980 0.000004957 45 1 -0.000000048 -0.000002246 -0.000000819 46 1 0.000000076 0.000001830 0.000000235 47 1 0.000000002 -0.000000939 0.000000065 48 1 0.000000107 0.000003169 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001452 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 0.000000060 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= 2.77D-11 DEPred=-6.29D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00283 0.00370 0.00450 0.00601 0.00783 Eigenvalues --- 0.00895 0.01154 0.01336 0.01495 0.01510 Eigenvalues --- 0.01723 0.01838 0.01942 0.02097 0.02121 Eigenvalues --- 0.02150 0.02157 0.02187 0.02190 0.02199 Eigenvalues --- 0.02209 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02282 0.02323 0.02474 Eigenvalues --- 0.02511 0.02672 0.02837 0.03368 0.04050 Eigenvalues --- 0.04678 0.04907 0.05267 0.05520 0.05571 Eigenvalues --- 0.05652 0.05821 0.05966 0.06616 0.06761 Eigenvalues --- 0.07502 0.08296 0.08414 0.09308 0.12669 Eigenvalues --- 0.14727 0.15483 0.15925 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16064 0.16094 0.16264 0.16630 0.17142 Eigenvalues --- 0.17765 0.19790 0.21169 0.21971 0.22310 Eigenvalues --- 0.22640 0.23078 0.23500 0.24092 0.24159 Eigenvalues --- 0.24462 0.24835 0.24932 0.25033 0.25121 Eigenvalues --- 0.25704 0.25913 0.26204 0.26509 0.27838 Eigenvalues --- 0.28654 0.28949 0.29447 0.30308 0.31662 Eigenvalues --- 0.32659 0.33437 0.34118 0.34384 0.34534 Eigenvalues --- 0.34552 0.34581 0.34768 0.35056 0.35237 Eigenvalues --- 0.35468 0.35486 0.35548 0.35611 0.35632 Eigenvalues --- 0.35706 0.35898 0.35971 0.36127 0.36359 Eigenvalues --- 0.37488 0.39991 0.41397 0.42177 0.42836 Eigenvalues --- 0.43186 0.44056 0.44707 0.45873 0.46455 Eigenvalues --- 0.46663 0.46870 0.47518 0.47554 0.47869 Eigenvalues --- 0.48181 0.49647 0.50082 0.51277 0.52708 Eigenvalues --- 0.52965 0.53857 0.55853 0.56849 0.61580 Eigenvalues --- 0.64655 0.70077 1.30497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.14916559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83325860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.697919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742433 -1.575267 2.611125 2 9 0 -3.549020 -0.892832 1.752687 3 9 0 -6.948397 -0.977039 -1.461339 4 8 0 -0.786719 0.285430 -1.240519 5 7 0 -2.176582 2.001768 0.771953 6 7 0 1.562168 -1.048756 0.241953 7 7 0 -1.970179 2.735673 -0.340499 8 7 0 -3.793276 3.474996 0.761658 9 7 0 8.674539 0.822535 -1.718265 10 6 0 -1.503633 -0.190086 -0.129137 11 6 0 -0.871355 -1.552355 0.278045 12 6 0 -1.367125 0.826956 1.029347 13 6 0 -2.977646 -0.400926 -0.488530 14 6 0 -0.777682 -2.496309 -0.923281 15 6 0 0.491063 -1.368084 0.895020 16 6 0 -3.933644 -0.747353 0.463658 17 6 0 -3.427250 -0.257161 -1.801618 18 6 0 2.658349 -0.942784 1.073579 19 6 0 -5.271761 -0.946255 0.173242 20 6 0 -4.761798 -0.448903 -2.146729 21 6 0 -3.273839 2.445870 1.406088 22 6 0 2.401174 -1.189155 2.394520 23 6 0 -5.660464 -0.789929 -1.148817 24 6 0 3.961483 -0.574990 0.488681 25 6 0 -2.963031 3.608050 -0.300704 26 6 0 5.147306 -0.667953 1.228082 27 6 0 4.015770 -0.122079 -0.835228 28 6 0 6.361377 -0.307479 0.665586 29 6 0 5.226176 0.239318 -1.407619 30 6 0 6.402986 0.149087 -0.656894 31 6 0 7.661387 0.522228 -1.245582 32 1 0 -1.530172 -1.985184 1.038846 33 1 0 -0.318865 1.128064 1.100299 34 1 0 -1.690847 0.404726 1.980788 35 1 0 -0.106675 -2.071769 -1.670537 36 1 0 -1.762970 -2.646172 -1.370717 37 1 0 -0.385888 -3.465411 -0.607094 38 1 0 -1.007169 1.226950 -1.351364 39 1 0 -2.700780 0.003013 -2.562538 40 1 0 -5.980665 -1.210173 0.947684 41 1 0 -5.109324 -0.338283 -3.166643 42 1 0 -3.641059 1.995438 2.317803 43 1 0 3.078635 -1.157025 3.234639 44 1 0 -3.084633 4.365031 -1.061764 45 1 0 5.127644 -1.037516 2.247865 46 1 0 3.095188 -0.057207 -1.403552 47 1 0 7.278758 -0.382302 1.238541 48 1 0 5.267610 0.592416 -2.431941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723056 4.678976 0.000000 4 O 4.542649 4.240034 6.293557 0.000000 5 N 4.969747 3.350244 6.052364 2.987905 0.000000 6 N 2.561670 5.332061 8.679635 3.081403 4.854364 7 N 5.886812 4.476630 6.310560 2.866061 1.348617 8 N 7.035506 4.485501 5.892124 4.818862 2.187283 9 N 9.349405 12.822067 15.728338 9.488526 11.195472 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127208 6.347195 2.385509 3.818292 12 C 3.566922 2.870811 6.372481 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829038 14 C 3.956146 4.172800 6.377727 2.799785 5.006340 15 C 1.746748 4.157371 7.813508 2.987869 4.299695 16 C 5.211789 1.353032 3.584286 3.724781 3.277191 17 C 6.212564 3.612753 3.610054 2.753477 3.645572 18 C 2.536693 6.244606 9.935620 4.328054 5.669031 19 C 6.519928 2.337806 2.341775 4.861211 4.316183 20 C 7.362230 4.107718 2.351574 4.142670 4.605197 21 C 5.809656 3.367905 5.782804 4.225848 1.342880 22 C 1.716806 5.992042 10.115687 5.054757 5.811244 23 C 7.466660 3.589918 1.338451 4.991812 4.860078 24 C 3.983416 7.622755 11.090072 5.126000 6.663014 25 C 7.005426 4.981740 6.184922 4.081591 2.085482 26 C 4.705203 8.715037 12.394941 6.497352 7.808636 27 C 4.970295 8.032273 11.015259 4.836758 6.740844 28 C 6.079880 9.987012 13.495266 7.421594 8.845376 29 C 6.288638 9.395391 12.235303 6.015394 7.915655 30 C 6.759822 10.292429 13.422917 7.214642 8.892863 31 C 8.194242 11.690391 14.688095 8.451426 10.151114 32 H 2.793712 2.403862 6.051813 3.302108 4.047822 33 H 3.273675 3.865686 7.412431 2.531471 2.079010 34 H 3.199773 2.277827 6.434232 3.347909 2.061010 35 H 4.393191 4.995808 6.931908 2.490735 5.181117 36 H 4.824826 4.002477 5.448198 3.092622 5.134730 37 H 3.899062 4.710853 7.070237 3.825010 5.915945 38 H 5.158958 4.537578 6.337812 0.973316 2.544867 39 H 6.411979 4.488120 4.496153 2.343315 3.922835 40 H 6.935443 2.581013 2.606578 5.831135 4.981816 41 H 8.315996 5.190557 2.588100 4.773247 5.439609 42 H 5.661358 2.944475 5.835754 4.871657 2.129410 43 H 2.453882 6.796455 11.073661 6.086763 6.607579 44 H 7.963899 5.981798 6.605002 4.685670 3.126034 45 H 4.432968 8.691987 12.632997 6.992760 8.047812 46 H 4.894649 7.403082 10.085784 3.900408 6.063312 47 H 6.784592 10.851994 14.493274 8.464250 9.762425 48 H 7.113972 9.871679 12.354598 6.178077 8.226008 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611177 10.902677 12.985838 0.000000 10 C 3.205333 2.970253 4.412347 10.351131 0.000000 11 C 2.485347 4.469585 5.834875 10.037403 1.556069 12 C 3.566377 2.425563 3.601386 10.410784 1.547610 13 C 4.643619 3.297750 4.153431 11.780599 1.531774 14 C 2.987989 5.397715 6.898501 10.049439 2.544864 15 C 1.294501 4.942169 6.467517 8.865515 2.532862 16 C 5.508534 4.078399 4.235179 12.891533 2.562598 17 C 5.449504 3.635241 4.542395 12.150143 2.549900 18 C 1.380016 6.078975 7.825442 6.863330 4.397178 19 C 6.835043 4.972019 4.698895 14.184700 3.855129 20 C 6.786617 4.604035 4.979331 13.503159 3.841003 21 C 6.079029 2.198655 1.320684 12.456346 3.526870 22 C 2.314560 6.480226 7.924125 7.766402 4.755471 23 C 7.359867 5.167345 5.032484 14.436641 4.321898 24 C 2.458056 6.843438 8.752896 5.388561 5.513378 25 C 6.515961 1.322263 1.354852 12.049963 4.072482 26 C 3.737737 8.043862 9.864867 4.831551 6.804807 27 C 2.835350 6.651548 8.744724 4.834892 5.564799 28 C 4.874564 8.926803 10.836666 3.508617 7.905931 29 C 4.219618 7.691428 9.824759 3.511104 6.863617 30 C 5.067176 8.769289 10.818397 2.596150 7.931468 31 C 6.471571 9.923990 11.998215 1.157623 9.260207 32 H 3.327837 4.937883 5.917098 10.937142 2.141791 33 H 3.002264 2.717930 4.206460 9.429686 2.157013 34 H 3.964626 3.301471 3.915743 11.013573 2.200144 35 H 2.736642 5.324767 7.090360 9.246026 2.805020 36 H 4.026038 5.483479 6.792486 11.004287 2.764260 37 H 3.218078 6.405817 7.851944 10.085263 3.493644 38 H 3.784044 2.055598 4.157039 9.697094 1.936054 39 H 5.210001 3.597036 4.929351 11.436009 2.718803 40 H 7.577495 5.771751 5.173981 15.033768 4.716348 41 H 7.525430 5.224034 5.630686 13.908277 4.716928 42 H 6.375723 3.225888 2.152638 13.013051 3.915689 43 H 3.356720 7.309257 8.648377 7.730721 5.766034 44 H 7.252692 2.101676 2.149234 12.298716 4.911053 45 H 4.091018 8.444860 10.107145 5.636527 7.095217 46 H 2.457846 5.881174 8.038379 5.657044 4.773986 47 H 5.840955 9.887263 11.734399 3.484615 8.890325 48 H 4.855251 7.832833 10.030354 3.488475 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879081 3.857661 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865558 4.488809 17 C 3.540497 3.665213 1.395353 3.578473 4.884586 18 C 3.669231 4.397542 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878706 5.823147 20 C 4.715155 4.820693 2.436212 4.643477 6.139192 21 C 4.798980 2.529501 3.432426 6.006821 5.383486 22 C 3.914183 4.486477 6.153453 4.777194 2.434962 23 C 5.054977 5.078531 2.790128 5.177273 6.507904 24 C 4.935173 5.536410 7.009761 5.305166 3.583005 25 C 5.598199 3.471374 4.013400 6.513567 6.174336 26 C 6.157030 6.686708 8.308604 6.563287 4.720351 27 C 5.212394 5.775194 7.007554 5.349945 4.119447 28 C 7.349308 7.819784 9.410530 7.634242 5.969767 29 C 6.575062 7.053775 8.279935 6.615479 5.505196 30 C 7.528947 7.979821 9.398250 7.657093 6.297704 31 C 8.912521 9.315696 10.705810 8.968464 7.718096 32 H 1.095536 2.816879 2.633996 2.162736 2.118228 33 H 2.857619 1.092954 3.454171 4.176298 2.632276 34 H 2.720490 1.090097 2.898699 4.205174 3.013715 35 H 2.156734 4.157008 3.525809 1.090357 2.726637 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224586 2.440769 2.697636 3.754807 3.745015 39 H 3.719527 3.919076 2.131040 3.554164 4.901273 40 H 5.164354 5.043938 3.425743 5.676767 6.473868 41 H 5.594660 5.741791 3.423487 5.334123 6.994421 42 H 4.941529 2.862908 3.749424 6.235330 5.514710 43 H 4.949763 5.344556 7.149281 5.826935 3.494838 44 H 6.458262 4.454274 4.801498 7.240110 7.034431 45 H 6.335080 6.866080 8.578393 6.859819 4.841213 46 H 4.560340 5.158777 6.150993 4.602066 3.712587 47 H 8.289506 8.732546 10.400814 8.605157 6.867501 48 H 7.044925 7.487005 8.529233 6.954268 6.142283 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383641 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394140 4.197533 6.839912 4.125301 4.818324 22 C 6.637268 7.242010 1.368108 7.991684 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742083 1.474970 9.246087 9.113557 25 C 4.527237 4.172301 7.361974 5.128017 4.806479 26 C 9.113413 9.103342 2.508847 10.476025 10.470324 27 C 8.079062 7.506710 2.481873 9.378406 8.881022 28 C 10.306393 10.094892 3.779219 11.661061 11.474065 29 C 9.400931 8.676607 3.761310 10.682294 10.038903 30 C 10.435763 9.904997 4.267204 11.755365 11.279610 31 C 11.788897 11.129892 5.705714 13.093351 12.493626 32 H 2.764009 3.827950 4.316423 3.978459 4.790768 33 H 4.121787 4.472362 3.626696 5.449166 5.724480 34 H 2.942636 4.214235 4.642662 4.232649 5.214961 35 H 4.577615 3.786318 4.055877 5.598609 4.952840 36 H 3.417933 2.943276 5.331432 4.193464 3.797783 37 H 4.595750 4.579261 4.296008 5.552191 5.533388 38 H 3.969438 2.874387 4.901440 5.023345 4.187879 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323607 4.699951 7.061429 3.988971 5.211805 43 H 7.551041 8.276483 2.211949 8.896387 9.535878 44 H 5.402241 4.693551 8.106444 5.875248 5.211909 45 H 9.239833 9.497024 2.735935 10.604716 10.837896 46 H 7.305289 6.537632 2.666694 8.560521 7.901770 47 H 11.245073 11.129997 4.657203 12.608269 12.507577 48 H 9.738714 8.758977 4.631821 10.965074 10.087355 21 22 23 24 25 21 C 0.000000 22 C 6.811474 0.000000 23 C 4.763812 8.815022 0.000000 24 C 7.894119 2.538500 9.762656 0.000000 25 C 2.088158 7.684536 5.228542 8.128336 0.000000 26 C 8.980160 3.028774 11.066726 1.400548 9.295104 27 C 8.047127 3.765214 9.704321 1.400289 7.931156 28 C 10.048218 4.410190 12.167558 2.421230 10.159216 29 C 9.221501 4.947467 10.938247 2.420434 8.923942 30 C 10.157364 5.207352 12.109936 2.792412 9.990674 31 C 11.415381 6.621859 13.386666 4.230940 11.103754 32 H 4.775927 4.234028 4.824294 5.696455 5.927204 33 H 3.249922 3.800411 6.104907 4.647133 3.886484 34 H 2.646207 4.410926 5.194178 5.927483 4.133393 35 H 6.317089 4.857263 5.723624 4.842776 6.503503 36 H 5.993518 5.800000 4.322653 6.365258 6.457582 37 H 6.880146 4.686016 5.939092 5.334313 7.534546 38 H 3.771884 5.611240 5.075626 5.596450 3.255599 39 H 4.695311 7.212740 3.374476 7.350494 4.263914 40 H 4.572055 8.505821 2.162048 9.972985 5.820640 41 H 5.659539 9.383927 2.139944 9.782482 5.328576 42 H 1.081186 6.830527 4.884027 8.231125 3.149098 43 H 7.528505 1.079716 9.783726 2.942527 8.467958 44 H 3.131976 8.537503 5.763340 8.743880 1.080287 45 H 9.133864 2.734619 11.312913 2.160691 9.671375 46 H 7.397566 4.023470 8.789949 2.144554 7.166059 47 H 10.926296 5.077216 13.163932 3.406425 11.098938 48 H 9.545791 5.889412 11.089638 3.405707 9.021068 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386840 2.426077 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808790 6.143352 8.076544 7.522090 8.388422 33 H 5.755088 4.908990 6.846561 6.150366 7.016367 34 H 6.962582 6.385369 8.189952 7.704146 8.516621 35 H 6.162549 4.636117 7.099711 5.818037 6.952363 36 H 7.643234 6.328635 8.696036 7.561454 8.660592 37 H 6.466056 5.532134 7.557635 6.772084 7.691287 38 H 6.936985 5.226489 7.792178 6.311353 7.520271 39 H 8.741365 6.936230 9.624962 8.014132 9.302224 40 H 11.144701 10.212317 12.378225 11.543040 12.560934 41 H 11.163367 9.420699 12.093962 10.500017 11.792779 42 H 9.247513 8.547076 10.396248 9.777044 10.636760 43 H 2.923159 4.302691 4.254193 5.302100 5.282164 44 H 9.916610 8.402452 10.679102 9.284971 10.390045 45 H 1.084859 3.402903 2.135102 3.873316 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872826 2.151070 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339941 3.341160 0.000000 34 H 9.893814 2.573858 1.783483 0.000000 35 H 8.200744 3.061796 4.238099 4.687729 0.000000 36 H 9.943487 2.509400 4.736688 4.532743 1.778523 37 H 9.003754 2.491902 4.900989 4.835081 1.775137 38 H 8.697798 4.037876 2.548371 3.499529 3.434284 39 H 10.458416 4.277057 4.511722 4.671525 3.439442 40 H 13.925416 4.518389 6.127529 4.698695 6.488543 41 H 12.943030 5.762703 6.580688 6.223672 5.501800 42 H 11.942083 4.683688 3.643024 2.539148 6.703798 43 H 6.625246 5.171891 4.617363 5.172927 5.919773 44 H 11.413934 6.866888 4.775139 5.184957 7.118373 45 H 4.588772 6.832738 5.972529 6.974468 6.619792 46 H 4.605527 5.574617 4.396578 5.879904 3.792317 47 H 2.671226 8.955800 7.747528 9.034609 8.115519 48 H 2.672554 8.056068 6.631165 8.241816 6.046533 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946224 4.791469 0.000000 39 H 3.052557 4.605697 2.415219 0.000000 40 H 5.022551 6.229363 5.996737 4.954909 0.000000 41 H 4.444073 6.216194 4.751091 2.506493 4.295010 42 H 6.219079 6.998002 4.581565 5.354588 4.198443 43 H 6.846021 5.664847 6.588517 8.267684 9.343656 44 H 7.141373 8.294925 3.774557 4.628917 6.596043 45 H 7.947482 6.666671 7.464461 9.246994 11.185473 46 H 5.505045 4.936405 4.298967 5.911017 9.446097 47 H 9.679162 8.465148 8.829150 10.685871 13.288426 48 H 7.813048 7.194309 6.398682 7.991226 11.882545 41 42 43 44 45 41 H 0.000000 42 H 6.138502 0.000000 43 H 10.425422 7.478830 0.000000 44 H 5.536339 4.164860 9.324058 0.000000 45 H 11.601781 9.278677 2.277376 10.372206 0.000000 46 H 8.396518 7.964851 4.766832 7.606787 4.292403 47 H 13.148086 11.227682 4.714407 11.628777 2.464819 48 H 10.444460 10.192788 6.321573 9.266606 4.957505 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958999792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1053. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000030 -0.000002991 -0.000001646 2 9 -0.000000099 -0.000002267 -0.000001275 3 9 0.000000087 0.000001154 -0.000001407 4 8 0.000000089 0.000001342 0.000000473 5 7 -0.000000140 -0.000001287 0.000002090 6 7 0.000000145 -0.000000195 -0.000000973 7 7 -0.000000195 0.000000067 0.000003257 8 7 -0.000000147 -0.000000857 0.000003905 9 7 0.000000074 0.000002560 0.000001565 10 6 -0.000000047 0.000000017 -0.000000093 11 6 0.000000044 -0.000000346 -0.000001763 12 6 -0.000000013 -0.000001271 0.000001018 13 6 -0.000000080 0.000000327 -0.000000278 14 6 0.000000210 0.000000979 -0.000002748 15 6 -0.000000021 -0.000001007 -0.000001389 16 6 0.000000021 -0.000000824 -0.000000922 17 6 0.000000227 0.000001825 -0.000000264 18 6 0.000000059 -0.000001090 -0.000000722 19 6 0.000000192 -0.000000562 -0.000001274 20 6 0.000000058 0.000002103 -0.000000751 21 6 -0.000000123 -0.000001737 0.000002604 22 6 -0.000000038 -0.000002560 -0.000001205 23 6 0.000000108 0.000000856 -0.000000847 24 6 -0.000000110 -0.000000284 -0.000000376 25 6 -0.000000555 0.000000013 0.000004216 26 6 -0.000000028 -0.000001051 -0.000000391 27 6 0.000000091 0.000001199 0.000000261 28 6 0.000000035 -0.000000199 -0.000000120 29 6 0.000000244 0.000001918 0.000000791 30 6 0.000000111 0.000001193 0.000000659 31 6 -0.000000307 0.000001875 0.000001204 32 1 0.000000070 -0.000001312 -0.000002254 33 1 -0.000000187 -0.000001287 0.000001408 34 1 -0.000000151 -0.000002425 0.000000452 35 1 0.000000258 0.000001904 -0.000002284 36 1 0.000000255 0.000001408 -0.000002997 37 1 0.000000294 0.000000638 -0.000003878 38 1 -0.000000056 0.000001487 0.000001452 39 1 0.000000167 0.000002721 -0.000000102 40 1 0.000000053 -0.000001518 -0.000001628 41 1 0.000000175 0.000003248 -0.000000600 42 1 -0.000000310 -0.000002964 0.000002239 43 1 -0.000000132 -0.000003502 -0.000001056 44 1 -0.000000256 0.000000960 0.000004976 45 1 -0.000000066 -0.000002229 -0.000000742 46 1 0.000000050 0.000001776 0.000000215 47 1 -0.000000098 -0.000000909 0.000000078 48 1 0.000000071 0.000003101 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000070 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-1.70D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00267 0.00318 0.00395 0.00644 0.00782 Eigenvalues --- 0.00915 0.01152 0.01351 0.01495 0.01513 Eigenvalues --- 0.01740 0.01841 0.01944 0.02098 0.02121 Eigenvalues --- 0.02150 0.02157 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02282 0.02326 0.02481 Eigenvalues --- 0.02510 0.02675 0.02836 0.03410 0.04046 Eigenvalues --- 0.04667 0.04896 0.05267 0.05514 0.05573 Eigenvalues --- 0.05652 0.05824 0.05965 0.06665 0.06869 Eigenvalues --- 0.07528 0.08348 0.08420 0.09314 0.12682 Eigenvalues --- 0.14723 0.15520 0.15937 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16065 0.16095 0.16255 0.16617 0.17198 Eigenvalues --- 0.17743 0.19793 0.21147 0.21972 0.22316 Eigenvalues --- 0.22636 0.23131 0.23502 0.24089 0.24136 Eigenvalues --- 0.24444 0.24783 0.24934 0.25021 0.25120 Eigenvalues --- 0.25725 0.25917 0.26141 0.26488 0.27858 Eigenvalues --- 0.28675 0.28974 0.29449 0.30338 0.31662 Eigenvalues --- 0.32670 0.33373 0.34128 0.34391 0.34538 Eigenvalues --- 0.34557 0.34582 0.34747 0.35035 0.35272 Eigenvalues --- 0.35462 0.35484 0.35552 0.35626 0.35639 Eigenvalues --- 0.35714 0.35896 0.35968 0.36139 0.36318 Eigenvalues --- 0.37529 0.40054 0.41427 0.42169 0.42830 Eigenvalues --- 0.43171 0.44075 0.44778 0.45854 0.46485 Eigenvalues --- 0.46666 0.46902 0.47528 0.47571 0.47895 Eigenvalues --- 0.48197 0.49637 0.49987 0.51668 0.52745 Eigenvalues --- 0.53014 0.53876 0.55867 0.56804 0.61624 Eigenvalues --- 0.64535 0.69490 1.30505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.20009814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66888244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87869 D6 -0.79970 -0.00000 0.00000 -0.00001 -0.00001 -0.79971 D7 1.32432 -0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02912 0.00000 0.00000 0.00002 0.00002 3.02914 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02245 0.00000 0.00000 0.00002 0.00002 -1.02243 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0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.262384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575284 2.611110 2 9 0 -3.549013 -0.892830 1.752684 3 9 0 -6.948406 -0.977043 -1.461324 4 8 0 -0.786727 0.285429 -1.240535 5 7 0 -2.176577 2.001762 0.771949 6 7 0 1.562166 -1.048758 0.241945 7 7 0 -1.970196 2.735660 -0.340511 8 7 0 -3.793237 3.475029 0.761709 9 7 0 8.674543 0.822541 -1.718245 10 6 0 -1.503635 -0.190089 -0.129151 11 6 0 -0.871357 -1.552360 0.278025 12 6 0 -1.367119 0.826949 1.029335 13 6 0 -2.977650 -0.400927 -0.488536 14 6 0 -0.777680 -2.496308 -0.923306 15 6 0 0.491059 -1.368091 0.895005 16 6 0 -3.933643 -0.747352 0.463657 17 6 0 -3.427261 -0.257165 -1.801622 18 6 0 2.658343 -0.942788 1.073576 19 6 0 -5.271762 -0.946255 0.173249 20 6 0 -4.761811 -0.448909 -2.146727 21 6 0 -3.273800 2.445892 1.406123 22 6 0 2.401164 -1.189167 2.394514 23 6 0 -5.660471 -0.789932 -1.148809 24 6 0 3.961479 -0.574990 0.488683 25 6 0 -2.963029 3.608059 -0.300684 26 6 0 5.147294 -0.667906 1.228104 27 6 0 4.015777 -0.122123 -0.835240 28 6 0 6.361367 -0.307430 0.665612 29 6 0 5.226185 0.239275 -1.407627 30 6 0 6.402986 0.149090 -0.656883 31 6 0 7.661389 0.522233 -1.245567 32 1 0 -1.530175 -1.985193 1.038822 33 1 0 -0.318858 1.128056 1.100281 34 1 0 -1.690836 0.404717 1.980776 35 1 0 -0.106673 -2.071761 -1.670559 36 1 0 -1.762967 -2.646171 -1.370744 37 1 0 -0.385883 -3.465410 -0.607124 38 1 0 -1.007183 1.226947 -1.351382 39 1 0 -2.700794 0.003006 -2.562547 40 1 0 -5.980661 -1.210171 0.947695 41 1 0 -5.109342 -0.338291 -3.166639 42 1 0 -3.640998 1.995472 2.317853 43 1 0 3.078622 -1.157043 3.234636 44 1 0 -3.084642 4.365039 -1.061743 45 1 0 5.127625 -1.037430 2.247900 46 1 0 3.095202 -0.057285 -1.403580 47 1 0 7.278740 -0.382217 1.238583 48 1 0 5.267627 0.592339 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542656 4.240033 6.293559 0.000000 5 N 4.969742 3.350237 6.052367 2.987906 0.000000 6 N 2.561670 5.332054 8.679637 3.081412 4.854357 7 N 5.886816 4.476613 6.310544 2.866056 1.348616 8 N 7.035493 4.485517 5.892191 4.818883 2.187283 9 N 9.349406 12.822057 15.728351 9.488536 11.195465 10 C 3.804283 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127210 6.347192 2.385509 3.818291 12 C 3.566918 2.870807 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172811 6.377733 2.799781 5.006340 15 C 1.746748 4.157363 7.813504 2.987875 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753479 3.645577 18 C 2.536694 6.244594 9.935619 4.328064 5.669022 19 C 6.519913 2.337805 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142672 4.605203 21 C 5.809639 3.367924 5.782860 4.225866 1.342880 22 C 1.716806 5.992025 10.115678 5.054766 5.811235 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622743 11.090075 5.126009 6.663004 25 C 7.005423 4.981736 6.184940 4.081603 2.085482 26 C 4.705203 8.715018 12.394940 6.497355 7.808604 27 C 4.970297 8.032272 11.015270 4.836776 6.740860 28 C 6.079880 9.986994 13.495269 7.421598 8.845347 29 C 6.288640 9.395389 12.235317 6.015410 7.915668 30 C 6.759824 10.292419 13.422927 7.214652 8.892854 31 C 8.194243 11.690381 14.688107 8.451435 10.151106 32 H 2.793710 2.403864 6.051803 3.302107 4.047823 33 H 3.273678 3.865683 7.412433 2.531470 2.079010 34 H 3.199762 2.277822 6.434233 3.347908 2.061009 35 H 4.393193 4.995816 6.931919 2.490730 5.181114 36 H 4.824825 4.002495 5.448208 3.092616 5.134734 37 H 3.899062 4.710865 7.070242 3.825007 5.915945 38 H 5.158969 4.537574 6.337806 0.973316 2.544869 39 H 6.411979 4.488120 4.496154 2.343317 3.922843 40 H 6.935425 2.581013 2.606578 5.831134 4.981813 41 H 8.315989 5.190557 2.588100 4.773249 5.439617 42 H 5.661332 2.944514 5.835835 4.871677 2.129410 43 H 2.453882 6.796435 11.073650 6.086773 6.607571 44 H 7.963901 5.981792 6.605012 4.685681 3.126034 45 H 4.432968 8.691961 12.632993 6.992760 8.047763 46 H 4.894653 7.403089 10.085800 3.900437 6.063354 47 H 6.784592 10.851970 14.493274 8.464250 9.762383 48 H 7.113974 9.871683 12.354617 6.178097 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902690 12.985815 0.000000 10 C 3.205333 2.970246 4.412369 10.351132 0.000000 11 C 2.485347 4.469580 5.834892 10.037402 1.556068 12 C 3.566367 2.425563 3.601388 10.410773 1.547609 13 C 4.643621 3.297735 4.153472 11.780605 1.531774 14 C 2.987991 5.397706 6.898530 10.049438 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508532 4.078380 4.235215 12.891533 2.562597 17 C 5.449510 3.635229 4.542453 12.150159 2.549901 18 C 1.380016 6.078980 7.825424 6.863330 4.397178 19 C 6.835042 4.972000 4.698944 14.184703 3.855128 20 C 6.786623 4.604021 4.979399 13.503176 3.841004 21 C 6.079019 2.198654 1.320684 12.456318 3.526890 22 C 2.314559 6.480233 7.924101 7.766404 4.755470 23 C 7.359869 5.167327 5.032547 14.436653 4.321898 24 C 2.458056 6.843445 8.752875 5.388561 5.513378 25 C 6.515963 1.322264 1.354851 12.049965 4.072490 26 C 3.737740 8.043848 9.864813 4.831551 6.804800 27 C 2.835346 6.651583 8.744738 4.834892 5.564808 28 C 4.874565 8.926792 10.836614 3.508616 7.905926 29 C 4.219615 7.691462 9.824770 3.511104 6.863624 30 C 5.067176 8.769300 10.818375 2.596150 7.931469 31 C 6.471570 9.924002 11.998192 1.157623 9.260208 32 H 3.327837 4.937878 5.917116 10.937141 2.141790 33 H 3.002251 2.717939 4.206450 9.429671 2.157013 34 H 3.964612 3.301471 3.915741 11.013555 2.200143 35 H 2.736646 5.324758 7.090385 9.246026 2.805019 36 H 4.026040 5.483469 6.792528 11.004287 2.764262 37 H 3.218077 6.405810 7.851971 10.085258 3.493645 38 H 3.784056 2.055595 4.157056 9.697110 1.936053 39 H 5.210011 3.597029 4.929406 11.436029 2.718803 40 H 7.577492 5.771731 5.174023 15.033767 4.716347 41 H 7.525438 5.224022 5.630760 13.908301 4.716929 42 H 6.375708 3.225888 2.152638 13.013009 3.915715 43 H 3.356719 7.309267 8.648347 7.730725 5.766033 44 H 7.252698 2.101676 2.149233 12.298728 4.911059 45 H 4.091024 8.444829 10.107068 5.636526 7.095207 46 H 2.457838 5.881235 8.038427 5.657044 4.774003 47 H 5.840957 9.887240 11.734327 3.484614 8.890316 48 H 4.855246 7.832884 10.030388 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171765 3.063570 1.393056 3.865568 4.488805 17 C 3.540495 3.665215 1.395354 3.578474 4.884586 18 C 3.669232 4.397531 5.873519 4.266992 2.215827 19 C 4.443186 4.373028 2.449141 4.878716 5.823142 20 C 4.715152 4.820696 2.436212 4.643479 6.139192 21 C 4.798995 2.529502 3.432465 6.006846 5.383482 22 C 3.914183 4.486468 6.153449 4.777195 2.434962 23 C 5.054974 5.078532 2.790128 5.177279 6.507900 24 C 4.935173 5.536397 7.009762 5.305168 3.583005 25 C 5.598206 3.471375 4.013411 6.513578 6.174339 26 C 6.157034 6.686679 8.308601 6.563302 4.720354 27 C 5.212390 5.775201 7.007564 5.349929 4.119444 28 C 7.349310 7.819757 9.410528 7.634254 5.969768 29 C 6.575059 7.053780 8.279946 6.615465 5.505194 30 C 7.528947 7.979809 9.398255 7.657093 6.297704 31 C 8.912520 9.315685 10.705815 8.968463 7.718096 32 H 1.095536 2.816882 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632272 34 H 2.720488 1.090097 2.898699 4.205174 3.013704 35 H 2.156734 4.157003 3.525815 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724732 38 H 3.224587 2.440771 2.697631 3.754803 3.745024 39 H 3.719523 3.919080 2.131040 3.554159 4.901276 40 H 5.164353 5.043936 3.425742 5.676777 6.473861 41 H 5.594657 5.741795 3.423487 5.334123 6.994421 42 H 4.941550 2.862909 3.749477 6.235366 5.514703 43 H 4.949763 5.344548 7.149276 5.826935 3.494838 44 H 6.458267 4.454276 4.801505 7.240119 7.034436 45 H 6.335088 6.866040 8.578386 6.859847 4.841219 46 H 4.560332 5.158804 6.151010 4.602033 3.712582 47 H 8.289511 8.732511 10.400809 8.605176 6.867504 48 H 7.044919 7.487020 8.529248 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765457 0.000000 19 C 1.383641 2.788754 7.981051 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394178 4.197583 6.839888 4.125348 4.818380 22 C 6.637257 7.242010 1.368108 7.991672 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742091 1.474970 9.246084 9.113565 25 C 4.527241 4.172323 7.361971 5.128025 4.806504 26 C 9.113403 9.103347 2.508847 10.476017 10.470330 27 C 8.079067 7.506726 2.481873 9.378412 8.881038 28 C 10.306384 10.094899 3.779219 11.661055 11.474073 29 C 9.400936 8.676624 3.761310 10.682301 10.038921 30 C 10.435762 9.905009 4.267204 11.755366 11.279624 31 C 11.788896 11.129906 5.705714 13.093353 12.493642 32 H 2.764005 3.827941 4.316423 3.978452 4.790757 33 H 4.121785 4.472364 3.626684 5.449166 5.724483 34 H 2.942634 4.214237 4.642644 4.232648 5.214963 35 H 4.577624 3.786322 4.055881 5.598619 4.952847 36 H 3.417949 2.943276 5.331435 4.193479 3.797785 37 H 4.595760 4.579261 4.296009 5.552201 5.533389 38 H 3.969432 2.874383 4.901454 5.023339 4.187875 39 H 3.352740 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644058 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323668 4.700014 7.061395 3.989044 5.211879 43 H 7.551028 8.276483 2.211949 8.896372 9.535874 44 H 5.402240 4.693568 8.106448 5.875249 5.211927 45 H 9.239818 9.497026 2.735936 10.604703 10.837898 46 H 7.305302 6.537653 2.666695 8.560534 7.901790 47 H 11.245060 11.130001 4.657202 12.608258 12.507583 48 H 9.738724 8.758998 4.631821 10.965086 10.087377 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763867 8.815015 0.000000 24 C 7.894092 2.538501 9.762659 0.000000 25 C 2.088158 7.684531 5.228559 8.128333 0.000000 26 C 8.980104 3.028771 11.066725 1.400548 9.295074 27 C 8.047133 3.765218 9.704332 1.400290 7.931187 28 C 10.048163 4.410189 12.167560 2.421230 10.159189 29 C 9.221502 4.947471 10.938260 2.420434 8.923970 30 C 10.157337 5.207354 12.109944 2.792413 9.990674 31 C 11.415353 6.621861 13.386676 4.230940 11.103755 32 H 4.775946 4.234027 4.824285 5.696454 5.927210 33 H 3.249910 3.800405 6.104909 4.647118 3.886484 34 H 2.646204 4.410908 5.194178 5.927464 4.133392 35 H 6.317108 4.857266 5.723634 4.842779 6.503512 36 H 5.993556 5.800001 4.322663 6.365260 6.457597 37 H 6.880169 4.686016 5.939098 5.334311 7.534556 38 H 3.771898 5.611254 5.075620 5.596465 3.255609 39 H 4.695357 7.212746 3.374477 7.350508 4.263941 40 H 4.572095 8.505805 2.162048 9.972978 5.820644 41 H 5.659597 9.383928 2.139944 9.782494 5.328605 42 H 1.081186 6.830485 4.884105 8.231087 3.149097 43 H 7.528471 1.079716 9.783716 2.942529 8.467953 44 H 3.131976 8.537504 5.763350 8.743885 1.080287 45 H 9.133787 2.734613 11.312908 2.160692 9.671324 46 H 7.397602 4.023476 8.789965 2.144554 7.166120 47 H 10.926225 5.077213 13.163930 3.406425 11.098895 48 H 9.545812 5.889417 11.089656 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755053 4.908997 6.846529 6.150369 7.016352 34 H 6.962547 6.385369 8.189919 7.704144 8.516604 35 H 6.162567 4.636102 7.099725 5.818023 6.952365 36 H 7.643249 6.328622 8.696048 7.561442 8.660593 37 H 6.466076 5.532108 7.557650 6.772061 7.691283 38 H 6.936988 5.226521 7.792182 6.311382 7.520287 39 H 8.741376 6.936250 9.624975 8.014154 9.302242 40 H 11.144688 10.212320 12.378213 11.543043 12.560930 41 H 11.163377 9.420718 12.093976 10.500039 11.792799 42 H 9.247444 8.547070 10.396180 9.777033 10.636719 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916587 8.402492 10.679082 9.285010 10.390054 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339926 3.341165 0.000000 34 H 9.893796 2.573861 1.783483 0.000000 35 H 8.200744 3.061797 4.238090 4.687725 0.000000 36 H 9.943487 2.509400 4.736687 4.532748 1.778524 37 H 9.003749 2.491903 4.900985 4.835081 1.775137 38 H 8.697814 4.037875 2.548376 3.499531 3.434278 39 H 10.458435 4.277048 4.511725 4.671527 3.439442 40 H 13.925414 4.518383 6.127528 4.698693 6.488554 41 H 12.943051 5.762692 6.580692 6.223674 5.501806 42 H 11.942041 4.683716 3.643008 2.539145 6.703825 43 H 6.625250 5.171890 4.617360 5.172909 5.919776 44 H 11.413945 6.866891 4.775141 5.184956 7.118381 45 H 4.588771 6.832746 5.972481 6.974421 6.619821 46 H 4.605526 5.574609 4.396608 5.879921 3.792281 47 H 2.671226 8.955804 7.747487 9.034568 8.115540 48 H 2.672554 8.056061 6.631180 8.241823 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791466 0.000000 39 H 3.052549 4.605692 2.415216 0.000000 40 H 5.022569 6.229374 5.996731 4.954909 0.000000 41 H 4.444071 6.216192 4.751087 2.506494 4.295011 42 H 6.219131 6.998035 4.581582 5.354643 4.198512 43 H 6.846021 5.664845 6.588533 8.267690 9.343636 44 H 7.141385 8.294933 3.774566 4.628940 6.596040 45 H 7.947508 6.666710 7.464456 9.247002 11.185454 46 H 5.505017 4.936356 4.299016 5.911041 9.446107 47 H 9.679181 8.465174 8.829148 10.685883 13.288410 48 H 7.813026 7.194271 6.398720 7.991251 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138577 0.000000 43 H 10.425422 7.478779 0.000000 44 H 5.536363 4.164859 9.324060 0.000000 45 H 11.601789 9.278585 2.277360 10.372161 0.000000 46 H 8.396540 7.964877 4.766842 7.606857 4.292404 47 H 13.148098 11.227596 4.714401 11.628742 2.464817 48 H 10.444486 10.192797 6.321582 9.266669 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951044416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000096 -0.000002932 -0.000001582 2 9 -0.000000071 -0.000002281 -0.000001106 3 9 0.000000188 0.000001182 -0.000001333 4 8 0.000000019 0.000001368 0.000000420 5 7 0.000000094 -0.000000874 0.000002516 6 7 0.000000171 -0.000000144 -0.000001306 7 7 -0.000000327 0.000000339 0.000003045 8 7 -0.000000526 -0.000001350 0.000003767 9 7 0.000000199 0.000002596 0.000001466 10 6 -0.000000010 0.000000005 -0.000000246 11 6 0.000000129 -0.000000522 -0.000001671 12 6 -0.000000320 -0.000001332 0.000000995 13 6 0.000000226 0.000000394 -0.000000585 14 6 0.000000287 0.000001081 -0.000002719 15 6 -0.000000149 -0.000001091 -0.000001329 16 6 -0.000000117 -0.000000850 -0.000000910 17 6 0.000000102 0.000001765 -0.000000243 18 6 -0.000000005 -0.000001065 -0.000000829 19 6 0.000000155 -0.000000583 -0.000001126 20 6 0.000000134 0.000002094 -0.000000543 21 6 -0.000000425 -0.000001903 0.000002949 22 6 -0.000000159 -0.000002599 -0.000001054 23 6 0.000000075 0.000000887 -0.000001331 24 6 -0.000000046 -0.000000235 -0.000000408 25 6 -0.000000013 0.000000277 0.000004002 26 6 -0.000000115 -0.000001141 -0.000000231 27 6 0.000000035 0.000001144 0.000000375 28 6 0.000000250 -0.000000226 -0.000000056 29 6 0.000000118 0.000002027 0.000000591 30 6 0.000000075 0.000001126 0.000000762 31 6 -0.000000267 0.000001896 0.000001247 32 1 0.000000114 -0.000001346 -0.000002290 33 1 -0.000000177 -0.000001332 0.000001358 34 1 -0.000000069 -0.000002383 0.000000472 35 1 0.000000191 0.000001857 -0.000002239 36 1 0.000000229 0.000001463 -0.000003007 37 1 0.000000253 0.000000633 -0.000003838 38 1 -0.000000026 0.000001401 0.000001460 39 1 0.000000105 0.000002703 -0.000000024 40 1 -0.000000031 -0.000001525 -0.000001623 41 1 0.000000195 0.000003242 -0.000000498 42 1 -0.000000184 -0.000002977 0.000002241 43 1 -0.000000135 -0.000003515 -0.000001031 44 1 -0.000000209 0.000000954 0.000004933 45 1 -0.000000088 -0.000002228 -0.000000869 46 1 0.000000035 0.000001801 0.000000247 47 1 -0.000000102 -0.000000911 0.000000021 48 1 0.000000094 0.000003109 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000059 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= -9.09D-13 DEPred=-3.26D-11 R= 2.79D-02 Trust test= 2.79D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00301 0.00330 0.00386 0.00622 0.00786 Eigenvalues --- 0.00903 0.01150 0.01357 0.01495 0.01512 Eigenvalues --- 0.01728 0.01840 0.01943 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02185 0.02190 0.02199 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02242 Eigenvalues --- 0.02274 0.02281 0.02283 0.02325 0.02479 Eigenvalues --- 0.02512 0.02674 0.02837 0.03379 0.04052 Eigenvalues --- 0.04683 0.04900 0.05268 0.05514 0.05575 Eigenvalues --- 0.05652 0.05826 0.05969 0.06625 0.06781 Eigenvalues --- 0.07506 0.08324 0.08412 0.09311 0.12671 Eigenvalues --- 0.14737 0.15498 0.15936 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16064 0.16096 0.16264 0.16644 0.17175 Eigenvalues --- 0.17735 0.19803 0.21151 0.21971 0.22313 Eigenvalues --- 0.22636 0.23101 0.23500 0.24089 0.24157 Eigenvalues --- 0.24454 0.24793 0.24931 0.25023 0.25121 Eigenvalues --- 0.25739 0.25911 0.26164 0.26490 0.27836 Eigenvalues --- 0.28671 0.28929 0.29445 0.30374 0.31667 Eigenvalues --- 0.32715 0.33427 0.34127 0.34388 0.34538 Eigenvalues --- 0.34564 0.34582 0.34754 0.35048 0.35254 Eigenvalues --- 0.35464 0.35484 0.35550 0.35625 0.35636 Eigenvalues --- 0.35711 0.35900 0.35974 0.36137 0.36357 Eigenvalues --- 0.37507 0.40015 0.41412 0.42165 0.42836 Eigenvalues --- 0.43201 0.44059 0.44724 0.45861 0.46557 Eigenvalues --- 0.46666 0.46871 0.47520 0.47558 0.47879 Eigenvalues --- 0.48184 0.49649 0.50121 0.51594 0.52743 Eigenvalues --- 0.53035 0.53921 0.55931 0.56837 0.61553 Eigenvalues --- 0.64620 0.70382 1.30617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.59087801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00887731D-03 Quartic linear search produced a step of -0.55720. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.589688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575271 2.611117 2 9 0 -3.549016 -0.892827 1.752687 3 9 0 -6.948402 -0.977038 -1.461328 4 8 0 -0.786723 0.285429 -1.240529 5 7 0 -2.176578 2.001765 0.771951 6 7 0 1.562168 -1.048761 0.241947 7 7 0 -1.970190 2.735665 -0.340506 8 7 0 -3.793260 3.475007 0.761683 9 7 0 8.674542 0.822538 -1.718251 10 6 0 -1.503633 -0.190088 -0.129145 11 6 0 -0.871356 -1.552358 0.278033 12 6 0 -1.367119 0.826953 1.029340 13 6 0 -2.977648 -0.400926 -0.488533 14 6 0 -0.777681 -2.496309 -0.923295 15 6 0 0.491061 -1.368089 0.895012 16 6 0 -3.933643 -0.747350 0.463659 17 6 0 -3.427255 -0.257163 -1.801619 18 6 0 2.658346 -0.942786 1.073577 19 6 0 -5.271761 -0.946251 0.173248 20 6 0 -4.761805 -0.448906 -2.146727 21 6 0 -3.273819 2.445878 1.406106 22 6 0 2.401167 -1.189156 2.394517 23 6 0 -5.660468 -0.789928 -1.148811 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963035 3.608050 -0.300695 26 6 0 5.147300 -0.667934 1.228092 27 6 0 4.015773 -0.122098 -0.835233 28 6 0 6.361372 -0.307458 0.665599 29 6 0 5.226181 0.239299 -1.407621 30 6 0 6.402986 0.149088 -0.656887 31 6 0 7.661389 0.522231 -1.245572 32 1 0 -1.530173 -1.985190 1.038832 33 1 0 -0.318859 1.128060 1.100285 34 1 0 -1.690835 0.404722 1.980781 35 1 0 -0.106673 -2.071765 -1.670550 36 1 0 -1.762968 -2.646170 -1.370733 37 1 0 -0.385886 -3.465411 -0.607112 38 1 0 -1.007177 1.226947 -1.351376 39 1 0 -2.700787 0.003007 -2.562543 40 1 0 -5.980663 -1.210166 0.947692 41 1 0 -5.109334 -0.338288 -3.166640 42 1 0 -3.641025 1.995452 2.317830 43 1 0 3.078626 -1.157025 3.234638 44 1 0 -3.084645 4.365029 -1.061756 45 1 0 5.127634 -1.037481 2.247880 46 1 0 3.095195 -0.057241 -1.403564 47 1 0 7.278750 -0.382266 1.238562 48 1 0 5.267619 0.592383 -2.431948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723046 4.678975 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969738 3.350237 6.052364 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081409 4.854362 7 N 5.886810 4.476617 6.310547 2.866059 1.348617 8 N 7.035493 4.485501 5.892148 4.818872 2.187283 9 N 9.349405 12.822061 15.728346 9.488532 11.195467 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818291 12 C 3.566914 2.870809 6.372482 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172808 6.377732 2.799782 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244599 9.935619 4.328059 5.669025 19 C 6.519918 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605200 21 C 5.809640 3.367907 5.782828 4.225857 1.342880 22 C 1.716806 5.992031 10.115680 5.054760 5.811234 23 C 7.466651 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622748 11.090074 5.126005 6.663008 25 C 7.005420 4.981731 6.184921 4.081596 2.085482 26 C 4.705203 8.715027 12.394941 6.497355 7.808620 27 C 4.970296 8.032271 11.015265 4.836767 6.740849 28 C 6.079880 9.987002 13.495268 7.421597 8.845361 29 C 6.288639 9.395389 12.235312 6.015402 7.915659 30 C 6.759823 10.292423 13.422923 7.214648 8.892857 31 C 8.194242 11.690385 14.688102 8.451431 10.151108 32 H 2.793712 2.403866 6.051808 3.302107 4.047823 33 H 3.273673 3.865686 7.412432 2.531469 2.079010 34 H 3.199759 2.277827 6.434236 3.347908 2.061010 35 H 4.393193 4.995815 6.931916 2.490732 5.181116 36 H 4.824827 4.002490 5.448205 3.092617 5.134732 37 H 3.899066 4.710862 7.070241 3.825008 5.915945 38 H 5.158962 4.537575 6.337807 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922841 40 H 6.935432 2.581013 2.606578 5.831134 4.981812 41 H 8.315990 5.190557 2.588100 4.773247 5.439614 42 H 5.661336 2.944488 5.835793 4.871666 2.129410 43 H 2.453882 6.796441 11.073653 6.086765 6.607567 44 H 7.963896 5.981787 6.604995 4.685675 3.126034 45 H 4.432968 8.691973 12.632994 6.992761 8.047788 46 H 4.894650 7.403085 10.085793 3.900422 6.063329 47 H 6.784592 10.851981 14.493275 8.464251 9.762404 48 H 7.113972 9.871680 12.354609 6.178087 8.226020 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902686 12.985829 0.000000 10 C 3.205334 2.970249 4.412356 10.351132 0.000000 11 C 2.485347 4.469583 5.834881 10.037403 1.556069 12 C 3.566372 2.425563 3.601387 10.410775 1.547609 13 C 4.643621 3.297739 4.153446 11.780603 1.531774 14 C 2.987989 5.397710 6.898513 10.049439 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078385 4.235189 12.891533 2.562597 17 C 5.449508 3.635232 4.542420 12.150153 2.549900 18 C 1.380016 6.078978 7.825432 6.863330 4.397177 19 C 6.835043 4.972004 4.698910 14.184702 3.855128 20 C 6.786621 4.604024 4.979359 13.503170 3.841003 21 C 6.079024 2.198654 1.320684 12.456331 3.526878 22 C 2.314560 6.480226 7.924108 7.766402 4.755468 23 C 7.359869 5.167331 5.032507 14.436648 4.321898 24 C 2.458056 6.843443 8.752886 5.388561 5.513378 25 C 6.515965 1.322263 1.354851 12.049968 4.072485 26 C 3.737738 8.043858 9.864842 4.831551 6.804803 27 C 2.835349 6.651565 8.744730 4.834892 5.564803 28 C 4.874564 8.926801 10.836643 3.508616 7.905929 29 C 4.219617 7.691445 9.824765 3.511104 6.863620 30 C 5.067176 8.769296 10.818388 2.596150 7.931468 31 C 6.471570 9.923998 11.998205 1.157623 9.260207 32 H 3.327837 4.937880 5.917104 10.937141 2.141790 33 H 3.002258 2.717934 4.206456 9.429674 2.157013 34 H 3.964617 3.301471 3.915742 11.013558 2.200144 35 H 2.736642 5.324762 7.090371 9.246026 2.805020 36 H 4.026038 5.483472 6.792503 11.004287 2.764261 37 H 3.218076 6.405813 7.851955 10.085262 3.493645 38 H 3.784053 2.055597 4.157048 9.697105 1.936053 39 H 5.210007 3.597032 4.929377 11.436021 2.718803 40 H 7.577494 5.771736 5.173991 15.033768 4.716347 41 H 7.525435 5.224025 5.630718 13.908292 4.716928 42 H 6.375714 3.225888 2.152638 13.013027 3.915701 43 H 3.356719 7.309257 8.648355 7.730722 5.766030 44 H 7.252699 2.101676 2.149233 12.298728 4.911054 45 H 4.091020 8.444849 10.107110 5.636526 7.095212 46 H 2.457843 5.881203 8.038401 5.657044 4.773994 47 H 5.840956 9.887256 11.734366 3.484613 8.890321 48 H 4.855249 7.832858 10.030370 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488807 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669231 4.397534 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878713 5.823145 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798986 2.529501 3.432443 6.006832 5.383482 22 C 3.914183 4.486467 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177277 6.507902 24 C 4.935173 5.536401 7.009761 5.305167 3.583004 25 C 5.598201 3.471374 4.013400 6.513570 6.174338 26 C 6.157032 6.686692 8.308603 6.563294 4.720352 27 C 5.212393 5.775194 7.007559 5.349938 4.119446 28 C 7.349309 7.819769 9.410529 7.634248 5.969767 29 C 6.575061 7.053774 8.279941 6.615473 5.505195 30 C 7.528947 7.979812 9.398253 7.657094 6.297704 31 C 8.912520 9.315687 10.705812 8.968464 7.718096 32 H 1.095536 2.816882 2.633993 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898701 4.205175 3.013706 35 H 2.156734 4.157005 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440770 2.697632 3.754804 3.745021 39 H 3.719524 3.919079 2.131040 3.554160 4.901274 40 H 5.164354 5.043937 3.425743 5.676775 6.473865 41 H 5.594658 5.741794 3.423487 5.334123 6.994421 42 H 4.941538 2.862908 3.749449 6.235346 5.514703 43 H 4.949763 5.344545 7.149275 5.826937 3.494838 44 H 6.458263 4.454275 4.801496 7.240111 7.034434 45 H 6.335083 6.866059 8.578389 6.859831 4.841215 46 H 4.560337 5.158786 6.151002 4.602052 3.712585 47 H 8.289508 8.732527 10.400812 8.605166 6.867502 48 H 7.044922 7.487008 8.529241 6.954258 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394154 4.197556 6.839898 4.125319 4.818350 22 C 6.637261 7.242008 1.368108 7.991675 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742087 1.474970 9.246085 9.113561 25 C 4.527232 4.172307 7.361973 5.128011 4.806485 26 C 9.113408 9.103345 2.508847 10.476021 10.470327 27 C 8.079065 7.506719 2.481873 9.378410 8.881031 28 C 10.306388 10.094896 3.779219 11.661058 11.474069 29 C 9.400934 8.676617 3.761310 10.682297 10.038913 30 C 10.435762 9.905004 4.267204 11.755366 11.279618 31 C 11.788896 11.129900 5.705713 13.093352 12.493636 32 H 2.764008 3.827944 4.316423 3.978456 4.790762 33 H 4.121786 4.472362 3.626688 5.449166 5.724481 34 H 2.942638 4.214238 4.642647 4.232651 5.214965 35 H 4.577622 3.786321 4.055879 5.598617 4.952845 36 H 3.417944 2.943275 5.331434 4.193475 3.797784 37 H 4.595757 4.579260 4.296010 5.552198 5.533388 38 H 3.969433 2.874384 4.901448 5.023340 4.187875 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323633 4.699982 7.061408 3.989004 5.211842 43 H 7.551032 8.276481 2.211949 8.896376 9.535873 44 H 5.402232 4.693554 8.106448 5.875237 5.211909 45 H 9.239825 9.497025 2.735935 10.604709 10.837896 46 H 7.305295 6.537643 2.666694 8.560528 7.901781 47 H 11.245066 11.130000 4.657202 12.608263 12.507581 48 H 9.738720 8.758989 4.631820 10.965080 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811453 0.000000 23 C 4.763836 8.815016 0.000000 24 C 7.894104 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228542 8.128337 0.000000 26 C 8.980132 3.028773 11.066725 1.400548 9.295093 27 C 8.047127 3.765215 9.704328 1.400289 7.931172 28 C 10.048190 4.410190 12.167560 2.421230 10.159207 29 C 9.221500 4.947468 10.938255 2.420434 8.923958 30 C 10.157349 5.207352 12.109941 2.792413 9.990677 31 C 11.415366 6.621859 13.386672 4.230940 11.103758 32 H 4.775935 4.234028 4.824289 5.696454 5.927205 33 H 3.249917 3.800404 6.104908 4.647123 3.886485 34 H 2.646206 4.410908 5.194181 5.927468 4.133393 35 H 6.317098 4.857265 5.723631 4.842777 6.503506 36 H 5.993535 5.800002 4.322660 6.365259 6.457585 37 H 6.880155 4.686019 5.939096 5.334313 7.534549 38 H 3.771891 5.611245 5.075621 5.596459 3.255604 39 H 4.695334 7.212741 3.374477 7.350502 4.263926 40 H 4.572068 8.505811 2.162048 9.972981 5.820632 41 H 5.659567 9.383926 2.139944 9.782489 5.328585 42 H 1.081186 6.830498 4.884065 8.231103 3.149098 43 H 7.528479 1.079716 9.783718 2.942528 8.467950 44 H 3.131976 8.537502 5.763334 8.743887 1.080287 45 H 9.133826 2.734617 11.312910 2.160692 9.671355 46 H 7.397580 4.023472 8.789958 2.144554 7.166088 47 H 10.926261 5.077215 13.163931 3.406425 11.098922 48 H 9.545799 5.889414 11.089649 3.405707 9.021095 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143351 8.076545 7.522088 8.388422 33 H 5.755069 4.908988 6.846543 6.150362 7.016355 34 H 6.962559 6.385363 8.189930 7.704139 8.516607 35 H 6.162557 4.636110 7.099717 5.818031 6.952364 36 H 7.643240 6.328630 8.696041 7.561449 8.660592 37 H 6.466066 5.532123 7.557643 6.772075 7.691286 38 H 6.936990 5.226506 7.792183 6.311368 7.520281 39 H 8.741371 6.936241 9.624969 8.014144 9.302234 40 H 11.144694 10.212319 12.378219 11.543042 12.560932 41 H 11.163372 9.420710 12.093970 10.500030 11.792791 42 H 9.247476 8.547069 10.396212 9.777034 10.636736 43 H 2.923157 4.302693 4.254192 5.302102 5.282165 44 H 9.916605 8.402474 10.679099 9.284994 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339929 3.341165 0.000000 34 H 9.893799 2.573861 1.783483 0.000000 35 H 8.200744 3.061796 4.238093 4.687726 0.000000 36 H 9.943487 2.509400 4.736686 4.532747 1.778524 37 H 9.003752 2.491902 4.900987 4.835082 1.775137 38 H 8.697808 4.037876 2.548372 3.499530 3.434280 39 H 10.458427 4.277051 4.511723 4.671528 3.439442 40 H 13.925415 4.518387 6.127529 4.698697 6.488551 41 H 12.943042 5.762696 6.580689 6.223676 5.501804 42 H 11.942059 4.683700 3.643017 2.539146 6.703810 43 H 6.625247 5.171891 4.617356 5.172908 5.919776 44 H 11.413945 6.866887 4.775141 5.184956 7.118375 45 H 4.588771 6.832741 5.972506 6.974440 6.619804 46 H 4.605526 5.574614 4.396586 5.879906 3.792301 47 H 2.671225 8.955802 7.747506 9.034583 8.115528 48 H 2.672553 8.056065 6.631166 8.241814 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791467 0.000000 39 H 3.052549 4.605693 2.415217 0.000000 40 H 5.022564 6.229371 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751087 2.506494 4.295010 42 H 6.219104 6.998017 4.581574 5.354617 4.198473 43 H 6.846023 5.664851 6.588523 8.267684 9.343643 44 H 7.141374 8.294926 3.774561 4.628925 6.596029 45 H 7.947493 6.666688 7.464462 9.246998 11.185462 46 H 5.505033 4.936384 4.298991 5.911030 9.446102 47 H 9.679170 8.465160 8.829152 10.685878 13.288418 48 H 7.813038 7.194293 6.398702 7.991241 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138540 0.000000 43 H 10.425420 7.478794 0.000000 44 H 5.536342 4.164859 9.324055 0.000000 45 H 11.601785 9.278629 2.277370 10.372191 0.000000 46 H 8.396530 7.964859 4.766836 7.606822 4.292403 47 H 13.148093 11.227637 4.714405 11.628767 2.464818 48 H 10.444476 10.192788 6.321576 9.266640 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959333956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3394 3210. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000058 -0.000002987 -0.000001627 2 9 -0.000000024 -0.000002276 -0.000001112 3 9 0.000000186 0.000001169 -0.000001362 4 8 0.000000052 0.000001340 0.000000403 5 7 -0.000000383 -0.000000981 0.000002231 6 7 -0.000000062 -0.000000152 -0.000001025 7 7 -0.000000221 0.000000185 0.000003042 8 7 -0.000000268 -0.000001218 0.000004067 9 7 0.000000016 0.000002563 0.000001540 10 6 0.000000061 0.000000058 -0.000000236 11 6 0.000000143 -0.000000474 -0.000001683 12 6 -0.000000142 -0.000001280 0.000001013 13 6 0.000000145 0.000000345 -0.000000422 14 6 0.000000251 0.000000993 -0.000002778 15 6 0.000000117 -0.000000982 -0.000001438 16 6 -0.000000065 -0.000000852 -0.000000847 17 6 0.000000080 0.000001794 -0.000000456 18 6 -0.000000033 -0.000001043 -0.000000928 19 6 0.000000034 -0.000000585 -0.000001285 20 6 0.000000109 0.000002095 -0.000000646 21 6 -0.000000257 -0.000001849 0.000002897 22 6 -0.000000077 -0.000002635 -0.000001005 23 6 0.000000077 0.000000883 -0.000001068 24 6 0.000000057 -0.000000312 -0.000000258 25 6 -0.000000111 0.000000098 0.000004001 26 6 0.000000006 -0.000001034 -0.000000278 27 6 0.000000058 0.000001186 0.000000121 28 6 -0.000000010 -0.000000285 0.000000030 29 6 0.000000203 0.000001966 0.000000693 30 6 0.000000055 0.000001208 0.000000579 31 6 -0.000000113 0.000001898 0.000001210 32 1 0.000000047 -0.000001332 -0.000002237 33 1 -0.000000133 -0.000001302 0.000001423 34 1 -0.000000158 -0.000002433 0.000000506 35 1 0.000000206 0.000001878 -0.000002239 36 1 0.000000240 0.000001435 -0.000003000 37 1 0.000000258 0.000000667 -0.000003859 38 1 -0.000000040 0.000001453 0.000001471 39 1 0.000000139 0.000002725 -0.000000021 40 1 0.000000034 -0.000001523 -0.000001599 41 1 0.000000200 0.000003244 -0.000000529 42 1 -0.000000240 -0.000002914 0.000002177 43 1 -0.000000074 -0.000003518 -0.000001002 44 1 -0.000000261 0.000001012 0.000004918 45 1 -0.000000074 -0.000002201 -0.000000812 46 1 0.000000041 0.000001783 0.000000219 47 1 -0.000000070 -0.000000905 0.000000094 48 1 0.000000060 0.000003095 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000052 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= -5.28D-11 DEPred=-8.59D-12 R= 6.14D+00 Trust test= 6.14D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00219 0.00322 0.00408 0.00645 0.00782 Eigenvalues --- 0.00913 0.01145 0.01358 0.01495 0.01514 Eigenvalues --- 0.01730 0.01842 0.01944 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02242 Eigenvalues --- 0.02274 0.02281 0.02284 0.02326 0.02483 Eigenvalues --- 0.02512 0.02669 0.02837 0.03378 0.04050 Eigenvalues --- 0.04667 0.04891 0.05269 0.05522 0.05588 Eigenvalues --- 0.05652 0.05834 0.05975 0.06680 0.06822 Eigenvalues --- 0.07522 0.08367 0.08407 0.09318 0.12673 Eigenvalues --- 0.14730 0.15545 0.15941 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16009 0.16012 Eigenvalues --- 0.16065 0.16095 0.16262 0.16637 0.17224 Eigenvalues --- 0.17707 0.19826 0.21138 0.21974 0.22312 Eigenvalues --- 0.22635 0.23127 0.23507 0.24079 0.24156 Eigenvalues --- 0.24411 0.24765 0.24932 0.25019 0.25123 Eigenvalues --- 0.25833 0.25910 0.26124 0.26482 0.27843 Eigenvalues --- 0.28712 0.28976 0.29446 0.30412 0.31674 Eigenvalues --- 0.32713 0.33447 0.34141 0.34391 0.34540 Eigenvalues --- 0.34550 0.34581 0.34741 0.35049 0.35253 Eigenvalues --- 0.35464 0.35485 0.35554 0.35624 0.35640 Eigenvalues --- 0.35714 0.35924 0.35984 0.36135 0.36360 Eigenvalues --- 0.37581 0.40013 0.41413 0.42158 0.42839 Eigenvalues --- 0.43198 0.44063 0.44814 0.45855 0.46639 Eigenvalues --- 0.46670 0.46882 0.47521 0.47559 0.47869 Eigenvalues --- 0.48192 0.49668 0.50145 0.51763 0.52772 Eigenvalues --- 0.53066 0.53886 0.56205 0.56853 0.61594 Eigenvalues --- 0.64640 0.70680 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.98234379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18547594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53767 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 0.00000 -0.00006 -0.00006 -2.95251 D90 0.18957 -0.00000 0.00000 -0.00006 -0.00006 0.18951 D91 0.19922 -0.00000 0.00000 -0.00006 -0.00006 0.19916 D92 -2.94194 -0.00000 0.00000 -0.00006 -0.00006 -2.94200 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00001 -0.00001 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.225162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742417 -1.575302 2.611101 2 9 0 -3.549008 -0.892829 1.752684 3 9 0 -6.948413 -0.977037 -1.461313 4 8 0 -0.786730 0.285423 -1.240546 5 7 0 -2.176569 2.001758 0.771946 6 7 0 1.562163 -1.048762 0.241940 7 7 0 -1.970197 2.735653 -0.340517 8 7 0 -3.793210 3.475045 0.761732 9 7 0 8.674539 0.822558 -1.718232 10 6 0 -1.503635 -0.190094 -0.129159 11 6 0 -0.871359 -1.552366 0.278014 12 6 0 -1.367113 0.826943 1.029327 13 6 0 -2.977653 -0.400929 -0.488539 14 6 0 -0.777683 -2.496312 -0.923319 15 6 0 0.491056 -1.368101 0.894997 16 6 0 -3.933643 -0.747351 0.463658 17 6 0 -3.427267 -0.257167 -1.801624 18 6 0 2.658339 -0.942794 1.073573 19 6 0 -5.271763 -0.946251 0.173254 20 6 0 -4.761819 -0.448907 -2.146724 21 6 0 -3.273776 2.445902 1.406138 22 6 0 2.401158 -1.189181 2.394509 23 6 0 -5.660476 -0.789928 -1.148802 24 6 0 3.961475 -0.574990 0.488684 25 6 0 -2.963017 3.608065 -0.300674 26 6 0 5.147285 -0.667873 1.228117 27 6 0 4.015779 -0.122151 -0.835250 28 6 0 6.361357 -0.307393 0.665628 29 6 0 5.226188 0.239250 -1.407633 30 6 0 6.402982 0.149098 -0.656877 31 6 0 7.661385 0.522246 -1.245556 32 1 0 -1.530179 -1.985201 1.038810 33 1 0 -0.318851 1.128046 1.100270 34 1 0 -1.690828 0.404710 1.980769 35 1 0 -0.106673 -2.071764 -1.670570 36 1 0 -1.762969 -2.646171 -1.370759 37 1 0 -0.385889 -3.465416 -0.607139 38 1 0 -1.007187 1.226941 -1.351391 39 1 0 -2.700802 0.003003 -2.562551 40 1 0 -5.980660 -1.210165 0.947703 41 1 0 -5.109353 -0.338290 -3.166635 42 1 0 -3.640966 1.995488 2.317874 43 1 0 3.078615 -1.157064 3.234632 44 1 0 -3.084633 4.365047 -1.061731 45 1 0 5.127612 -1.037373 2.247922 46 1 0 3.095208 -0.057338 -1.403599 47 1 0 7.278726 -0.382154 1.238610 48 1 0 5.267633 0.592292 -2.431975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542661 4.240033 6.293558 0.000000 5 N 4.969741 3.350234 6.052368 2.987907 0.000000 6 N 2.561670 5.332048 8.679638 3.081414 4.854349 7 N 5.886820 4.476608 6.310538 2.866056 1.348616 8 N 7.035487 4.485526 5.892221 4.818893 2.187283 9 N 9.349407 12.822048 15.728355 9.488536 11.195448 10 C 3.804284 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127210 6.347192 2.385510 3.818291 12 C 3.566918 2.870806 6.372483 2.404665 1.449709 13 C 4.982553 2.364634 4.128574 2.415933 2.829039 14 C 3.956145 4.172816 6.377738 2.799779 5.006340 15 C 1.746747 4.157359 7.813503 2.987879 4.299688 16 C 5.211770 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612754 3.610054 2.753479 3.645580 18 C 2.536694 6.244586 9.935618 4.328067 5.669013 19 C 6.519905 2.337806 2.341775 4.861211 4.316181 20 C 7.362219 4.107719 2.351574 4.142671 4.605205 21 C 5.809632 3.367933 5.782884 4.225874 1.342880 22 C 1.716806 5.992015 10.115673 5.054772 5.811230 23 C 7.466641 3.589917 1.338452 4.991813 4.860082 24 C 3.983417 7.622734 11.090076 5.126012 6.662992 25 C 7.005423 4.981737 6.184951 4.081609 2.085482 26 C 4.705202 8.715004 12.394939 6.497354 7.808576 27 C 4.970299 8.032269 11.015275 4.836783 6.740864 28 C 6.079880 9.986980 13.495269 7.421596 8.845319 29 C 6.288642 9.395386 12.235323 6.015416 7.915669 30 C 6.759825 10.292411 13.422930 7.214653 8.892839 31 C 8.194244 11.690373 14.688111 8.451436 10.151090 32 H 2.793708 2.403865 6.051799 3.302107 4.047824 33 H 3.273681 3.865682 7.412433 2.531471 2.079011 34 H 3.199757 2.277820 6.434233 3.347908 2.061009 35 H 4.393191 4.995821 6.931927 2.490728 5.181114 36 H 4.824824 4.002504 5.448213 3.092610 5.134734 37 H 3.899061 4.710870 7.070244 3.825005 5.915945 38 H 5.158974 4.537572 6.337805 0.973316 2.544869 39 H 6.411979 4.488120 4.496154 2.343316 3.922845 40 H 6.935415 2.581012 2.606579 5.831134 4.981811 41 H 8.315987 5.190557 2.588100 4.773248 5.439620 42 H 5.661322 2.944532 5.835868 4.871687 2.129410 43 H 2.453882 6.796425 11.073644 6.086780 6.607567 44 H 7.963903 5.981792 6.605022 4.685687 3.126034 45 H 4.432967 8.691944 12.632989 6.992756 8.047725 46 H 4.894655 7.403093 10.085807 3.900451 6.063375 47 H 6.784590 10.851954 14.493272 8.464246 9.762347 48 H 7.113976 9.871683 12.354625 6.178106 8.226048 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902680 12.985787 0.000000 10 C 3.205331 2.970244 4.412379 10.351128 0.000000 11 C 2.485347 4.469579 5.834900 10.037402 1.556069 12 C 3.566358 2.425563 3.601389 10.410758 1.547609 13 C 4.643621 3.297730 4.153491 11.780604 1.531774 14 C 2.987994 5.397703 6.898543 10.049442 2.544865 15 C 1.294500 4.942171 6.467516 8.865514 2.532862 16 C 5.508529 4.078374 4.235233 12.891529 2.562597 17 C 5.449513 3.635225 4.542479 12.150163 2.549901 18 C 1.380016 6.078977 7.825409 6.863330 4.397176 19 C 6.835040 4.971994 4.698966 14.184701 3.855128 20 C 6.786626 4.604016 4.979430 13.503183 3.841004 21 C 6.079009 2.198654 1.320684 12.456290 3.526899 22 C 2.314559 6.480234 7.924088 7.766404 4.755470 23 C 7.359870 5.167321 5.032575 14.436655 4.321897 24 C 2.458056 6.843439 8.752856 5.388561 5.513375 25 C 6.515959 1.322264 1.354851 12.049947 4.072496 26 C 3.737743 8.043827 9.864772 4.831550 6.804793 27 C 2.835344 6.651594 8.744740 4.834892 5.564810 28 C 4.874567 8.926771 10.836573 3.508616 7.905919 29 C 4.219614 7.691470 9.824767 3.511103 6.863625 30 C 5.067176 8.769292 10.818351 2.596150 7.931465 31 C 6.471570 9.923993 11.998166 1.157623 9.260204 32 H 3.327837 4.937876 5.917125 10.937141 2.141790 33 H 3.002239 2.717942 4.206445 9.429652 2.157013 34 H 3.964601 3.301470 3.915740 11.013539 2.200143 35 H 2.736648 5.324755 7.090397 9.246030 2.805019 36 H 4.026042 5.483463 6.792546 11.004290 2.764260 37 H 3.218083 6.405808 7.851983 10.085267 3.493645 38 H 3.784057 2.055594 4.157065 9.697108 1.936053 39 H 5.210014 3.597026 4.929431 11.436036 2.718803 40 H 7.577489 5.771725 5.174042 15.033763 4.716346 41 H 7.525442 5.224018 5.630792 13.908311 4.716929 42 H 6.375697 3.225888 2.152637 13.012977 3.915727 43 H 3.356719 7.309271 8.648333 7.730726 5.766034 44 H 7.252696 2.101676 2.149233 12.298713 4.911064 45 H 4.091029 8.444798 10.107014 5.636525 7.095198 46 H 2.457834 5.881264 8.038451 5.657044 4.774011 47 H 5.840960 9.887210 11.734273 3.484615 8.890307 48 H 4.855243 7.832903 10.030399 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171766 3.063569 1.393056 3.865573 4.488803 17 C 3.540494 3.665216 1.395354 3.578475 4.884587 18 C 3.669232 4.397521 5.873518 4.266994 2.215827 19 C 4.443187 4.373027 2.449141 4.878721 5.823140 20 C 4.715151 4.820697 2.436211 4.643482 6.139192 21 C 4.799002 2.529502 3.432483 6.006857 5.383479 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054974 5.078532 2.790127 5.177283 6.507899 24 C 4.935173 5.536385 7.009761 5.305172 3.583005 25 C 5.598211 3.471376 4.013420 6.513584 6.174340 26 C 6.157037 6.686656 8.308597 6.563315 4.720355 27 C 5.212388 5.775201 7.007568 5.349923 4.119443 28 C 7.349312 7.819734 9.410524 7.634266 5.969769 29 C 6.575057 7.053777 8.279949 6.615461 5.505193 30 C 7.528947 7.979796 9.398254 7.657098 6.297704 31 C 8.912520 9.315671 10.705814 8.968467 7.718096 32 H 1.095536 2.816883 2.633988 2.162737 2.118227 33 H 2.857618 1.092955 3.454172 4.176291 2.632269 34 H 2.720487 1.090097 2.898699 4.205174 3.013698 35 H 2.156733 4.157000 3.525820 1.090357 2.726638 36 H 2.170214 4.240240 2.700903 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754800 3.745028 39 H 3.719522 3.919081 2.131040 3.554159 4.901278 40 H 5.164353 5.043935 3.425742 5.676783 6.473858 41 H 5.594656 5.741796 3.423487 5.334125 6.994423 42 H 4.941560 2.862910 3.749500 6.235381 5.514700 43 H 4.949763 5.344544 7.149275 5.826936 3.494838 44 H 6.458272 4.454277 4.801512 7.240126 7.034438 45 H 6.335093 6.866010 8.578379 6.859867 4.841222 46 H 4.560328 5.158817 6.151018 4.602016 3.712580 47 H 8.289513 8.732482 10.400803 8.605192 6.867505 48 H 7.044915 7.487024 8.529254 6.954233 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623022 6.765459 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754821 1.391721 8.103886 2.426868 0.000000 21 C 3.394195 4.197604 6.839872 4.125368 4.818404 22 C 6.637251 7.242011 1.368109 7.991665 8.513462 23 C 2.363005 2.386888 8.611911 1.386855 1.385542 24 C 7.897039 7.742094 1.474970 9.246081 9.113568 25 C 4.527247 4.172337 7.361964 5.128032 4.806518 26 C 9.113395 9.103348 2.508848 10.476010 10.470331 27 C 8.079068 7.506732 2.481874 9.378414 8.881044 28 C 10.306376 10.094900 3.779219 11.661049 11.474075 29 C 9.400937 8.676631 3.761311 10.682303 10.038928 30 C 10.435758 9.905014 4.267205 11.755365 11.279629 31 C 11.788892 11.129910 5.705714 13.093351 12.493648 32 H 2.764003 3.827938 4.316422 3.978449 4.790754 33 H 4.121785 4.472365 3.626672 5.449166 5.724484 34 H 2.942633 4.214237 4.642631 4.232647 5.214963 35 H 4.577630 3.786328 4.055883 5.598627 4.952854 36 H 3.417957 2.943276 5.331437 4.193488 3.797787 37 H 4.595764 4.579261 4.296014 5.552204 5.533390 38 H 3.969430 2.874382 4.901456 5.023337 4.187873 39 H 3.352741 1.083720 6.544946 3.872409 2.150564 40 H 2.153781 3.871282 8.644052 1.082569 3.411827 41 H 3.837793 2.167775 8.870278 3.398654 1.083160 42 H 3.323693 4.700041 7.061376 3.989075 5.211910 43 H 7.551022 8.276484 2.211950 8.896364 9.535873 44 H 5.402244 4.693581 8.106443 5.875254 5.211940 45 H 9.239808 9.497025 2.735936 10.604695 10.837898 46 H 7.305307 6.537663 2.666696 8.560540 7.901800 47 H 11.245050 11.130001 4.657202 12.608250 12.507584 48 H 9.738728 8.759007 4.631821 10.965090 10.087387 21 22 23 24 25 21 C 0.000000 22 C 6.811431 0.000000 23 C 4.763891 8.815011 0.000000 24 C 7.894072 2.538501 9.762659 0.000000 25 C 2.088157 7.684527 5.228570 8.128322 0.000000 26 C 8.980064 3.028769 11.066722 1.400548 9.295044 27 C 8.047131 3.765222 9.704337 1.400290 7.931196 28 C 10.048123 4.410188 12.167558 2.421229 10.159158 29 C 9.221497 4.947473 10.938265 2.420435 8.923975 30 C 10.157312 5.207355 12.109946 2.792413 9.990659 31 C 11.415327 6.621861 13.386678 4.230940 11.103738 32 H 4.775954 4.234026 4.824281 5.696454 5.927214 33 H 3.249905 3.800401 6.104909 4.647103 3.886483 34 H 2.646203 4.410898 5.194178 5.927450 4.133391 35 H 6.317118 4.857266 5.723642 4.842782 6.503520 36 H 5.993572 5.800002 4.322669 6.365263 6.457605 37 H 6.880179 4.686018 5.939100 5.334319 7.534563 38 H 3.771905 5.611259 5.075619 5.596466 3.255615 39 H 4.695376 7.212749 3.374477 7.350513 4.263955 40 H 4.572112 8.505796 2.162048 9.972973 5.820649 41 H 5.659622 9.383929 2.139944 9.782500 5.328621 42 H 1.081186 6.830465 4.884138 8.231063 3.149097 43 H 7.528455 1.079716 9.783711 2.942531 8.467949 44 H 3.131976 8.537503 5.763359 8.743877 1.080287 45 H 9.133735 2.734608 11.312904 2.160692 9.671282 46 H 7.397621 4.023481 8.789973 2.144555 7.166150 47 H 10.926174 5.077210 13.163927 3.406425 11.098853 48 H 9.545819 5.889420 11.089664 3.405707 9.021138 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438527 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755025 4.908996 6.846501 6.150365 7.016334 34 H 6.962521 6.385366 8.189894 7.704138 8.516588 35 H 6.162579 4.636093 7.099736 5.818018 6.952368 36 H 7.643261 6.328616 8.696059 7.561437 8.660596 37 H 6.466098 5.532100 7.557670 6.772056 7.691291 38 H 6.936981 5.226531 7.792174 6.311390 7.520286 39 H 8.741379 6.936259 9.624979 8.014163 9.302249 40 H 11.144679 10.212320 12.378205 11.543043 12.560926 41 H 11.163382 9.420727 12.093981 10.500049 11.792807 42 H 9.247400 8.547065 10.396136 9.777023 10.636691 43 H 2.923150 4.302704 4.254188 5.302112 5.282170 44 H 9.916560 8.402505 10.679054 9.285019 10.390042 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392595 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151069 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339908 3.341167 0.000000 34 H 9.893780 2.573863 1.783483 0.000000 35 H 8.200748 3.061797 4.238084 4.687723 0.000000 36 H 9.943490 2.509401 4.736684 4.532749 1.778524 37 H 9.003758 2.491903 4.900983 4.835081 1.775137 38 H 8.697812 4.037875 2.548378 3.499531 3.434276 39 H 10.458442 4.277045 4.511726 4.671528 3.439446 40 H 13.925410 4.518381 6.127527 4.698692 6.488561 41 H 12.943061 5.762688 6.580693 6.223675 5.501813 42 H 11.942011 4.683728 3.643001 2.539144 6.703838 43 H 6.625251 5.171888 4.617359 5.172901 5.919776 44 H 11.413931 6.866895 4.775141 5.184955 7.118389 45 H 4.588770 6.832752 5.972445 6.974388 6.619840 46 H 4.605526 5.574605 4.396623 5.879930 3.792260 47 H 2.671226 8.955807 7.747452 9.034537 8.115555 48 H 2.672554 8.056057 6.631183 8.241825 6.046495 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791464 0.000000 39 H 3.052543 4.605691 2.415215 0.000000 40 H 5.022578 6.229378 5.996729 4.954910 0.000000 41 H 4.444071 6.216192 4.751087 2.506495 4.295011 42 H 6.219154 6.998049 4.581589 5.354666 4.198541 43 H 6.846021 5.664847 6.588540 8.267693 9.343625 44 H 7.141391 8.294939 3.774572 4.628954 6.596043 45 H 7.947527 6.666743 7.464444 9.247004 11.185442 46 H 5.505000 4.936333 4.299040 5.911053 9.446111 47 H 9.679196 8.465201 8.829136 10.685886 13.288399 48 H 7.813014 7.194257 6.398734 7.991262 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138608 0.000000 43 H 10.425422 7.478756 0.000000 44 H 5.536378 4.164858 9.324059 0.000000 45 H 11.601792 9.278528 2.277347 10.372121 0.000000 46 H 8.396550 7.964891 4.766850 7.606892 4.292404 47 H 13.148103 11.227540 4.714395 11.628701 2.464816 48 H 10.444498 10.192799 6.321589 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890444 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949069954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1344 234. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003048 -0.000001549 2 9 -0.000000110 -0.000002270 -0.000001181 3 9 0.000000136 0.000001189 -0.000001333 4 8 0.000000051 0.000001452 0.000000570 5 7 0.000000537 -0.000001073 0.000002555 6 7 0.000000393 -0.000000150 -0.000001455 7 7 -0.000000449 0.000000558 0.000003378 8 7 -0.000000635 -0.000001174 0.000003673 9 7 0.000000405 0.000002658 0.000001395 10 6 -0.000000154 0.000000031 -0.000000336 11 6 0.000000098 -0.000000512 -0.000001694 12 6 -0.000000388 -0.000001353 0.000000970 13 6 0.000000155 0.000000389 -0.000000426 14 6 0.000000326 0.000001165 -0.000002660 15 6 -0.000000589 -0.000001062 -0.000001287 16 6 -0.000000074 -0.000000871 -0.000001173 17 6 0.000000162 0.000001747 0.000000018 18 6 0.000000290 -0.000001154 -0.000000595 19 6 0.000000360 -0.000000555 -0.000000944 20 6 0.000000184 0.000002099 -0.000000537 21 6 -0.000000500 -0.000001866 0.000002948 22 6 -0.000000247 -0.000002394 -0.000001258 23 6 0.000000001 0.000000861 -0.000001436 24 6 -0.000000231 -0.000000231 -0.000000582 25 6 -0.000000058 0.000000258 0.000003661 26 6 -0.000000357 -0.000001190 -0.000000216 27 6 0.000000046 0.000001020 0.000000710 28 6 0.000000561 -0.000000151 -0.000000194 29 6 0.000000016 0.000002086 0.000000506 30 6 0.000000027 0.000001058 0.000000954 31 6 -0.000000400 0.000001843 0.000001263 32 1 0.000000133 -0.000001355 -0.000002349 33 1 -0.000000262 -0.000001331 0.000001351 34 1 -0.000000004 -0.000002370 0.000000419 35 1 0.000000169 0.000001826 -0.000002248 36 1 0.000000239 0.000001467 -0.000003009 37 1 0.000000267 0.000000581 -0.000003823 38 1 -0.000000006 0.000001340 0.000001411 39 1 0.000000052 0.000002674 -0.000000058 40 1 -0.000000091 -0.000001522 -0.000001661 41 1 0.000000171 0.000003236 -0.000000514 42 1 -0.000000147 -0.000003101 0.000002318 43 1 -0.000000231 -0.000003515 -0.000001087 44 1 -0.000000179 0.000000906 0.000004963 45 1 -0.000000075 -0.000002219 -0.000000889 46 1 0.000000050 0.000001825 0.000000280 47 1 -0.000000128 -0.000000914 -0.000000045 48 1 0.000000141 0.000003113 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004963 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000114 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= 6.73D-11 DEPred=-3.23D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00300 0.00326 0.00386 0.00621 0.00781 Eigenvalues --- 0.00899 0.01147 0.01353 0.01495 0.01512 Eigenvalues --- 0.01717 0.01839 0.01943 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02283 0.02324 0.02475 Eigenvalues --- 0.02511 0.02669 0.02838 0.03352 0.04050 Eigenvalues --- 0.04686 0.04901 0.05271 0.05527 0.05589 Eigenvalues --- 0.05652 0.05835 0.05974 0.06601 0.06747 Eigenvalues --- 0.07511 0.08320 0.08404 0.09309 0.12667 Eigenvalues --- 0.14725 0.15507 0.15943 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16012 Eigenvalues --- 0.16064 0.16095 0.16262 0.16672 0.17204 Eigenvalues --- 0.17724 0.19802 0.21146 0.21971 0.22305 Eigenvalues --- 0.22633 0.23090 0.23497 0.24090 0.24132 Eigenvalues --- 0.24458 0.24808 0.24935 0.25023 0.25120 Eigenvalues --- 0.25774 0.25907 0.26154 0.26515 0.27828 Eigenvalues --- 0.28657 0.28971 0.29446 0.30370 0.31675 Eigenvalues --- 0.32713 0.33440 0.34127 0.34397 0.34540 Eigenvalues --- 0.34562 0.34583 0.34766 0.35066 0.35258 Eigenvalues --- 0.35465 0.35484 0.35553 0.35624 0.35631 Eigenvalues --- 0.35711 0.35917 0.35993 0.36143 0.36388 Eigenvalues --- 0.37585 0.39998 0.41434 0.42159 0.42846 Eigenvalues --- 0.43235 0.44041 0.44741 0.45868 0.46611 Eigenvalues --- 0.46668 0.46872 0.47525 0.47559 0.47884 Eigenvalues --- 0.48206 0.49631 0.50142 0.51652 0.52775 Eigenvalues --- 0.53114 0.53876 0.56092 0.56889 0.61615 Eigenvalues --- 0.64667 0.71441 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.31289950D-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= 3.00453656D-03 Quartic linear search produced a step of -0.85258. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53767 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09645 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12457 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 -0.00000 -0.00000 -0.00001 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00002 -0.00000 -0.00002 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-0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.907119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575268 2.611115 2 9 0 -3.549015 -0.892825 1.752686 3 9 0 -6.948403 -0.977037 -1.461327 4 8 0 -0.786723 0.285429 -1.240531 5 7 0 -2.176576 2.001763 0.771953 6 7 0 1.562168 -1.048764 0.241945 7 7 0 -1.970194 2.735662 -0.340506 8 7 0 -3.793254 3.475010 0.761696 9 7 0 8.674543 0.822538 -1.718247 10 6 0 -1.503633 -0.190089 -0.129148 11 6 0 -0.871356 -1.552360 0.278029 12 6 0 -1.367117 0.826951 1.029338 13 6 0 -2.977648 -0.400926 -0.488534 14 6 0 -0.777681 -2.496309 -0.923301 15 6 0 0.491060 -1.368091 0.895008 16 6 0 -3.933643 -0.747349 0.463658 17 6 0 -3.427256 -0.257164 -1.801621 18 6 0 2.658344 -0.942787 1.073575 19 6 0 -5.271762 -0.946250 0.173248 20 6 0 -4.761806 -0.448906 -2.146727 21 6 0 -3.273812 2.445880 1.406116 22 6 0 2.401164 -1.189153 2.394516 23 6 0 -5.660469 -0.789927 -1.148811 24 6 0 3.961480 -0.574991 0.488682 25 6 0 -2.963036 3.608050 -0.300688 26 6 0 5.147298 -0.667923 1.228097 27 6 0 4.015775 -0.122109 -0.835237 28 6 0 6.361370 -0.307447 0.665604 29 6 0 5.226184 0.239288 -1.407624 30 6 0 6.402987 0.149088 -0.656885 31 6 0 7.661389 0.522231 -1.245569 32 1 0 -1.530174 -1.985192 1.038827 33 1 0 -0.318857 1.128058 1.100281 34 1 0 -1.690831 0.404719 1.980780 35 1 0 -0.106673 -2.071764 -1.670554 36 1 0 -1.762968 -2.646170 -1.370739 37 1 0 -0.385887 -3.465411 -0.607118 38 1 0 -1.007180 1.226946 -1.351379 39 1 0 -2.700788 0.003005 -2.562545 40 1 0 -5.980663 -1.210163 0.947693 41 1 0 -5.109335 -0.338289 -3.166640 42 1 0 -3.641012 1.995456 2.317842 43 1 0 3.078622 -1.157020 3.234638 44 1 0 -3.084650 4.365030 -1.061748 45 1 0 5.127629 -1.037461 2.247888 46 1 0 3.095199 -0.057261 -1.403572 47 1 0 7.278745 -0.382246 1.238571 48 1 0 5.267624 0.592363 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542649 4.240033 6.293558 0.000000 5 N 4.969731 3.350234 6.052365 2.987907 0.000000 6 N 2.561670 5.332058 8.679637 3.081411 4.854362 7 N 5.886806 4.476611 6.310542 2.866059 1.348616 8 N 7.035484 4.485499 5.892158 4.818877 2.187283 9 N 9.349405 12.822060 15.728348 9.488533 11.195466 10 C 3.804278 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818291 12 C 3.566908 2.870808 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172811 6.377733 2.799782 5.006340 15 C 1.746748 4.157367 7.813505 2.987873 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610054 2.753478 3.645578 18 C 2.536693 6.244598 9.935618 4.328059 5.669022 19 C 6.519914 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605202 21 C 5.809630 3.367907 5.782838 4.225861 1.342880 22 C 1.716806 5.992027 10.115678 5.054759 5.811228 23 C 7.466648 3.589917 1.338451 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663006 25 C 7.005413 4.981726 6.184922 4.081600 2.085482 26 C 4.705203 8.715023 12.394940 6.497354 7.808612 27 C 4.970296 8.032273 11.015267 4.836770 6.740854 28 C 6.079880 9.986999 13.495268 7.421597 8.845354 29 C 6.288639 9.395390 12.235314 6.015405 7.915664 30 C 6.759823 10.292422 13.422924 7.214649 8.892856 31 C 8.194242 11.690384 14.688104 8.451432 10.151107 32 H 2.793712 2.403868 6.051806 3.302107 4.047823 33 H 3.273668 3.865685 7.412432 2.531467 2.079010 34 H 3.199750 2.277827 6.434238 3.347908 2.061010 35 H 4.393195 4.995817 6.931917 2.490732 5.181116 36 H 4.824829 4.002494 5.448206 3.092616 5.134733 37 H 3.899070 4.710866 7.070241 3.825007 5.915945 38 H 5.158960 4.537573 6.337804 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922845 40 H 6.935428 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773248 5.439617 42 H 5.661324 2.944492 5.835809 4.871671 2.129410 43 H 2.453882 6.796437 11.073650 6.086763 6.607559 44 H 7.963891 5.981782 6.604992 4.685678 3.126034 45 H 4.432968 8.691968 12.632992 6.992759 8.047776 46 H 4.894651 7.403088 10.085795 3.900428 6.063341 47 H 6.784592 10.851977 14.493274 8.464250 9.762394 48 H 7.113973 9.871683 12.354613 6.178092 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611177 10.902690 12.985826 0.000000 10 C 3.205335 2.970247 4.412359 10.351132 0.000000 11 C 2.485347 4.469582 5.834884 10.037403 1.556069 12 C 3.566372 2.425563 3.601387 10.410773 1.547609 13 C 4.643622 3.297735 4.153453 11.780604 1.531774 14 C 2.987988 5.397708 6.898517 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532861 16 C 5.508534 4.078379 4.235192 12.891533 2.562597 17 C 5.449508 3.635230 4.542431 12.150155 2.549900 18 C 1.380016 6.078979 7.825428 6.863330 4.397176 19 C 6.835044 4.971998 4.698915 14.184702 3.855128 20 C 6.786622 4.604021 4.979372 13.503172 3.841003 21 C 6.079024 2.198654 1.320684 12.456326 3.526882 22 C 2.314560 6.480223 7.924098 7.766402 4.755465 23 C 7.359869 5.167326 5.032516 14.436650 4.321898 24 C 2.458056 6.843445 8.752882 5.388561 5.513377 25 C 6.515968 1.322263 1.354851 12.049971 4.072486 26 C 3.737739 8.043855 9.864831 4.831550 6.804801 27 C 2.835348 6.651575 8.744736 4.834892 5.564805 28 C 4.874565 8.926799 10.836633 3.508616 7.905927 29 C 4.219617 7.691455 9.824770 3.511104 6.863622 30 C 5.067176 8.769300 10.818385 2.596150 7.931468 31 C 6.471570 9.924002 11.998203 1.157623 9.260207 32 H 3.327837 4.937879 5.917106 10.937141 2.141790 33 H 3.002257 2.717936 4.206455 9.429670 2.157012 34 H 3.964614 3.301471 3.915742 11.013554 2.200144 35 H 2.736642 5.324761 7.090375 9.246027 2.805020 36 H 4.026038 5.483469 6.792509 11.004287 2.764261 37 H 3.218075 6.405812 7.851959 10.085262 3.493645 38 H 3.784057 2.055598 4.157052 9.697108 1.936053 39 H 5.210007 3.597032 4.929390 11.436024 2.718803 40 H 7.577495 5.771729 5.173993 15.033768 4.716347 41 H 7.525435 5.224023 5.630733 13.908295 4.716928 42 H 6.375712 3.225888 2.152638 13.013019 3.915706 43 H 3.356720 7.309253 8.648342 7.730722 5.766027 44 H 7.252703 2.101676 2.149233 12.298734 4.911055 45 H 4.091021 8.444842 10.107093 5.636526 7.095209 46 H 2.457842 5.881219 8.038414 5.657044 4.773998 47 H 5.840956 9.887251 11.734351 3.484613 8.890318 48 H 4.855248 7.832873 10.030382 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540494 3.665216 1.395354 3.578472 4.884585 18 C 3.669231 4.397530 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820697 2.436212 4.643477 6.139191 21 C 4.798988 2.529501 3.432450 6.006836 5.383481 22 C 3.914182 4.486461 6.153446 4.777198 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598202 3.471375 4.013401 6.513572 6.174338 26 C 6.157032 6.686685 8.308601 6.563298 4.720353 27 C 5.212392 5.775196 7.007561 5.349935 4.119446 28 C 7.349309 7.819762 9.410528 7.634251 5.969768 29 C 6.575061 7.053776 8.279943 6.615471 5.505195 30 C 7.528948 7.979810 9.398253 7.657094 6.297704 31 C 8.912520 9.315685 10.705813 8.968464 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720488 1.090097 2.898702 4.205174 3.013703 35 H 2.156734 4.157004 3.525815 1.090357 2.726638 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901273 40 H 5.164355 5.043937 3.425742 5.676778 6.473864 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941541 2.862908 3.749459 6.235352 5.514701 43 H 4.949763 5.344538 7.149272 5.826939 3.494838 44 H 6.458264 4.454275 4.801495 7.240113 7.034435 45 H 6.335084 6.866049 8.578386 6.859837 4.841216 46 H 4.560336 5.158793 6.151006 4.602045 3.712584 47 H 8.289509 8.732519 10.400810 8.605170 6.867503 48 H 7.044922 7.487013 8.529245 6.954253 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394158 4.197567 6.839892 4.125325 4.818362 22 C 6.637258 7.242006 1.368108 7.991673 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527229 4.172311 7.361972 5.128009 4.806488 26 C 9.113406 9.103345 2.508847 10.476019 10.470327 27 C 8.079066 7.506721 2.481873 9.378411 8.881033 28 C 10.306386 10.094896 3.779219 11.661057 11.474070 29 C 9.400935 8.676619 3.761310 10.682299 10.038916 30 C 10.435762 9.905006 4.267204 11.755366 11.279620 31 C 11.788896 11.129902 5.705713 13.093352 12.493638 32 H 2.764008 3.827943 4.316423 3.978456 4.790760 33 H 4.121786 4.472362 3.626684 5.449166 5.724481 34 H 2.942639 4.214240 4.642642 4.232653 5.214967 35 H 4.577624 3.786320 4.055880 5.598619 4.952845 36 H 3.417947 2.943274 5.331434 4.193478 3.797783 37 H 4.595759 4.579259 4.296011 5.552200 5.533387 38 H 3.969431 2.874381 4.901450 5.023337 4.187873 39 H 3.352741 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323644 4.699996 7.061399 3.989017 5.211858 43 H 7.551028 8.276478 2.211949 8.896372 9.535871 44 H 5.402228 4.693556 8.106449 5.875233 5.211910 45 H 9.239822 9.497023 2.735935 10.604706 10.837896 46 H 7.305299 6.537647 2.666694 8.560531 7.901784 47 H 11.245063 11.129999 4.657202 12.608261 12.507581 48 H 9.738722 8.758993 4.631821 10.965083 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763846 8.815014 0.000000 24 C 7.894099 2.538500 9.762657 0.000000 25 C 2.088158 7.684525 5.228542 8.128337 0.000000 26 C 8.980119 3.028772 11.066724 1.400548 9.295087 27 C 8.047131 3.765216 9.704329 1.400289 7.931182 28 C 10.048179 4.410189 12.167559 2.421230 10.159202 29 C 9.221502 4.947469 10.938257 2.420434 8.923967 30 C 10.157345 5.207352 12.109942 2.792413 9.990679 31 C 11.415362 6.621859 13.386673 4.230939 11.103760 32 H 4.775937 4.234028 4.824288 5.696455 5.927205 33 H 3.249915 3.800398 6.104908 4.647119 3.886485 34 H 2.646205 4.410899 5.194183 5.927463 4.133392 35 H 6.317101 4.857267 5.723633 4.842778 6.503509 36 H 5.993541 5.800003 4.322661 6.365260 6.457587 37 H 6.880159 4.686023 5.939096 5.334314 7.534551 38 H 3.771895 5.611245 5.075618 5.596462 3.255607 39 H 4.695345 7.212740 3.374477 7.350503 4.263932 40 H 4.572073 8.505808 2.162048 9.972981 5.820628 41 H 5.659579 9.383924 2.139944 9.782489 5.328590 42 H 1.081186 6.830484 4.884081 8.231095 3.149098 43 H 7.528465 1.079716 9.783715 2.942528 8.467943 44 H 3.131976 8.537498 5.763332 8.743889 1.080287 45 H 9.133809 2.734615 11.312908 2.160692 9.671344 46 H 7.397591 4.023473 8.789961 2.144554 7.166105 47 H 10.926245 5.077214 13.163930 3.406425 11.098913 48 H 9.545807 5.889414 11.089652 3.405707 9.021110 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755061 4.908990 6.846536 6.150364 7.016352 34 H 6.962550 6.385363 8.189922 7.704139 8.516602 35 H 6.162561 4.636107 7.099720 5.818028 6.952365 36 H 7.643244 6.328627 8.696044 7.561446 8.660593 37 H 6.466072 5.532119 7.557647 6.772071 7.691286 38 H 6.936990 5.226513 7.792183 6.311376 7.520284 39 H 8.741371 6.936244 9.624970 8.014148 9.302236 40 H 11.144692 10.212320 12.378217 11.543043 12.560932 41 H 11.163373 9.420712 12.093971 10.500033 11.792793 42 H 9.247460 8.547069 10.396197 9.777034 10.636728 43 H 2.923156 4.302694 4.254191 5.302103 5.282165 44 H 9.916601 8.402486 10.679096 9.285006 10.390059 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341167 0.000000 34 H 9.893794 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687725 0.000000 36 H 9.943487 2.509400 4.736686 4.532748 1.778523 37 H 9.003752 2.491902 4.900986 4.835081 1.775137 38 H 8.697811 4.037876 2.548373 3.499531 3.434279 39 H 10.458430 4.277049 4.511723 4.671530 3.439440 40 H 13.925415 4.518388 6.127529 4.698699 6.488554 41 H 12.943045 5.762694 6.580690 6.223678 5.501803 42 H 11.942050 4.683703 3.643014 2.539145 6.703815 43 H 6.625247 5.171891 4.617350 5.172898 5.919778 44 H 11.413950 6.866887 4.775141 5.184956 7.118378 45 H 4.588771 6.832743 5.972494 6.974428 6.619811 46 H 4.605526 5.574613 4.396594 5.879911 3.792293 47 H 2.671225 8.955802 7.747496 9.034572 8.115533 48 H 2.672553 8.056064 6.631171 8.241816 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791466 0.000000 39 H 3.052546 4.605690 2.415215 0.000000 40 H 5.022568 6.229374 5.996729 4.954909 0.000000 41 H 4.444069 6.216190 4.751085 2.506494 4.295010 42 H 6.219113 6.998022 4.581578 5.354630 4.198484 43 H 6.846025 5.664855 6.588522 8.267683 9.343639 44 H 7.141375 8.294927 3.774564 4.628931 6.596023 45 H 7.947499 6.666698 7.464459 9.246998 11.185459 46 H 5.505026 4.936374 4.299003 5.911034 9.446105 47 H 9.679175 8.465168 8.829151 10.685878 13.288415 48 H 7.813034 7.194285 6.398711 7.991245 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138557 0.000000 43 H 10.425417 7.478776 0.000000 44 H 5.536346 4.164859 9.324049 0.000000 45 H 11.601785 9.278607 2.277368 10.372181 0.000000 46 H 8.396533 7.964867 4.766837 7.606841 4.292403 47 H 13.148093 11.227618 4.714403 11.628760 2.464818 48 H 10.444480 10.192793 6.321577 9.266659 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959686214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3390 444. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1344 234. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000002978 -0.000001615 2 9 0.000000007 -0.000002288 -0.000000884 3 9 0.000000187 0.000001163 -0.000001335 4 8 0.000000033 0.000001357 0.000000421 5 7 -0.000000234 -0.000001223 0.000002265 6 7 0.000000079 -0.000000055 -0.000001138 7 7 -0.000000319 0.000000304 0.000002937 8 7 -0.000000263 -0.000001165 0.000003923 9 7 0.000000052 0.000002584 0.000001526 10 6 0.000000064 0.000000033 -0.000000247 11 6 0.000000095 -0.000000461 -0.000001738 12 6 -0.000000082 -0.000001321 0.000001001 13 6 0.000000184 0.000000405 -0.000000629 14 6 0.000000222 0.000001034 -0.000002748 15 6 -0.000000092 -0.000001014 -0.000001361 16 6 0.000000007 -0.000000808 -0.000001033 17 6 -0.000000047 0.000001755 -0.000000435 18 6 0.000000009 -0.000001071 -0.000000689 19 6 -0.000000125 -0.000000601 -0.000001255 20 6 0.000000227 0.000002078 -0.000000511 21 6 -0.000000307 -0.000001684 0.000002966 22 6 -0.000000092 -0.000002651 -0.000001083 23 6 0.000000159 0.000000938 -0.000001294 24 6 0.000000021 -0.000000313 -0.000000342 25 6 -0.000000148 0.000000127 0.000004008 26 6 -0.000000009 -0.000000992 -0.000000290 27 6 0.000000017 0.000001112 0.000000196 28 6 0.000000019 -0.000000322 0.000000136 29 6 0.000000038 0.000001970 0.000000618 30 6 -0.000000015 0.000001153 0.000000722 31 6 0.000000078 0.000001944 0.000001108 32 1 0.000000056 -0.000001335 -0.000002232 33 1 -0.000000126 -0.000001280 0.000001444 34 1 -0.000000179 -0.000002432 0.000000520 35 1 0.000000218 0.000001877 -0.000002254 36 1 0.000000251 0.000001436 -0.000002998 37 1 0.000000270 0.000000632 -0.000003851 38 1 -0.000000029 0.000001440 0.000001477 39 1 0.000000093 0.000002693 0.000000043 40 1 0.000000007 -0.000001526 -0.000001547 41 1 0.000000205 0.000003220 -0.000000480 42 1 -0.000000238 -0.000002951 0.000002237 43 1 -0.000000128 -0.000003533 -0.000001078 44 1 -0.000000259 0.000000938 0.000004964 45 1 -0.000000071 -0.000002198 -0.000000802 46 1 0.000000060 0.000001792 0.000000220 47 1 -0.000000067 -0.000000900 0.000000070 48 1 0.000000085 0.000003117 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001446 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 0.000000060 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= -7.82D-11 DEPred=-3.91D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00328 0.00428 0.00678 0.00791 Eigenvalues --- 0.00916 0.01153 0.01366 0.01496 0.01514 Eigenvalues --- 0.01727 0.01841 0.01945 0.02098 0.02120 Eigenvalues --- 0.02151 0.02157 0.02185 0.02191 0.02202 Eigenvalues --- 0.02210 0.02214 0.02231 0.02238 0.02242 Eigenvalues --- 0.02275 0.02281 0.02283 0.02325 0.02488 Eigenvalues --- 0.02511 0.02666 0.02838 0.03345 0.04049 Eigenvalues --- 0.04673 0.04888 0.05268 0.05524 0.05600 Eigenvalues --- 0.05652 0.05840 0.05982 0.06686 0.06806 Eigenvalues --- 0.07525 0.08382 0.08400 0.09318 0.12675 Eigenvalues --- 0.14721 0.15592 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16012 Eigenvalues --- 0.16065 0.16095 0.16265 0.16650 0.17264 Eigenvalues --- 0.17678 0.19817 0.21140 0.21972 0.22309 Eigenvalues --- 0.22633 0.23154 0.23509 0.24081 0.24158 Eigenvalues --- 0.24426 0.24744 0.24933 0.25013 0.25123 Eigenvalues --- 0.25868 0.25904 0.26092 0.26503 0.27841 Eigenvalues --- 0.28771 0.28982 0.29447 0.30454 0.31672 Eigenvalues --- 0.32832 0.33474 0.34152 0.34404 0.34543 Eigenvalues --- 0.34544 0.34583 0.34751 0.35067 0.35247 Eigenvalues --- 0.35468 0.35485 0.35555 0.35612 0.35637 Eigenvalues --- 0.35711 0.35924 0.36012 0.36167 0.36379 Eigenvalues --- 0.37649 0.40010 0.41454 0.42165 0.42844 Eigenvalues --- 0.43258 0.44047 0.44901 0.45877 0.46599 Eigenvalues --- 0.46671 0.46885 0.47521 0.47560 0.47862 Eigenvalues --- 0.48210 0.49648 0.50196 0.51882 0.52800 Eigenvalues --- 0.53070 0.53958 0.56359 0.56988 0.61668 Eigenvalues --- 0.64678 0.71965 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.34898081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52670 0.47330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -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 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.867001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575287 2.611107 2 9 0 -3.549013 -0.892818 1.752686 3 9 0 -6.948407 -0.977036 -1.461321 4 8 0 -0.786727 0.285427 -1.240538 5 7 0 -2.176574 2.001762 0.771951 6 7 0 1.562166 -1.048762 0.241942 7 7 0 -1.970201 2.735657 -0.340513 8 7 0 -3.793239 3.475023 0.761713 9 7 0 8.674542 0.822548 -1.718239 10 6 0 -1.503634 -0.190090 -0.129153 11 6 0 -0.871357 -1.552361 0.278022 12 6 0 -1.367114 0.826949 1.029333 13 6 0 -2.977650 -0.400925 -0.488536 14 6 0 -0.777682 -2.496308 -0.923310 15 6 0 0.491059 -1.368095 0.895003 16 6 0 -3.933644 -0.747344 0.463659 17 6 0 -3.427260 -0.257168 -1.801623 18 6 0 2.658343 -0.942792 1.073574 19 6 0 -5.271763 -0.946245 0.173252 20 6 0 -4.761811 -0.448910 -2.146726 21 6 0 -3.273795 2.445890 1.406129 22 6 0 2.401163 -1.189170 2.394512 23 6 0 -5.660472 -0.789926 -1.148807 24 6 0 3.961479 -0.574992 0.488683 25 6 0 -2.963035 3.608053 -0.300683 26 6 0 5.147293 -0.667903 1.228106 27 6 0 4.015778 -0.122128 -0.835242 28 6 0 6.361365 -0.307424 0.665616 29 6 0 5.226186 0.239272 -1.407627 30 6 0 6.402986 0.149093 -0.656880 31 6 0 7.661388 0.522238 -1.245562 32 1 0 -1.530176 -1.985196 1.038818 33 1 0 -0.318853 1.128055 1.100274 34 1 0 -1.690826 0.404717 1.980775 35 1 0 -0.106672 -2.071762 -1.670562 36 1 0 -1.762968 -2.646167 -1.370750 37 1 0 -0.385888 -3.465412 -0.607130 38 1 0 -1.007185 1.226945 -1.351386 39 1 0 -2.700793 0.002998 -2.562549 40 1 0 -5.980663 -1.210156 0.947699 41 1 0 -5.109341 -0.338296 -3.166639 42 1 0 -3.640987 1.995471 2.317861 43 1 0 3.078620 -1.157047 3.234634 44 1 0 -3.084654 4.365031 -1.061744 45 1 0 5.127622 -1.037424 2.247903 46 1 0 3.095204 -0.057295 -1.403583 47 1 0 7.278738 -0.382206 1.238589 48 1 0 5.267629 0.592333 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542656 4.240033 6.293557 0.000000 5 N 4.969739 3.350228 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081413 4.854357 7 N 5.886817 4.476601 6.310534 2.866057 1.348616 8 N 7.035489 4.485500 5.892181 4.818884 2.187283 9 N 9.349406 12.822056 15.728352 9.488535 11.195459 10 C 3.804282 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127215 6.347192 2.385509 3.818291 12 C 3.566916 2.870805 6.372484 2.404664 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829038 14 C 3.956147 4.172819 6.377734 2.799780 5.006340 15 C 1.746747 4.157366 7.813504 2.987877 4.299691 16 C 5.211776 1.353032 3.584286 3.724781 3.277182 17 C 6.212557 3.612753 3.610054 2.753478 3.645581 18 C 2.536693 6.244594 9.935618 4.328064 5.669020 19 C 6.519912 2.337806 2.341775 4.861211 4.316177 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809633 3.367910 5.782859 4.225868 1.342880 22 C 1.716806 5.992024 10.115676 5.054767 5.811232 23 C 7.466645 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622743 11.090075 5.126010 6.663001 25 C 7.005423 4.981720 6.184926 4.081603 2.085482 26 C 4.705202 8.715016 12.394940 6.497356 7.808598 27 C 4.970297 8.032272 11.015271 4.836777 6.740860 28 C 6.079880 9.986992 13.495269 7.421598 8.845341 29 C 6.288640 9.395389 12.235318 6.015411 7.915667 30 C 6.759823 10.292418 13.422927 7.214652 8.892850 31 C 8.194243 11.690380 14.688107 8.451435 10.151101 32 H 2.793711 2.403872 6.051802 3.302107 4.047824 33 H 3.273680 3.865683 7.412433 2.531468 2.079011 34 H 3.199755 2.277824 6.434238 3.347908 2.061009 35 H 4.393192 4.995823 6.931922 2.490730 5.181115 36 H 4.824826 4.002505 5.448209 3.092612 5.134732 37 H 3.899064 4.710874 7.070241 3.825006 5.915945 38 H 5.158970 4.537571 6.337802 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922850 40 H 6.935424 2.581013 2.606578 5.831134 4.981806 41 H 8.315986 5.190557 2.588100 4.773247 5.439622 42 H 5.661323 2.944503 5.835841 4.871680 2.129410 43 H 2.453882 6.796434 11.073648 6.086773 6.607567 44 H 7.963901 5.981774 6.604993 4.685681 3.126034 45 H 4.432967 8.691959 12.632991 6.992759 8.047755 46 H 4.894652 7.403091 10.085801 3.900439 6.063357 47 H 6.784591 10.851968 14.493274 8.464250 9.762375 48 H 7.113974 9.871683 12.354618 6.178099 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902691 12.985813 0.000000 10 C 3.205333 2.970244 4.412367 10.351130 0.000000 11 C 2.485347 4.469580 5.834890 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410765 1.547609 13 C 4.643621 3.297728 4.153467 11.780604 1.531774 14 C 2.987991 5.397704 6.898527 10.049440 2.544864 15 C 1.294501 4.942173 6.467516 8.865515 2.532862 16 C 5.508533 4.078369 4.235202 12.891532 2.562597 17 C 5.449509 3.635226 4.542454 12.150159 2.549900 18 C 1.380016 6.078984 7.825423 6.863330 4.397177 19 C 6.835043 4.971988 4.698929 14.184703 3.855128 20 C 6.786622 4.604015 4.979398 13.503177 3.841003 21 C 6.079017 2.198654 1.320684 12.456311 3.526889 22 C 2.314560 6.480235 7.924098 7.766403 4.755469 23 C 7.359869 5.167318 5.032538 14.436653 4.321898 24 C 2.458056 6.843448 8.752874 5.388561 5.513377 25 C 6.515966 1.322263 1.354851 12.049967 4.072488 26 C 3.737741 8.043849 9.864809 4.831550 6.804799 27 C 2.835346 6.651589 8.744741 4.834892 5.564808 28 C 4.874566 8.926793 10.836610 3.508616 7.905924 29 C 4.219615 7.691467 9.824772 3.511104 6.863624 30 C 5.067176 8.769302 10.818374 2.596150 7.931467 31 C 6.471570 9.924004 11.998190 1.157623 9.260206 32 H 3.327837 4.937877 5.917113 10.937141 2.141790 33 H 3.002250 2.717940 4.206452 9.429661 2.157012 34 H 3.964606 3.301471 3.915741 11.013544 2.200144 35 H 2.736644 5.324758 7.090385 9.246028 2.805020 36 H 4.026040 5.483462 6.792522 11.004288 2.764260 37 H 3.218079 6.405809 7.851968 10.085265 3.493645 38 H 3.784059 2.055596 4.157059 9.697111 1.936053 39 H 5.210009 3.597031 4.929413 11.436030 2.718803 40 H 7.577494 5.771718 5.174004 15.033767 4.716347 41 H 7.525437 5.224019 5.630762 13.908302 4.716928 42 H 6.375704 3.225888 2.152638 13.012998 3.915716 43 H 3.356719 7.309269 8.648344 7.730724 5.766032 44 H 7.252703 2.101676 2.149233 12.298735 4.911056 45 H 4.091025 8.444829 10.107062 5.636525 7.095205 46 H 2.457837 5.881243 8.038434 5.657044 4.774004 47 H 5.840958 9.887239 11.734321 3.484614 8.890314 48 H 4.855246 7.832891 10.030393 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865573 4.488806 17 C 3.540492 3.665217 1.395353 3.578469 4.884585 18 C 3.669232 4.397527 5.873519 4.266992 2.215827 19 C 4.443189 4.373028 2.449141 4.878720 5.823143 20 C 4.715150 4.820698 2.436211 4.643476 6.139190 21 C 4.798994 2.529502 3.432465 6.006845 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054974 5.078533 2.790128 5.177280 6.507900 24 C 4.935173 5.536393 7.009762 5.305169 3.583005 25 C 5.598204 3.471375 4.013404 6.513574 6.174340 26 C 6.157035 6.686673 8.308600 6.563306 4.720354 27 C 5.212390 5.775198 7.007565 5.349929 4.119445 28 C 7.349311 7.819750 9.410527 7.634258 5.969769 29 C 6.575059 7.053776 8.279946 6.615466 5.505194 30 C 7.528948 7.979803 9.398254 7.657095 6.297704 31 C 8.912520 9.315678 10.705814 8.968465 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176293 2.632273 34 H 2.720488 1.090097 2.898702 4.205174 3.013700 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754801 3.745027 39 H 3.719519 3.919083 2.131040 3.554151 4.901273 40 H 5.164356 5.043936 3.425743 5.676784 6.473863 41 H 5.594654 5.741797 3.423487 5.334118 6.994419 42 H 4.941550 2.862909 3.749480 6.235366 5.514699 43 H 4.949763 5.344544 7.149274 5.826936 3.494838 44 H 6.458265 4.454276 4.801495 7.240114 7.034438 45 H 6.335089 6.866032 8.578384 6.859850 4.841219 46 H 4.560332 5.158803 6.151012 4.602031 3.712582 47 H 8.289511 8.732503 10.400807 8.605180 6.867504 48 H 7.044918 7.487017 8.529249 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394170 4.197588 6.839884 4.125341 4.818385 22 C 6.637256 7.242008 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742091 1.474970 9.246084 9.113564 25 C 4.527227 4.172320 7.361974 5.128008 4.806497 26 C 9.113402 9.103346 2.508848 10.476016 10.470329 27 C 8.079068 7.506726 2.481873 9.378413 8.881038 28 C 10.306383 10.094898 3.779219 11.661054 11.474072 29 C 9.400937 8.676625 3.761310 10.682302 10.038922 30 C 10.435761 9.905009 4.267204 11.755366 11.279624 31 C 11.788895 11.129906 5.705714 13.093352 12.493642 32 H 2.764008 3.827938 4.316423 3.978454 4.790754 33 H 4.121785 4.472364 3.626681 5.449166 5.724483 34 H 2.942638 4.214241 4.642636 4.232653 5.214968 35 H 4.577630 3.786321 4.055880 5.598625 4.952847 36 H 3.417955 2.943269 5.331435 4.193485 3.797780 37 H 4.595764 4.579255 4.296012 5.552204 5.533384 38 H 3.969429 2.874381 4.901457 5.023335 4.187872 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323665 4.700023 7.061388 3.989044 5.211889 43 H 7.551027 8.276481 2.211949 8.896370 9.535872 44 H 5.402223 4.693562 8.106453 5.875228 5.211916 45 H 9.239817 9.497024 2.735936 10.604702 10.837896 46 H 7.305303 6.537654 2.666694 8.560536 7.901791 47 H 11.245058 11.130000 4.657202 12.608257 12.507582 48 H 9.738725 8.758999 4.631821 10.965087 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763867 8.815013 0.000000 24 C 7.894088 2.538501 9.762658 0.000000 25 C 2.088158 7.684533 5.228546 8.128337 0.000000 26 C 8.980096 3.028771 11.066724 1.400548 9.295075 27 C 8.047132 3.765218 9.704333 1.400289 7.931194 28 C 10.048155 4.410189 12.167559 2.421230 10.159190 29 C 9.221501 4.947471 10.938261 2.420434 8.923977 30 C 10.157331 5.207353 12.109944 2.792413 9.990677 31 C 11.415347 6.621860 13.386676 4.230940 11.103757 32 H 4.775945 4.234027 4.824284 5.696455 5.927207 33 H 3.249911 3.800404 6.104909 4.647113 3.886485 34 H 2.646204 4.410899 5.194184 5.927455 4.133392 35 H 6.317110 4.857266 5.723637 4.842779 6.503512 36 H 5.993555 5.800002 4.322664 6.365261 6.457590 37 H 6.880167 4.686020 5.939096 5.334316 7.534553 38 H 3.771901 5.611256 5.075617 5.596467 3.255611 39 H 4.695365 7.212743 3.374477 7.350507 4.263945 40 H 4.572085 8.505804 2.162048 9.972979 5.820624 41 H 5.659605 9.383925 2.139944 9.782493 5.328602 42 H 1.081186 6.830475 4.884112 8.231079 3.149097 43 H 7.528464 1.079716 9.783714 2.942529 8.467954 44 H 3.131976 8.537508 5.763332 8.743892 1.080287 45 H 9.133777 2.734612 11.312907 2.160692 9.671323 46 H 7.397605 4.023476 8.789967 2.144554 7.166130 47 H 10.926214 5.077213 13.163929 3.406425 11.098894 48 H 9.545813 5.889417 11.089658 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388423 33 H 5.755046 4.908992 6.846521 6.150363 7.016343 34 H 6.962535 6.385362 8.189907 7.704136 8.516593 35 H 6.162568 4.636100 7.099727 5.818023 6.952366 36 H 7.643251 6.328621 8.696051 7.561441 8.660594 37 H 6.466084 5.532110 7.557658 6.772064 7.691289 38 H 6.936989 5.226524 7.792183 6.311385 7.520288 39 H 8.741374 6.936250 9.624974 8.014154 9.302242 40 H 11.144688 10.212321 12.378213 11.543044 12.560931 41 H 11.163376 9.420718 12.093975 10.500040 11.792799 42 H 9.247432 8.547066 10.396167 9.777028 10.636710 43 H 2.923153 4.302699 4.254190 5.302107 5.282168 44 H 9.916592 8.402502 10.679087 9.285020 10.390061 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339917 3.341169 0.000000 34 H 9.893785 2.573864 1.783483 0.000000 35 H 8.200745 3.061796 4.238087 4.687724 0.000000 36 H 9.943488 2.509401 4.736685 4.532750 1.778523 37 H 9.003755 2.491902 4.900986 4.835081 1.775137 38 H 8.697814 4.037876 2.548375 3.499532 3.434277 39 H 10.458435 4.277043 4.511725 4.671531 3.439438 40 H 13.925414 4.518387 6.127528 4.698698 6.488561 41 H 12.943052 5.762688 6.580692 6.223679 5.501804 42 H 11.942030 4.683715 3.643008 2.539144 6.703826 43 H 6.625249 5.171890 4.617360 5.172899 5.919776 44 H 11.413951 6.866887 4.775143 5.184956 7.118380 45 H 4.588771 6.832747 5.972474 6.974408 6.619823 46 H 4.605526 5.574609 4.396606 5.879917 3.792277 47 H 2.671226 8.955805 7.747477 9.034554 8.115543 48 H 2.672554 8.056061 6.631174 8.241817 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052536 4.605683 2.415216 0.000000 40 H 5.022577 6.229380 5.996727 4.954909 0.000000 41 H 4.444063 6.216184 4.751085 2.506494 4.295010 42 H 6.219133 6.998034 4.581585 5.354654 4.198508 43 H 6.846022 5.664849 6.588536 8.267687 9.343634 44 H 7.141375 8.294929 3.774567 4.628941 6.596016 45 H 7.947511 6.666718 7.464456 9.247000 11.185453 46 H 5.505013 4.936355 4.299022 5.911042 9.446109 47 H 9.679184 8.465183 8.829148 10.685882 13.288409 48 H 7.813024 7.194273 6.398724 7.991252 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138589 0.000000 43 H 10.425419 7.478768 0.000000 44 H 5.536355 4.164859 9.324064 0.000000 45 H 11.601787 9.278570 2.277358 10.372163 0.000000 46 H 8.396540 7.964877 4.766843 7.606870 4.292404 47 H 13.148097 11.227581 4.714400 11.628744 2.464817 48 H 10.444488 10.192794 6.321582 9.266681 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955205348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2459 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3361 1637. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000002973 -0.000001605 2 9 -0.000000075 -0.000002277 -0.000001239 3 9 0.000000106 0.000001174 -0.000001385 4 8 0.000000076 0.000001364 0.000000473 5 7 -0.000000115 -0.000000848 0.000002386 6 7 0.000000062 -0.000000221 -0.000001035 7 7 -0.000000196 0.000000290 0.000003370 8 7 -0.000000497 -0.000001296 0.000003928 9 7 0.000000112 0.000002586 0.000001495 10 6 -0.000000106 0.000000051 -0.000000252 11 6 0.000000101 -0.000000404 -0.000001660 12 6 -0.000000206 -0.000001229 0.000000994 13 6 -0.000000016 0.000000264 -0.000000322 14 6 0.000000274 0.000000993 -0.000002750 15 6 -0.000000028 -0.000001049 -0.000001446 16 6 0.000000024 -0.000000846 -0.000001061 17 6 0.000000236 0.000001797 -0.000000175 18 6 0.000000124 -0.000001078 -0.000000879 19 6 0.000000269 -0.000000584 -0.000001087 20 6 0.000000128 0.000002127 -0.000000721 21 6 -0.000000269 -0.000002032 0.000002764 22 6 -0.000000129 -0.000002507 -0.000001145 23 6 -0.000000011 0.000000837 -0.000001061 24 6 -0.000000017 -0.000000290 -0.000000348 25 6 -0.000000041 0.000000161 0.000003878 26 6 -0.000000214 -0.000001141 -0.000000344 27 6 0.000000051 0.000001192 0.000000374 28 6 0.000000121 -0.000000346 0.000000091 29 6 -0.000000018 0.000002031 0.000000611 30 6 -0.000000005 0.000001165 0.000000674 31 6 -0.000000020 0.000001921 0.000001156 32 1 0.000000090 -0.000001299 -0.000002266 33 1 -0.000000195 -0.000001341 0.000001391 34 1 -0.000000089 -0.000002396 0.000000444 35 1 0.000000198 0.000001857 -0.000002234 36 1 0.000000254 0.000001433 -0.000003000 37 1 0.000000258 0.000000645 -0.000003855 38 1 -0.000000021 0.000001421 0.000001441 39 1 0.000000120 0.000002739 -0.000000065 40 1 0.000000002 -0.000001525 -0.000001639 41 1 0.000000158 0.000003255 -0.000000579 42 1 -0.000000248 -0.000002964 0.000002182 43 1 -0.000000113 -0.000003492 -0.000001001 44 1 -0.000000243 0.000001028 0.000004912 45 1 -0.000000045 -0.000002241 -0.000000842 46 1 0.000000074 0.000001844 0.000000255 47 1 -0.000000030 -0.000000956 0.000000046 48 1 0.000000107 0.000003159 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001452 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 0.000000077 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 76 DE= 5.82D-11 DEPred=-2.87D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00376 0.00424 0.00611 0.00769 Eigenvalues --- 0.00889 0.01152 0.01322 0.01495 0.01511 Eigenvalues --- 0.01714 0.01838 0.01943 0.02098 0.02122 Eigenvalues --- 0.02151 0.02157 0.02185 0.02190 0.02199 Eigenvalues --- 0.02209 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02282 0.02324 0.02473 Eigenvalues --- 0.02511 0.02670 0.02837 0.03355 0.04050 Eigenvalues --- 0.04679 0.04904 0.05270 0.05538 0.05606 Eigenvalues --- 0.05652 0.05842 0.05978 0.06581 0.06681 Eigenvalues --- 0.07517 0.08275 0.08406 0.09310 0.12668 Eigenvalues --- 0.14716 0.15514 0.15940 0.15998 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16061 0.16094 0.16262 0.16664 0.17186 Eigenvalues --- 0.17763 0.19785 0.21151 0.21970 0.22300 Eigenvalues --- 0.22631 0.23088 0.23497 0.24088 0.24148 Eigenvalues --- 0.24458 0.24820 0.24935 0.25030 0.25121 Eigenvalues --- 0.25755 0.25901 0.26160 0.26560 0.27819 Eigenvalues --- 0.28610 0.29031 0.29442 0.30281 0.31666 Eigenvalues --- 0.32638 0.33464 0.34111 0.34408 0.34541 Eigenvalues --- 0.34561 0.34581 0.34798 0.35102 0.35249 Eigenvalues --- 0.35465 0.35484 0.35552 0.35625 0.35629 Eigenvalues --- 0.35710 0.35919 0.36026 0.36129 0.36401 Eigenvalues --- 0.37641 0.40018 0.41490 0.42175 0.42845 Eigenvalues --- 0.43231 0.44028 0.44791 0.45872 0.46567 Eigenvalues --- 0.46668 0.46867 0.47524 0.47553 0.47911 Eigenvalues --- 0.48196 0.49620 0.50218 0.51369 0.52760 Eigenvalues --- 0.53029 0.53882 0.56039 0.56933 0.61664 Eigenvalues --- 0.64683 0.71847 1.30710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.25255539D-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= 2.90145676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 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-3.13219 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000029 0.000004 NO Predicted change in Energy=-4.124824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575272 2.611120 2 9 0 -3.549016 -0.892832 1.752687 3 9 0 -6.948401 -0.977037 -1.461330 4 8 0 -0.786721 0.285428 -1.240524 5 7 0 -2.176577 2.001767 0.771951 6 7 0 1.562167 -1.048759 0.241950 7 7 0 -1.970179 2.735670 -0.340503 8 7 0 -3.793267 3.475001 0.761664 9 7 0 8.674539 0.822542 -1.718256 10 6 0 -1.503633 -0.190087 -0.129141 11 6 0 -0.871356 -1.552357 0.278040 12 6 0 -1.367121 0.826954 1.029343 13 6 0 -2.977647 -0.400926 -0.488531 14 6 0 -0.777683 -2.496311 -0.923287 15 6 0 0.491062 -1.368088 0.895016 16 6 0 -3.933643 -0.747353 0.463659 17 6 0 -3.427254 -0.257161 -1.801617 18 6 0 2.658347 -0.942787 1.073578 19 6 0 -5.271761 -0.946254 0.173247 20 6 0 -4.761803 -0.448902 -2.146726 21 6 0 -3.273829 2.445873 1.406092 22 6 0 2.401171 -1.189158 2.394518 23 6 0 -5.660466 -0.789927 -1.148812 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963029 3.608049 -0.300704 26 6 0 5.147303 -0.667945 1.228087 27 6 0 4.015771 -0.122086 -0.835229 28 6 0 6.361375 -0.307469 0.665592 29 6 0 5.226178 0.239313 -1.407619 30 6 0 6.402985 0.149090 -0.656889 31 6 0 7.661387 0.522234 -1.245575 32 1 0 -1.530173 -1.985187 1.038840 33 1 0 -0.318861 1.128061 1.100291 34 1 0 -1.690841 0.404725 1.980784 35 1 0 -0.106674 -2.071770 -1.670542 36 1 0 -1.762971 -2.646171 -1.370724 37 1 0 -0.385891 -3.465413 -0.607101 38 1 0 -1.007171 1.226947 -1.351370 39 1 0 -2.700785 0.003012 -2.562540 40 1 0 -5.980663 -1.210171 0.947690 41 1 0 -5.109331 -0.338282 -3.166639 42 1 0 -3.641044 1.995445 2.317811 43 1 0 3.078631 -1.157028 3.234638 44 1 0 -3.084634 4.365030 -1.061765 45 1 0 5.127639 -1.037502 2.247871 46 1 0 3.095191 -0.057220 -1.403557 47 1 0 7.278754 -0.382286 1.238551 48 1 0 5.267613 0.592406 -2.431942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723051 4.678976 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969745 3.350244 6.052365 2.987905 0.000000 6 N 2.561670 5.332058 8.679636 3.081406 4.854361 7 N 5.886812 4.476628 6.310558 2.866060 1.348617 8 N 7.035503 4.485504 5.892131 4.818864 2.187283 9 N 9.349405 12.822061 15.728342 9.488528 11.195464 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127207 6.347194 2.385509 3.818292 12 C 3.566920 2.870811 6.372481 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172801 6.377730 2.799784 5.006340 15 C 1.746747 4.157367 7.813507 2.987871 4.299694 16 C 5.211785 1.353031 3.584286 3.724781 3.277192 17 C 6.212563 3.612753 3.610055 2.753478 3.645573 18 C 2.536693 6.244601 9.935619 4.328056 5.669027 19 C 6.519922 2.337805 2.341775 4.861211 4.316184 20 C 7.362228 4.107718 2.351574 4.142671 4.605198 21 C 5.809651 3.367908 5.782811 4.225850 1.342880 22 C 1.716806 5.992035 10.115683 5.054759 5.811239 23 C 7.466655 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622749 11.090073 5.126002 6.663009 25 C 7.005425 4.981739 6.184922 4.081592 2.085483 26 C 4.705202 8.715030 12.394941 6.497354 7.808627 27 C 4.970295 8.032270 11.015262 4.836761 6.740842 28 C 6.079880 9.987005 13.495267 7.421595 8.845366 29 C 6.288639 9.395388 12.235308 6.015397 7.915652 30 C 6.759822 10.292424 13.422921 7.214644 8.892856 31 C 8.194241 11.690386 14.688099 8.451427 10.151106 32 H 2.793711 2.403861 6.051810 3.302107 4.047823 33 H 3.273676 3.865686 7.412432 2.531470 2.079010 34 H 3.199769 2.277828 6.434233 3.347909 2.061010 35 H 4.393191 4.995810 6.931914 2.490735 5.181117 36 H 4.824826 4.002481 5.448201 3.092618 5.134730 37 H 3.899063 4.710853 7.070237 3.825010 5.915945 38 H 5.158960 4.537578 6.337811 0.973316 2.544867 39 H 6.411979 4.488119 4.496153 2.343315 3.922836 40 H 6.935437 2.581013 2.606578 5.831135 4.981817 41 H 8.315994 5.190557 2.588100 4.773247 5.439611 42 H 5.661351 2.944482 5.835766 4.871659 2.129410 43 H 2.453882 6.796447 11.073657 6.086765 6.607574 44 H 7.963899 5.981797 6.605000 4.685671 3.126034 45 H 4.432968 8.691978 12.632995 6.992761 8.047799 46 H 4.894650 7.403081 10.085789 3.900414 6.063316 47 H 6.784592 10.851986 14.493274 8.464250 9.762413 48 H 7.113972 9.871677 12.354604 6.178080 8.226008 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902673 12.985828 0.000000 10 C 3.205333 2.970252 4.412349 10.351130 0.000000 11 C 2.485347 4.469585 5.834876 10.037403 1.556069 12 C 3.566374 2.425563 3.601387 10.410776 1.547609 13 C 4.643620 3.297747 4.153436 11.780600 1.531774 14 C 2.987990 5.397713 6.898504 10.049441 2.544865 15 C 1.294501 4.942170 6.467516 8.865515 2.532862 16 C 5.508533 4.078396 4.235183 12.891531 2.562597 17 C 5.449506 3.635238 4.542400 12.150148 2.549900 18 C 1.380016 6.078974 7.825437 6.863329 4.397177 19 C 6.835042 4.972016 4.698901 14.184700 3.855128 20 C 6.786620 4.604032 4.979338 13.503165 3.841003 21 C 6.079025 2.198654 1.320684 12.456334 3.526872 22 C 2.314560 6.480225 7.924118 7.766402 4.755470 23 C 7.359868 5.167342 5.032490 14.436645 4.321898 24 C 2.458056 6.843436 8.752890 5.388561 5.513377 25 C 6.515960 1.322263 1.354852 12.049958 4.072482 26 C 3.737738 8.043856 9.864854 4.831551 6.804805 27 C 2.835350 6.651550 8.744723 4.834892 5.564800 28 C 4.874564 8.926797 10.836653 3.508616 7.905930 29 C 4.219618 7.691430 9.824757 3.511103 6.863617 30 C 5.067176 8.769286 10.818389 2.596150 7.931467 31 C 6.471570 9.923987 11.998205 1.157623 9.260206 32 H 3.327837 4.937883 5.917100 10.937142 2.141791 33 H 3.002259 2.717931 4.206459 9.429676 2.157013 34 H 3.964621 3.301471 3.915743 11.013563 2.200144 35 H 2.736642 5.324766 7.090364 9.246028 2.805021 36 H 4.026039 5.483475 6.792490 11.004288 2.764259 37 H 3.218080 6.405816 7.851947 10.085268 3.493645 38 H 3.784046 2.055598 4.157041 9.697095 1.936054 39 H 5.210005 3.597034 4.929355 11.436015 2.718803 40 H 7.577494 5.771749 5.173987 15.033767 4.716347 41 H 7.525433 5.224031 5.630693 13.908285 4.716928 42 H 6.375718 3.225888 2.152638 13.013036 3.915693 43 H 3.356720 7.309256 8.648369 7.730721 5.766032 44 H 7.252692 2.101676 2.149233 12.298713 4.911053 45 H 4.091019 8.444852 10.107129 5.636526 7.095214 46 H 2.457845 5.881181 8.038384 5.657044 4.773989 47 H 5.840955 9.887255 11.734382 3.484614 8.890323 48 H 4.855250 7.832837 10.030355 3.488474 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865560 4.488807 17 C 3.540497 3.665213 1.395353 3.578474 4.884586 18 C 3.669231 4.397537 5.873519 4.266991 2.215827 19 C 4.443187 4.373029 2.449141 4.878708 5.823145 20 C 4.715155 4.820694 2.436212 4.643479 6.139193 21 C 4.798982 2.529501 3.432431 6.006824 5.383484 22 C 3.914182 4.486473 6.153451 4.777195 2.434962 23 C 5.054976 5.078531 2.790128 5.177275 6.507903 24 C 4.935173 5.536404 7.009761 5.305168 3.583005 25 C 5.598199 3.471374 4.013399 6.513567 6.174336 26 C 6.157031 6.686699 8.308603 6.563292 4.720352 27 C 5.212394 5.775191 7.007556 5.349944 4.119447 28 C 7.349308 7.819775 9.410529 7.634246 5.969767 29 C 6.575062 7.053772 8.279938 6.615479 5.505196 30 C 7.528948 7.979814 9.398251 7.657096 6.297704 31 C 8.912521 9.315689 10.705810 8.968466 7.718096 32 H 1.095536 2.816880 2.633994 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176297 2.632274 34 H 2.720490 1.090097 2.898700 4.205175 3.013711 35 H 2.156734 4.157007 3.525813 1.090357 2.726637 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724734 38 H 3.224586 2.440769 2.697636 3.754806 3.745017 39 H 3.719527 3.919077 2.131040 3.554165 4.901275 40 H 5.164353 5.043938 3.425743 5.676769 6.473865 41 H 5.594660 5.741792 3.423487 5.334125 6.994422 42 H 4.941532 2.862908 3.749432 6.235336 5.514707 43 H 4.949763 5.344551 7.149278 5.826936 3.494838 44 H 6.458262 4.454274 4.801497 7.240109 7.034431 45 H 6.335081 6.866070 8.578390 6.859825 4.841214 46 H 4.560339 5.158779 6.150997 4.602062 3.712586 47 H 8.289507 8.732536 10.400813 8.605162 6.867502 48 H 7.044924 7.487003 8.529236 6.954267 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394146 4.197539 6.839905 4.125308 4.818331 22 C 6.637264 7.242009 1.368108 7.991679 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742086 1.474970 9.246086 9.113560 25 C 4.527237 4.172301 7.361972 5.128016 4.806479 26 C 9.113410 9.103344 2.508847 10.476022 10.470326 27 C 8.079063 7.506715 2.481873 9.378407 8.881027 28 C 10.306389 10.094895 3.779219 11.661059 11.474068 29 C 9.400931 8.676612 3.761310 10.682295 10.038909 30 C 10.435762 9.905001 4.267204 11.755365 11.279615 31 C 11.788895 11.129896 5.705713 13.093350 12.493631 32 H 2.764007 3.827948 4.316423 3.978456 4.790765 33 H 4.121787 4.472362 3.626691 5.449166 5.724480 34 H 2.942637 4.214236 4.642655 4.232650 5.214962 35 H 4.577618 3.786322 4.055878 5.598613 4.952845 36 H 3.417936 2.943276 5.331433 4.193468 3.797784 37 H 4.595751 4.579262 4.296011 5.552191 5.533389 38 H 3.969437 2.874387 4.901442 5.023345 4.187879 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323617 4.699960 7.061419 3.988983 5.211816 43 H 7.551036 8.276483 2.211949 8.896381 9.535876 44 H 5.402239 4.693550 8.106444 5.875246 5.211907 45 H 9.239828 9.497025 2.735935 10.604712 10.837897 46 H 7.305291 6.537638 2.666694 8.560524 7.901776 47 H 11.245069 11.129999 4.657202 12.608265 12.507580 48 H 9.738716 8.758983 4.631820 10.965076 10.087362 21 22 23 24 25 21 C 0.000000 22 C 6.811466 0.000000 23 C 4.763820 8.815019 0.000000 24 C 7.894111 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228542 8.128333 0.000000 26 C 8.980146 3.028773 11.066725 1.400548 9.295097 27 C 8.047124 3.765215 9.704325 1.400289 7.931159 28 C 10.048203 4.410190 12.167559 2.421230 10.159208 29 C 9.221497 4.947467 10.938251 2.420434 8.923943 30 C 10.157354 5.207352 12.109938 2.792412 9.990670 31 C 11.415370 6.621858 13.386669 4.230939 11.103749 32 H 4.775930 4.234028 4.824292 5.696455 5.927204 33 H 3.249921 3.800407 6.104907 4.647126 3.886484 34 H 2.646207 4.410918 5.194179 5.927475 4.133393 35 H 6.317092 4.857263 5.723629 4.842777 6.503504 36 H 5.993523 5.800001 4.322656 6.365260 6.457581 37 H 6.880148 4.686019 5.939092 5.334316 7.534547 38 H 3.771885 5.611242 5.075626 5.596452 3.255599 39 H 4.695316 7.212742 3.374477 7.350499 4.263914 40 H 4.572061 8.505815 2.162048 9.972982 5.820640 41 H 5.659545 9.383928 2.139944 9.782486 5.328576 42 H 1.081186 6.830515 4.884039 8.231114 3.149098 43 H 7.528495 1.079716 9.783722 2.942527 8.467955 44 H 3.131976 8.537502 5.763339 8.743879 1.080287 45 H 9.133847 2.734617 11.312911 2.160692 9.671365 46 H 7.397569 4.023471 8.789954 2.144554 7.166067 47 H 10.926278 5.077215 13.163931 3.406425 11.098927 48 H 9.545789 5.889413 11.089644 3.405707 9.021073 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143352 8.076545 7.522090 8.388423 33 H 5.755077 4.908985 6.846550 6.150361 7.016358 34 H 6.962570 6.385364 8.189940 7.704140 8.516612 35 H 6.162553 4.636116 7.099714 5.818036 6.952365 36 H 7.643238 6.328634 8.696040 7.561453 8.660594 37 H 6.466064 5.532134 7.557643 6.772086 7.691291 38 H 6.936985 5.226494 7.792177 6.311356 7.520272 39 H 8.741369 6.936237 9.624967 8.014139 9.302230 40 H 11.144697 10.212317 12.378221 11.543040 12.560932 41 H 11.163371 9.420706 12.093967 10.500024 11.792786 42 H 9.247496 8.547070 10.396231 9.777037 10.636747 43 H 2.923158 4.302692 4.254192 5.302101 5.282164 44 H 9.916605 8.402456 10.679096 9.284974 10.390043 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339932 3.341162 0.000000 34 H 9.893804 2.573860 1.783483 0.000000 35 H 8.200745 3.061796 4.238096 4.687728 0.000000 36 H 9.943489 2.509401 4.736686 4.532745 1.778523 37 H 9.003758 2.491901 4.900988 4.835082 1.775137 38 H 8.697799 4.037876 2.548371 3.499529 3.434283 39 H 10.458422 4.277056 4.511721 4.671526 3.439447 40 H 13.925414 4.518387 6.127530 4.698696 6.488547 41 H 12.943037 5.762701 6.580688 6.223673 5.501805 42 H 11.942069 4.683692 3.643022 2.539147 6.703802 43 H 6.625245 5.171891 4.617360 5.172918 5.919774 44 H 11.413931 6.866887 4.775140 5.184957 7.118374 45 H 4.588771 6.832739 5.972517 6.974455 6.619797 46 H 4.605526 5.574616 4.396578 5.879903 3.792312 47 H 2.671225 8.955801 7.747516 9.034595 8.115524 48 H 2.672553 8.056067 6.631161 8.241812 6.046531 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946220 4.791469 0.000000 39 H 3.052555 4.605698 2.415218 0.000000 40 H 5.022556 6.229363 5.996736 4.954909 0.000000 41 H 4.444073 6.216194 4.751091 2.506494 4.295010 42 H 6.219087 6.998007 4.581568 5.354596 4.198454 43 H 6.846022 5.664849 6.588519 8.267685 9.343648 44 H 7.141371 8.294924 3.774558 4.628915 6.596041 45 H 7.947487 6.666681 7.464460 9.246997 11.185466 46 H 5.505041 4.936401 4.298974 5.911024 9.446099 47 H 9.679167 8.465157 8.829148 10.685876 13.288421 48 H 7.813045 7.194307 6.398687 7.991234 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138512 0.000000 43 H 10.425422 7.478816 0.000000 44 H 5.536337 4.164860 9.324057 0.000000 45 H 11.601784 9.278656 2.277373 10.372197 0.000000 46 H 8.396525 7.964852 4.766834 7.606796 4.292403 47 H 13.148090 11.227661 4.714405 11.628768 2.464819 48 H 10.444469 10.192784 6.321574 9.266613 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960111591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2276 86. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000041 -0.000002939 -0.000001587 2 9 -0.000000058 -0.000002287 -0.000001037 3 9 0.000000163 0.000001158 -0.000001365 4 8 0.000000049 0.000001326 0.000000503 5 7 -0.000000298 -0.000001112 0.000002045 6 7 0.000000024 -0.000000191 -0.000000958 7 7 -0.000000272 0.000000063 0.000003110 8 7 -0.000000251 -0.000001038 0.000003992 9 7 0.000000002 0.000002544 0.000001589 10 6 0.000000044 0.000000036 -0.000000209 11 6 0.000000052 -0.000000361 -0.000001768 12 6 0.000000043 -0.000001286 0.000001030 13 6 0.000000053 0.000000399 -0.000000495 14 6 0.000000206 0.000000996 -0.000002787 15 6 0.000000113 -0.000000986 -0.000001479 16 6 0.000000081 -0.000000807 -0.000000915 17 6 0.000000073 0.000001812 -0.000000367 18 6 -0.000000019 -0.000001048 -0.000000789 19 6 -0.000000035 -0.000000600 -0.000001303 20 6 0.000000184 0.000002107 -0.000000646 21 6 -0.000000167 -0.000001773 0.000002743 22 6 -0.000000043 -0.000002648 -0.000001125 23 6 0.000000107 0.000000907 -0.000001082 24 6 -0.000000004 -0.000000289 -0.000000301 25 6 -0.000000234 0.000000061 0.000004178 26 6 -0.000000018 -0.000001062 -0.000000388 27 6 0.000000037 0.000001216 0.000000203 28 6 -0.000000073 -0.000000307 0.000000122 29 6 0.000000070 0.000001931 0.000000687 30 6 0.000000029 0.000001178 0.000000684 31 6 0.000000063 0.000001973 0.000001040 32 1 0.000000051 -0.000001331 -0.000002221 33 1 -0.000000152 -0.000001287 0.000001428 34 1 -0.000000188 -0.000002459 0.000000510 35 1 0.000000243 0.000001897 -0.000002262 36 1 0.000000263 0.000001406 -0.000002991 37 1 0.000000291 0.000000646 -0.000003870 38 1 -0.000000064 0.000001451 0.000001473 39 1 0.000000124 0.000002699 -0.000000030 40 1 0.000000028 -0.000001530 -0.000001576 41 1 0.000000195 0.000003237 -0.000000518 42 1 -0.000000309 -0.000002944 0.000002190 43 1 -0.000000117 -0.000003512 -0.000001038 44 1 -0.000000277 0.000000971 0.000004970 45 1 -0.000000058 -0.000002210 -0.000000771 46 1 0.000000051 0.000001778 0.000000216 47 1 -0.000000049 -0.000000907 0.000000084 48 1 0.000000087 0.000003121 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 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 DE= -5.00D-12 DEPred=-4.12D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00256 0.00317 0.00397 0.00638 0.00784 Eigenvalues --- 0.00913 0.01151 0.01356 0.01495 0.01514 Eigenvalues --- 0.01739 0.01841 0.01945 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02283 0.02327 0.02484 Eigenvalues --- 0.02511 0.02674 0.02838 0.03388 0.04046 Eigenvalues --- 0.04676 0.04893 0.05266 0.05529 0.05602 Eigenvalues --- 0.05652 0.05845 0.05981 0.06666 0.06833 Eigenvalues --- 0.07523 0.08351 0.08409 0.09320 0.12682 Eigenvalues --- 0.14690 0.15554 0.15943 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16010 0.16011 Eigenvalues --- 0.16066 0.16096 0.16260 0.16644 0.17228 Eigenvalues --- 0.17732 0.19818 0.21152 0.21968 0.22309 Eigenvalues --- 0.22626 0.23141 0.23507 0.24086 0.24158 Eigenvalues --- 0.24437 0.24761 0.24935 0.25018 0.25122 Eigenvalues --- 0.25799 0.25901 0.26096 0.26549 0.27847 Eigenvalues --- 0.28687 0.29040 0.29451 0.30364 0.31676 Eigenvalues --- 0.32697 0.33385 0.34136 0.34414 0.34544 Eigenvalues --- 0.34556 0.34583 0.34793 0.35092 0.35258 Eigenvalues --- 0.35465 0.35485 0.35554 0.35627 0.35633 Eigenvalues --- 0.35712 0.35921 0.36034 0.36144 0.36357 Eigenvalues --- 0.37642 0.40018 0.41520 0.42177 0.42845 Eigenvalues --- 0.43240 0.44063 0.44844 0.45862 0.46569 Eigenvalues --- 0.46667 0.46879 0.47533 0.47568 0.47908 Eigenvalues --- 0.48217 0.49655 0.50200 0.51714 0.52785 Eigenvalues --- 0.53098 0.53906 0.56131 0.56910 0.61692 Eigenvalues --- 0.64584 0.71086 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.79937167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61795 0.38205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 -0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 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0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 -0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 -0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 0.00000 3.12539 D5 -2.87869 0.00000 -0.00000 -0.00000 -0.00001 -2.87869 D6 -0.79971 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D97 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 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=-1.623962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575272 2.611117 2 9 0 -3.549017 -0.892827 1.752686 3 9 0 -6.948401 -0.977039 -1.461331 4 8 0 -0.786722 0.285430 -1.240527 5 7 0 -2.176578 2.001765 0.771953 6 7 0 1.562167 -1.048760 0.241947 7 7 0 -1.970191 2.735665 -0.340505 8 7 0 -3.793258 3.475009 0.761686 9 7 0 8.674541 0.822538 -1.718252 10 6 0 -1.503634 -0.190087 -0.129145 11 6 0 -0.871356 -1.552358 0.278034 12 6 0 -1.367120 0.826952 1.029341 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777682 -2.496308 -0.923295 15 6 0 0.491061 -1.368089 0.895012 16 6 0 -3.933644 -0.747350 0.463658 17 6 0 -3.427254 -0.257164 -1.801620 18 6 0 2.658346 -0.942787 1.073577 19 6 0 -5.271762 -0.946252 0.173246 20 6 0 -4.761804 -0.448906 -2.146728 21 6 0 -3.273818 2.445880 1.406109 22 6 0 2.401168 -1.189157 2.394516 23 6 0 -5.660467 -0.789928 -1.148813 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963034 3.608051 -0.300693 26 6 0 5.147300 -0.667930 1.228093 27 6 0 4.015774 -0.122102 -0.835234 28 6 0 6.361372 -0.307454 0.665600 29 6 0 5.226181 0.239295 -1.407623 30 6 0 6.402986 0.149088 -0.656888 31 6 0 7.661388 0.522231 -1.245573 32 1 0 -1.530174 -1.985190 1.038832 33 1 0 -0.318860 1.128059 1.100288 34 1 0 -1.690837 0.404721 1.980782 35 1 0 -0.106673 -2.071765 -1.670549 36 1 0 -1.762969 -2.646169 -1.370733 37 1 0 -0.385887 -3.465411 -0.607111 38 1 0 -1.007178 1.226947 -1.351375 39 1 0 -2.700786 0.003007 -2.562543 40 1 0 -5.980664 -1.210167 0.947690 41 1 0 -5.109332 -0.338288 -3.166641 42 1 0 -3.641023 1.995454 2.317833 43 1 0 3.078627 -1.157028 3.234638 44 1 0 -3.084644 4.365031 -1.061754 45 1 0 5.127633 -1.037473 2.247882 46 1 0 3.095196 -0.057248 -1.403567 47 1 0 7.278749 -0.382258 1.238563 48 1 0 5.267619 0.592376 -2.431951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969740 3.350238 6.052365 2.987906 0.000000 6 N 2.561670 5.332059 8.679636 3.081408 4.854362 7 N 5.886811 4.476617 6.310547 2.866059 1.348617 8 N 7.035494 4.485503 5.892153 4.818873 2.187283 9 N 9.349405 12.822062 15.728345 9.488531 11.195467 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566916 2.870809 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172808 6.377731 2.799783 5.006340 15 C 1.746748 4.157368 7.813506 2.987872 4.299693 16 C 5.211782 1.353031 3.584286 3.724781 3.277188 17 C 6.212560 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244600 9.935619 4.328058 5.669026 19 C 6.519919 2.337805 2.341775 4.861211 4.316181 20 C 7.362224 4.107718 2.351574 4.142671 4.605201 21 C 5.809641 3.367910 5.782832 4.225858 1.342880 22 C 1.716806 5.992033 10.115681 5.054759 5.811235 23 C 7.466652 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622749 11.090073 5.126004 6.663008 25 C 7.005421 4.981732 6.184924 4.081597 2.085482 26 C 4.705203 8.715027 12.394940 6.497353 7.808619 27 C 4.970296 8.032273 11.015264 4.836767 6.740852 28 C 6.079880 9.987003 13.495268 7.421596 8.845360 29 C 6.288639 9.395390 12.235310 6.015402 7.915662 30 C 6.759823 10.292424 13.422922 7.214647 8.892858 31 C 8.194242 11.690386 14.688101 8.451430 10.151109 32 H 2.793712 2.403866 6.051808 3.302107 4.047823 33 H 3.273673 3.865685 7.412432 2.531469 2.079010 34 H 3.199761 2.277826 6.434235 3.347908 2.061010 35 H 4.393193 4.995814 6.931915 2.490733 5.181116 36 H 4.824827 4.002489 5.448203 3.092618 5.134732 37 H 3.899065 4.710861 7.070239 3.825008 5.915945 38 H 5.158962 4.537575 6.337806 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922842 40 H 6.935434 2.581013 2.606578 5.831135 4.981813 41 H 8.315991 5.190556 2.588100 4.773248 5.439615 42 H 5.661337 2.944491 5.835799 4.871668 2.129410 43 H 2.453882 6.796443 11.073654 6.086765 6.607569 44 H 7.963897 5.981788 6.604997 4.685675 3.126034 45 H 4.432968 8.691973 12.632994 6.992759 8.047785 46 H 4.894650 7.403086 10.085792 3.900423 6.063334 47 H 6.784592 10.851982 14.493274 8.464249 9.762402 48 H 7.113972 9.871681 12.354608 6.178087 8.226023 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902686 12.985828 0.000000 10 C 3.205334 2.970248 4.412357 10.351131 0.000000 11 C 2.485347 4.469582 5.834882 10.037402 1.556069 12 C 3.566373 2.425563 3.601387 10.410776 1.547609 13 C 4.643620 3.297739 4.153449 11.780602 1.531774 14 C 2.987989 5.397709 6.898514 10.049439 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078385 4.235192 12.891533 2.562597 17 C 5.449507 3.635233 4.542424 12.150151 2.549900 18 C 1.380016 6.078979 7.825432 6.863330 4.397177 19 C 6.835043 4.972004 4.698914 14.184701 3.855128 20 C 6.786620 4.604024 4.979364 13.503168 3.841003 21 C 6.079024 2.198654 1.320684 12.456330 3.526879 22 C 2.314560 6.480227 7.924109 7.766402 4.755468 23 C 7.359868 5.167331 5.032512 14.436647 4.321898 24 C 2.458056 6.843443 8.752886 5.388561 5.513378 25 C 6.515965 1.322263 1.354852 12.049967 4.072485 26 C 3.737739 8.043856 9.864839 4.831551 6.804803 27 C 2.835348 6.651568 8.744732 4.834892 5.564804 28 C 4.874565 8.926800 10.836640 3.508616 7.905928 29 C 4.219617 7.691448 9.824766 3.511104 6.863620 30 C 5.067176 8.769297 10.818387 2.596150 7.931468 31 C 6.471570 9.923998 11.998204 1.157623 9.260207 32 H 3.327837 4.937880 5.917106 10.937141 2.141791 33 H 3.002258 2.717935 4.206456 9.429675 2.157013 34 H 3.964618 3.301471 3.915742 11.013560 2.200144 35 H 2.736642 5.324763 7.090372 9.246026 2.805020 36 H 4.026038 5.483471 6.792504 11.004286 2.764260 37 H 3.218077 6.405813 7.851956 10.085262 3.493645 38 H 3.784053 2.055597 4.157049 9.697104 1.936053 39 H 5.210005 3.597033 4.929381 11.436019 2.718803 40 H 7.577495 5.771736 5.173995 15.033768 4.716347 41 H 7.525433 5.224026 5.630723 13.908289 4.716928 42 H 6.375715 3.225888 2.152638 13.013026 3.915702 43 H 3.356720 7.309258 8.648356 7.730722 5.766031 44 H 7.252698 2.101676 2.149233 12.298727 4.911055 45 H 4.091021 8.444846 10.107106 5.636526 7.095211 46 H 2.457842 5.881207 8.038405 5.657044 4.773995 47 H 5.840956 9.887253 11.734362 3.484613 8.890320 48 H 4.855248 7.832862 10.030374 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669231 4.397534 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878712 5.823145 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798987 2.529501 3.432446 6.006833 5.383483 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177276 6.507902 24 C 4.935173 5.536402 7.009761 5.305167 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174338 26 C 6.157032 6.686692 8.308602 6.563295 4.720353 27 C 5.212392 5.775196 7.007559 5.349937 4.119446 28 C 7.349309 7.819768 9.410528 7.634249 5.969768 29 C 6.575061 7.053776 8.279941 6.615472 5.505195 30 C 7.528947 7.979813 9.398252 7.657093 6.297704 31 C 8.912520 9.315689 10.705812 8.968463 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898700 4.205174 3.013707 35 H 2.156734 4.157006 3.525813 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724733 38 H 3.224586 2.440771 2.697632 3.754804 3.745021 39 H 3.719523 3.919079 2.131040 3.554159 4.901273 40 H 5.164355 5.043937 3.425743 5.676774 6.473865 41 H 5.594657 5.741794 3.423487 5.334121 6.994420 42 H 4.941539 2.862908 3.749452 6.235348 5.514704 43 H 4.949763 5.344546 7.149276 5.826936 3.494838 44 H 6.458263 4.454275 4.801497 7.240112 7.034434 45 H 6.335084 6.866058 8.578388 6.859833 4.841216 46 H 4.560336 5.158790 6.151002 4.602049 3.712584 47 H 8.289509 8.732526 10.400811 8.605167 6.867503 48 H 7.044922 7.487012 8.529241 6.954256 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394157 4.197560 6.839898 4.125323 4.818354 22 C 6.637262 7.242008 1.368108 7.991676 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742086 1.474970 9.246086 9.113560 25 C 4.527233 4.172309 7.361973 5.128013 4.806487 26 C 9.113408 9.103344 2.508847 10.476021 10.470326 27 C 8.079065 7.506718 2.481873 9.378410 8.881029 28 C 10.306388 10.094895 3.779219 11.661058 11.474068 29 C 9.400934 8.676615 3.761310 10.682297 10.038912 30 C 10.435762 9.905003 4.267204 11.755366 11.279617 31 C 11.788896 11.129898 5.705713 13.093351 12.493634 32 H 2.764008 3.827944 4.316423 3.978456 4.790762 33 H 4.121786 4.472363 3.626688 5.449166 5.724481 34 H 2.942637 4.214238 4.642649 4.232651 5.214965 35 H 4.577621 3.786320 4.055878 5.598616 4.952843 36 H 3.417943 2.943274 5.331433 4.193473 3.797782 37 H 4.595756 4.579259 4.296010 5.552196 5.533387 38 H 3.969433 2.874383 4.901448 5.023340 4.187874 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323638 4.699987 7.061408 3.989010 5.211847 43 H 7.551033 8.276481 2.211949 8.896377 9.535874 44 H 5.402233 4.693556 8.106448 5.875239 5.211912 45 H 9.239825 9.497024 2.735935 10.604709 10.837896 46 H 7.305296 6.537642 2.666694 8.560528 7.901780 47 H 11.245066 11.129998 4.657203 12.608263 12.507579 48 H 9.738720 8.758988 4.631820 10.965080 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763840 8.815017 0.000000 24 C 7.894104 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228545 8.128337 0.000000 26 C 8.980130 3.028773 11.066725 1.400548 9.295091 27 C 8.047130 3.765216 9.704327 1.400289 7.931175 28 C 10.048188 4.410190 12.167559 2.421230 10.159205 29 C 9.221502 4.947469 10.938254 2.420434 8.923960 30 C 10.157349 5.207352 12.109940 2.792413 9.990677 31 C 11.415366 6.621859 13.386671 4.230940 11.103757 32 H 4.775936 4.234028 4.824289 5.696455 5.927205 33 H 3.249916 3.800404 6.104908 4.647124 3.886485 34 H 2.646206 4.410910 5.194181 5.927470 4.133393 35 H 6.317099 4.857265 5.723630 4.842777 6.503507 36 H 5.993536 5.800001 4.322658 6.365259 6.457586 37 H 6.880157 4.686019 5.939094 5.334313 7.534550 38 H 3.771892 5.611246 5.075621 5.596459 3.255604 39 H 4.695337 7.212741 3.374477 7.350500 4.263928 40 H 4.572072 8.505813 2.162048 9.972982 5.820634 41 H 5.659571 9.383925 2.139944 9.782487 5.328588 42 H 1.081186 6.830498 4.884071 8.231103 3.149098 43 H 7.528480 1.079716 9.783719 2.942528 8.467952 44 H 3.131976 8.537502 5.763337 8.743886 1.080287 45 H 9.133823 2.734616 11.312910 2.160692 9.671351 46 H 7.397585 4.023472 8.789957 2.144554 7.166093 47 H 10.926257 5.077215 13.163931 3.406425 11.098918 48 H 9.545802 5.889414 11.089648 3.405707 9.021098 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755068 4.908992 6.846543 6.150366 7.016357 34 H 6.962560 6.385366 8.189931 7.704142 8.516609 35 H 6.162558 4.636109 7.099718 5.818029 6.952364 36 H 7.643242 6.328628 8.696042 7.561447 8.660592 37 H 6.466068 5.532122 7.557645 6.772074 7.691286 38 H 6.936988 5.226507 7.792182 6.311369 7.520280 39 H 8.741369 6.936240 9.624968 8.014143 9.302232 40 H 11.144695 10.212319 12.378219 11.543042 12.560932 41 H 11.163371 9.420708 12.093968 10.500027 11.792788 42 H 9.247474 8.547071 10.396210 9.777036 10.636736 43 H 2.923157 4.302694 4.254192 5.302103 5.282166 44 H 9.916602 8.402477 10.679096 9.284996 10.390054 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339931 3.341164 0.000000 34 H 9.893801 2.573861 1.783483 0.000000 35 H 8.200743 3.061796 4.238094 4.687727 0.000000 36 H 9.943486 2.509400 4.736686 4.532746 1.778523 37 H 9.003753 2.491902 4.900987 4.835081 1.775137 38 H 8.697807 4.037876 2.548374 3.499531 3.434281 39 H 10.458425 4.277051 4.511723 4.671528 3.439441 40 H 13.925415 4.518388 6.127529 4.698697 6.488551 41 H 12.943040 5.762696 6.580690 6.223675 5.501802 42 H 11.942058 4.683701 3.643015 2.539146 6.703812 43 H 6.625247 5.171891 4.617357 5.172910 5.919775 44 H 11.413944 6.866887 4.775141 5.184956 7.118376 45 H 4.588771 6.832742 5.972503 6.974440 6.619806 46 H 4.605526 5.574613 4.396591 5.879910 3.792298 47 H 2.671225 8.955802 7.747505 9.034584 8.115530 48 H 2.672553 8.056064 6.631170 8.241817 6.046520 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791467 0.000000 39 H 3.052548 4.605692 2.415216 0.000000 40 H 5.022563 6.229370 5.996731 4.954909 0.000000 41 H 4.444069 6.216190 4.751087 2.506493 4.295010 42 H 6.219106 6.998018 4.581575 5.354621 4.198478 43 H 6.846022 5.664850 6.588524 8.267684 9.343645 44 H 7.141374 8.294927 3.774562 4.628927 6.596031 45 H 7.947495 6.666692 7.464460 9.246997 11.185463 46 H 5.505030 4.936381 4.298994 5.911029 9.446102 47 H 9.679172 8.465163 8.829150 10.685876 13.288418 48 H 7.813036 7.194290 6.398703 7.991239 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138545 0.000000 43 H 10.425419 7.478795 0.000000 44 H 5.536345 4.164860 9.324056 0.000000 45 H 11.601784 9.278625 2.277369 10.372186 0.000000 46 H 8.396528 7.964863 4.766836 7.606827 4.292403 47 H 13.148091 11.227634 4.714404 11.628763 2.464818 48 H 10.444473 10.192791 6.321577 9.266643 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957851163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2127 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2966. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 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 -0.000000057 -0.000002964 -0.000001644 2 9 -0.000000060 -0.000002269 -0.000001170 3 9 0.000000132 0.000001162 -0.000001385 4 8 0.000000040 0.000001319 0.000000364 5 7 -0.000000128 -0.000001233 0.000002267 6 7 0.000000119 -0.000000167 -0.000000944 7 7 -0.000000082 0.000000244 0.000003205 8 7 -0.000000236 -0.000001136 0.000003733 9 7 0.000000028 0.000002567 0.000001528 10 6 0.000000012 0.000000009 -0.000000097 11 6 0.000000075 -0.000000390 -0.000001699 12 6 -0.000000106 -0.000001263 0.000001013 13 6 0.000000000 0.000000309 -0.000000441 14 6 0.000000205 0.000000963 -0.000002767 15 6 0.000000022 -0.000001012 -0.000001398 16 6 -0.000000032 -0.000000837 -0.000000880 17 6 0.000000153 0.000001816 -0.000000350 18 6 -0.000000007 -0.000001057 -0.000000772 19 6 0.000000129 -0.000000577 -0.000001274 20 6 0.000000079 0.000002097 -0.000000688 21 6 -0.000000238 -0.000001765 0.000002664 22 6 -0.000000010 -0.000002602 -0.000001178 23 6 0.000000119 0.000000880 -0.000000969 24 6 -0.000000034 -0.000000303 -0.000000341 25 6 -0.000000487 0.000000151 0.000004262 26 6 -0.000000043 -0.000001064 -0.000000397 27 6 0.000000045 0.000001223 0.000000227 28 6 -0.000000040 -0.000000363 0.000000162 29 6 -0.000000020 0.000001956 0.000000692 30 6 0.000000023 0.000001187 0.000000646 31 6 0.000000065 0.000001954 0.000001125 32 1 0.000000083 -0.000001315 -0.000002238 33 1 -0.000000144 -0.000001297 0.000001400 34 1 -0.000000155 -0.000002406 0.000000477 35 1 0.000000250 0.000001900 -0.000002272 36 1 0.000000240 0.000001418 -0.000003008 37 1 0.000000273 0.000000646 -0.000003868 38 1 -0.000000024 0.000001495 0.000001474 39 1 0.000000158 0.000002735 -0.000000055 40 1 0.000000042 -0.000001526 -0.000001604 41 1 0.000000183 0.000003253 -0.000000568 42 1 -0.000000307 -0.000002958 0.000002227 43 1 -0.000000110 -0.000003513 -0.000001044 44 1 -0.000000242 0.000000943 0.000004978 45 1 -0.000000048 -0.000002252 -0.000000771 46 1 0.000000087 0.000001819 0.000000228 47 1 -0.000000037 -0.000000938 0.000000082 48 1 0.000000086 0.000003160 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001451 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 0.000000041 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= -8.19D-12 DEPred=-1.62D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00282 0.00372 0.00383 0.00611 0.00784 Eigenvalues --- 0.00899 0.01156 0.01348 0.01497 0.01513 Eigenvalues --- 0.01734 0.01839 0.01944 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02209 0.02214 0.02230 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02282 0.02326 0.02480 Eigenvalues --- 0.02511 0.02674 0.02837 0.03384 0.04049 Eigenvalues --- 0.04684 0.04899 0.05266 0.05530 0.05597 Eigenvalues --- 0.05652 0.05844 0.05980 0.06632 0.06780 Eigenvalues --- 0.07505 0.08311 0.08421 0.09314 0.12673 Eigenvalues --- 0.14720 0.15514 0.15944 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16065 0.16097 0.16262 0.16685 0.17194 Eigenvalues --- 0.17766 0.19794 0.21181 0.21970 0.22312 Eigenvalues --- 0.22638 0.23120 0.23498 0.24091 0.24152 Eigenvalues --- 0.24484 0.24806 0.24937 0.25031 0.25120 Eigenvalues --- 0.25742 0.25910 0.26146 0.26576 0.27835 Eigenvalues --- 0.28651 0.29007 0.29446 0.30332 0.31674 Eigenvalues --- 0.32709 0.33427 0.34115 0.34415 0.34542 Eigenvalues --- 0.34568 0.34582 0.34811 0.35110 0.35267 Eigenvalues --- 0.35466 0.35484 0.35551 0.35627 0.35652 Eigenvalues --- 0.35719 0.35917 0.36037 0.36141 0.36386 Eigenvalues --- 0.37597 0.40017 0.41537 0.42194 0.42842 Eigenvalues --- 0.43222 0.44071 0.44752 0.45869 0.46532 Eigenvalues --- 0.46670 0.46872 0.47528 0.47549 0.47921 Eigenvalues --- 0.48221 0.49659 0.50212 0.51536 0.52763 Eigenvalues --- 0.53027 0.53898 0.56025 0.56897 0.61661 Eigenvalues --- 0.64650 0.71266 1.30702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.91937010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82116255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 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0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.690712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575281 2.611119 2 9 0 -3.549015 -0.892830 1.752689 3 9 0 -6.948403 -0.977036 -1.461324 4 8 0 -0.786722 0.285425 -1.240527 5 7 0 -2.176574 2.001767 0.771947 6 7 0 1.562167 -1.048758 0.241950 7 7 0 -1.970176 2.735669 -0.340507 8 7 0 -3.793261 3.475004 0.761661 9 7 0 8.674537 0.822550 -1.718252 10 6 0 -1.503633 -0.190089 -0.129143 11 6 0 -0.871356 -1.552359 0.278038 12 6 0 -1.367119 0.826954 1.029340 13 6 0 -2.977648 -0.400926 -0.488530 14 6 0 -0.777683 -2.496311 -0.923289 15 6 0 0.491061 -1.368090 0.895015 16 6 0 -3.933643 -0.747352 0.463662 17 6 0 -3.427256 -0.257162 -1.801616 18 6 0 2.658346 -0.942789 1.073578 19 6 0 -5.271761 -0.946252 0.173251 20 6 0 -4.761806 -0.448903 -2.146723 21 6 0 -3.273825 2.445876 1.406090 22 6 0 2.401171 -1.189166 2.394517 23 6 0 -5.660468 -0.789927 -1.148807 24 6 0 3.961480 -0.574991 0.488683 25 6 0 -2.963024 3.608050 -0.300708 26 6 0 5.147302 -0.667944 1.228088 27 6 0 4.015770 -0.122085 -0.835228 28 6 0 6.361373 -0.307466 0.665595 29 6 0 5.226177 0.239316 -1.407616 30 6 0 6.402984 0.149094 -0.656887 31 6 0 7.661385 0.522239 -1.245572 32 1 0 -1.530174 -1.985189 1.038837 33 1 0 -0.318859 1.128059 1.100288 34 1 0 -1.690839 0.404726 1.980782 35 1 0 -0.106674 -2.071770 -1.670544 36 1 0 -1.762971 -2.646172 -1.370727 37 1 0 -0.385891 -3.465414 -0.607104 38 1 0 -1.007171 1.226945 -1.351373 39 1 0 -2.700789 0.003009 -2.562540 40 1 0 -5.980662 -1.210168 0.947696 41 1 0 -5.109336 -0.338283 -3.166636 42 1 0 -3.641039 1.995449 2.317809 43 1 0 3.078631 -1.157039 3.234637 44 1 0 -3.084629 4.365030 -1.061769 45 1 0 5.127638 -1.037502 2.247872 46 1 0 3.095190 -0.057220 -1.403556 47 1 0 7.278752 -0.382282 1.238553 48 1 0 5.267612 0.592410 -2.431940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969750 3.350244 6.052364 2.987904 0.000000 6 N 2.561670 5.332056 8.679636 3.081406 4.854358 7 N 5.886817 4.476628 6.310558 2.866059 1.348617 8 N 7.035508 4.485506 5.892134 4.818864 2.187284 9 N 9.349405 12.822058 15.728344 9.488528 11.195458 10 C 3.804286 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127208 6.347194 2.385509 3.818292 12 C 3.566925 2.870811 6.372481 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172804 6.377732 2.799782 5.006339 15 C 1.746747 4.157366 7.813507 2.987873 4.299693 16 C 5.211784 1.353031 3.584286 3.724781 3.277191 17 C 6.212564 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244599 9.935620 4.328059 5.669026 19 C 6.519921 2.337805 2.341775 4.861211 4.316183 20 C 7.362228 4.107718 2.351574 4.142671 4.605198 21 C 5.809656 3.367910 5.782812 4.225850 1.342880 22 C 1.716806 5.992033 10.115683 5.054763 5.811242 23 C 7.466654 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622747 11.090073 5.126004 6.663005 25 C 7.005430 4.981741 6.184924 4.081591 2.085483 26 C 4.705203 8.715027 12.394941 6.497355 7.808623 27 C 4.970295 8.032268 11.015263 4.836762 6.740837 28 C 6.079880 9.987002 13.495268 7.421597 8.845362 29 C 6.288639 9.395385 12.235309 6.015397 7.915646 30 C 6.759822 10.292421 13.422922 7.214645 8.892850 31 C 8.194242 11.690383 14.688100 8.451428 10.151100 32 H 2.793711 2.403862 6.051809 3.302107 4.047825 33 H 3.273682 3.865686 7.412432 2.531471 2.079010 34 H 3.199773 2.277826 6.434232 3.347909 2.061010 35 H 4.393190 4.995812 6.931917 2.490733 5.181116 36 H 4.824824 4.002485 5.448205 3.092616 5.134730 37 H 3.899060 4.710856 7.070240 3.825008 5.915945 38 H 5.158965 4.537578 6.337811 0.973316 2.544866 39 H 6.411981 4.488120 4.496154 2.343315 3.922836 40 H 6.935435 2.581013 2.606577 5.831134 4.981817 41 H 8.315995 5.190557 2.588100 4.773247 5.439610 42 H 5.661356 2.944483 5.835766 4.871659 2.129410 43 H 2.453882 6.796445 11.073656 6.086769 6.607578 44 H 7.963905 5.981799 6.605003 4.685670 3.126034 45 H 4.432968 8.691976 12.632995 6.992763 8.047797 46 H 4.894650 7.403079 10.085790 3.900414 6.063311 47 H 6.784592 10.851983 14.493275 8.464252 9.762408 48 H 7.113972 9.871675 12.354606 6.178080 8.226001 6 7 8 9 10 6 N 0.000000 7 N 5.209472 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902666 12.985819 0.000000 10 C 3.205332 2.970252 4.412350 10.351128 0.000000 11 C 2.485347 4.469584 5.834878 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410771 1.547609 13 C 4.643619 3.297748 4.153437 11.780600 1.531774 14 C 2.987991 5.397712 6.898505 10.049442 2.544864 15 C 1.294501 4.942170 6.467516 8.865514 2.532862 16 C 5.508532 4.078397 4.235186 12.891530 2.562598 17 C 5.449507 3.635238 4.542402 12.150149 2.549900 18 C 1.380016 6.078973 7.825435 6.863329 4.397177 19 C 6.835042 4.972017 4.698904 14.184699 3.855128 20 C 6.786621 4.604032 4.979340 13.503167 3.841003 21 C 6.079022 2.198654 1.320684 12.456326 3.526872 22 C 2.314560 6.480228 7.924121 7.766402 4.755471 23 C 7.359868 5.167342 5.032493 14.436646 4.321898 24 C 2.458056 6.843433 8.752885 5.388561 5.513377 25 C 6.515957 1.322263 1.354851 12.049950 4.072483 26 C 3.737738 8.043853 9.864849 4.831551 6.804804 27 C 2.835349 6.651546 8.744717 4.834892 5.564799 28 C 4.874564 8.926793 10.836647 3.508616 7.905929 29 C 4.219618 7.691424 9.824750 3.511104 6.863616 30 C 5.067176 8.769281 10.818381 2.596150 7.931466 31 C 6.471570 9.923980 11.998197 1.157623 9.260204 32 H 3.327837 4.937884 5.917102 10.937142 2.141791 33 H 3.002255 2.717931 4.206458 9.429670 2.157013 34 H 3.964618 3.301471 3.915743 11.013558 2.200144 35 H 2.736644 5.324764 7.090363 9.246028 2.805020 36 H 4.026040 5.483475 6.792492 11.004289 2.764259 37 H 3.218081 6.405815 7.851949 10.085269 3.493644 38 H 3.784046 2.055596 4.157040 9.697093 1.936054 39 H 5.210007 3.597034 4.929357 11.436018 2.718803 40 H 7.577493 5.771749 5.173989 15.033765 4.716347 41 H 7.525435 5.224031 5.630695 13.908289 4.716928 42 H 6.375715 3.225888 2.152638 13.013029 3.915693 43 H 3.356719 7.309261 8.648372 7.730721 5.766035 44 H 7.252689 2.101676 2.149233 12.298704 4.911053 45 H 4.091019 8.444850 10.107125 5.636526 7.095214 46 H 2.457844 5.881176 8.038379 5.657044 4.773987 47 H 5.840955 9.887251 11.734375 3.484614 8.890322 48 H 4.855249 7.832830 10.030347 3.488475 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865563 4.488807 17 C 3.540497 3.665213 1.395353 3.578475 4.884587 18 C 3.669231 4.397536 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878711 5.823144 20 C 4.715155 4.820694 2.436212 4.643480 6.139193 21 C 4.798983 2.529501 3.432432 6.006825 5.383484 22 C 3.914182 4.486475 6.153452 4.777194 2.434962 23 C 5.054976 5.078531 2.790128 5.177277 6.507903 24 C 4.935173 5.536401 7.009761 5.305168 3.583004 25 C 5.598200 3.471374 4.013401 6.513567 6.174336 26 C 6.157031 6.686696 8.308603 6.563292 4.720352 27 C 5.212393 5.775187 7.007556 5.349944 4.119446 28 C 7.349309 7.819771 9.410529 7.634247 5.969767 29 C 6.575061 7.053767 8.279937 6.615479 5.505196 30 C 7.528947 7.979810 9.398251 7.657096 6.297704 31 C 8.912520 9.315684 10.705810 8.968466 7.718096 32 H 1.095536 2.816882 2.633993 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176296 2.632274 34 H 2.720490 1.090097 2.898699 4.205175 3.013711 35 H 2.156734 4.157006 3.525814 1.090357 2.726637 36 H 2.170214 4.240238 2.700896 1.092451 3.442054 37 H 2.163085 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440769 2.697636 3.754805 3.745019 39 H 3.719526 3.919077 2.131040 3.554164 4.901276 40 H 5.164353 5.043938 3.425743 5.676772 6.473864 41 H 5.594660 5.741792 3.423487 5.334126 6.994423 42 H 4.941533 2.862908 3.749432 6.235338 5.514707 43 H 4.949763 5.344554 7.149279 5.826934 3.494838 44 H 6.458262 4.454274 4.801499 7.240109 7.034431 45 H 6.335082 6.866068 8.578391 6.859826 4.841214 46 H 4.560338 5.158774 6.150997 4.602061 3.712586 47 H 8.289508 8.732532 10.400813 8.605163 6.867502 48 H 7.044923 7.486998 8.529236 6.954266 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394147 4.197539 6.839903 4.125309 4.818331 22 C 6.637263 7.242011 1.368108 7.991678 8.513465 23 C 2.363005 2.386888 8.611913 1.386856 1.385542 24 C 7.897044 7.742087 1.474970 9.246085 9.113561 25 C 4.527238 4.172302 7.361970 5.128018 4.806481 26 C 9.113408 9.103346 2.508847 10.476021 10.470328 27 C 8.079061 7.506716 2.481873 9.378407 8.881029 28 C 10.306388 10.094896 3.779219 11.661058 11.474069 29 C 9.400930 8.676614 3.761310 10.682294 10.038911 30 C 10.435760 9.905002 4.267204 11.755364 11.279617 31 C 11.788894 11.129897 5.705713 13.093349 12.493633 32 H 2.764007 3.827947 4.316423 3.978455 4.790764 33 H 4.121787 4.472362 3.626689 5.449166 5.724480 34 H 2.942636 4.214235 4.642653 4.232648 5.214961 35 H 4.577620 3.786323 4.055878 5.598615 4.952847 36 H 3.417940 2.943277 5.331433 4.193472 3.797786 37 H 4.595753 4.579262 4.296011 5.552194 5.533390 38 H 3.969437 2.874387 4.901444 5.023344 4.187879 39 H 3.352740 1.083720 6.544938 3.872409 2.150564 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323618 4.699960 7.061417 3.988983 5.211815 43 H 7.551035 8.276484 2.211949 8.896379 9.535877 44 H 5.402241 4.693552 8.106443 5.875248 5.211910 45 H 9.239827 9.497026 2.735935 10.604711 10.837898 46 H 7.305291 6.537640 2.666694 8.560524 7.901779 47 H 11.245067 11.130000 4.657202 12.608264 12.507581 48 H 9.738714 8.758985 4.631820 10.965076 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811468 0.000000 23 C 4.763821 8.815019 0.000000 24 C 7.894106 2.538500 9.762657 0.000000 25 C 2.088158 7.684537 5.228544 8.128329 0.000000 26 C 8.980141 3.028773 11.066726 1.400548 9.295093 27 C 8.047119 3.765215 9.704325 1.400289 7.931153 28 C 10.048197 4.410190 12.167559 2.421230 10.159203 29 C 9.221490 4.947468 10.938252 2.420434 8.923936 30 C 10.157347 5.207352 12.109939 2.792412 9.990663 31 C 11.415363 6.621859 13.386670 4.230939 11.103741 32 H 4.775933 4.234028 4.824290 5.696454 5.927206 33 H 3.249920 3.800410 6.104907 4.647122 3.886484 34 H 2.646207 4.410919 5.194177 5.927471 4.133393 35 H 6.317092 4.857263 5.723632 4.842777 6.503503 36 H 5.993525 5.800000 4.322659 6.365260 6.457582 37 H 6.880150 4.686016 5.939095 5.334316 7.534547 38 H 3.771885 5.611246 5.075626 5.596453 3.255598 39 H 4.695316 7.212745 3.374477 7.350502 4.263915 40 H 4.572062 8.505813 2.162048 9.972981 5.820642 41 H 5.659546 9.383929 2.139944 9.782489 5.328578 42 H 1.081186 6.830517 4.884039 8.231110 3.149098 43 H 7.528498 1.079716 9.783722 2.942528 8.467960 44 H 3.131976 8.537505 5.763341 8.743876 1.080287 45 H 9.133844 2.734617 11.312912 2.160692 9.671362 46 H 7.397564 4.023471 8.789955 2.144554 7.166062 47 H 10.926272 5.077215 13.163931 3.406425 11.098922 48 H 9.545782 5.889413 11.089645 3.405707 9.021065 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143351 8.076545 7.522089 8.388423 33 H 5.755074 4.908980 6.846546 6.150355 7.016353 34 H 6.962567 6.385360 8.189936 7.704136 8.516608 35 H 6.162554 4.636116 7.099715 5.818036 6.952366 36 H 7.643238 6.328634 8.696040 7.561453 8.660594 37 H 6.466065 5.532134 7.557643 6.772086 7.691292 38 H 6.936986 5.226493 7.792177 6.311355 7.520271 39 H 8.741371 6.936239 9.624969 8.014142 9.302233 40 H 11.144695 10.212316 12.378219 11.543038 12.560930 41 H 11.163373 9.420709 12.093970 10.500028 11.792789 42 H 9.247492 8.547065 10.396225 9.777030 10.636740 43 H 2.923158 4.302692 4.254192 5.302101 5.282165 44 H 9.916600 8.402451 10.679090 9.284967 10.390036 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341164 0.000000 34 H 9.893799 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238094 4.687728 0.000000 36 H 9.943489 2.509401 4.736686 4.532746 1.778523 37 H 9.003759 2.491901 4.900988 4.835083 1.775137 38 H 8.697797 4.037876 2.548371 3.499529 3.434281 39 H 10.458425 4.277054 4.511722 4.671525 3.439447 40 H 13.925412 4.518386 6.127529 4.698695 6.488549 41 H 12.943040 5.762699 6.580689 6.223672 5.501807 42 H 11.942061 4.683695 3.643022 2.539147 6.703803 43 H 6.625246 5.171890 4.617365 5.172920 5.919773 44 H 11.413923 6.866889 4.775139 5.184957 7.118372 45 H 4.588771 6.832740 5.972515 6.974452 6.619798 46 H 4.605526 5.574615 4.396572 5.879898 3.792312 47 H 2.671226 8.955801 7.747512 9.034592 8.115525 48 H 2.672553 8.056066 6.631154 8.241807 6.046530 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791467 0.000000 39 H 3.052553 4.605697 2.415219 0.000000 40 H 5.022560 6.229366 5.996736 4.954909 0.000000 41 H 4.444074 6.216195 4.751091 2.506494 4.295010 42 H 6.219090 6.998009 4.581567 5.354596 4.198455 43 H 6.846021 5.664846 6.588525 8.267688 9.343646 44 H 7.141371 8.294924 3.774557 4.628917 6.596043 45 H 7.947488 6.666682 7.464461 9.246999 11.185464 46 H 5.505041 4.936400 4.298973 5.911027 9.446098 47 H 9.679168 8.465158 8.829148 10.685878 13.288418 48 H 7.813045 7.194307 6.398685 7.991236 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138512 0.000000 43 H 10.425423 7.478819 0.000000 44 H 5.536340 4.164860 9.324062 0.000000 45 H 11.601786 9.278652 2.277372 10.372194 0.000000 46 H 8.396528 7.964847 4.766834 7.606791 4.292403 47 H 13.148093 11.227655 4.714405 11.628763 2.464818 48 H 10.444473 10.192777 6.321575 9.266605 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959820932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2040 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 824. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 998. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000002908 -0.000001599 2 9 -0.000000025 -0.000002297 -0.000000973 3 9 0.000000183 0.000001158 -0.000001349 4 8 0.000000075 0.000001363 0.000000498 5 7 -0.000000288 -0.000000940 0.000002142 6 7 -0.000000029 -0.000000234 -0.000001020 7 7 -0.000000351 0.000000094 0.000002974 8 7 -0.000000232 -0.000001071 0.000004065 9 7 -0.000000003 0.000002524 0.000001584 10 6 0.000000065 0.000000035 -0.000000271 11 6 0.000000080 -0.000000373 -0.000001754 12 6 -0.000000008 -0.000001333 0.000001031 13 6 0.000000089 0.000000403 -0.000000586 14 6 0.000000223 0.000000989 -0.000002792 15 6 0.000000114 -0.000001013 -0.000001466 16 6 0.000000093 -0.000000809 -0.000000938 17 6 0.000000017 0.000001786 -0.000000399 18 6 -0.000000035 -0.000001055 -0.000000817 19 6 -0.000000096 -0.000000610 -0.000001286 20 6 0.000000221 0.000002098 -0.000000586 21 6 -0.000000273 -0.000001856 0.000002863 22 6 -0.000000097 -0.000002624 -0.000001050 23 6 0.000000104 0.000000924 -0.000001219 24 6 0.000000033 -0.000000290 -0.000000299 25 6 -0.000000099 0.000000028 0.000004099 26 6 0.000000041 -0.000001023 -0.000000347 27 6 0.000000067 0.000001215 0.000000123 28 6 -0.000000049 -0.000000264 0.000000027 29 6 0.000000163 0.000001917 0.000000710 30 6 0.000000040 0.000001172 0.000000670 31 6 -0.000000044 0.000001961 0.000001114 32 1 0.000000048 -0.000001325 -0.000002208 33 1 -0.000000144 -0.000001299 0.000001411 34 1 -0.000000172 -0.000002444 0.000000527 35 1 0.000000222 0.000001885 -0.000002242 36 1 0.000000263 0.000001418 -0.000002993 37 1 0.000000277 0.000000650 -0.000003868 38 1 -0.000000066 0.000001420 0.000001475 39 1 0.000000100 0.000002698 0.000000021 40 1 0.000000010 -0.000001535 -0.000001556 41 1 0.000000203 0.000003231 -0.000000490 42 1 -0.000000270 -0.000002920 0.000002200 43 1 -0.000000101 -0.000003499 -0.000001019 44 1 -0.000000276 0.000000984 0.000004954 45 1 -0.000000073 -0.000002196 -0.000000767 46 1 0.000000040 0.000001765 0.000000216 47 1 -0.000000076 -0.000000889 0.000000088 48 1 0.000000078 0.000003088 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001446 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 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= 3.50D-11 DEPred=-4.69D-12 R=-7.46D+00 Trust test=-7.46D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00333 0.00436 0.00652 0.00783 Eigenvalues --- 0.00917 0.01146 0.01360 0.01499 0.01516 Eigenvalues --- 0.01751 0.01847 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02157 0.02185 0.02191 0.02199 Eigenvalues --- 0.02210 0.02214 0.02231 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02285 0.02335 0.02487 Eigenvalues --- 0.02512 0.02680 0.02837 0.03410 0.04048 Eigenvalues --- 0.04673 0.04895 0.05272 0.05533 0.05609 Eigenvalues --- 0.05652 0.05856 0.05982 0.06689 0.06826 Eigenvalues --- 0.07547 0.08362 0.08434 0.09326 0.12693 Eigenvalues --- 0.14725 0.15568 0.15938 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16006 0.16009 0.16011 Eigenvalues --- 0.16070 0.16098 0.16260 0.16631 0.17231 Eigenvalues --- 0.17730 0.19814 0.21190 0.21974 0.22317 Eigenvalues --- 0.22640 0.23160 0.23508 0.24079 0.24164 Eigenvalues --- 0.24409 0.24765 0.24934 0.25018 0.25124 Eigenvalues --- 0.25828 0.25914 0.26116 0.26562 0.27850 Eigenvalues --- 0.28714 0.29010 0.29462 0.30371 0.31680 Eigenvalues --- 0.32675 0.33442 0.34149 0.34417 0.34546 Eigenvalues --- 0.34551 0.34582 0.34767 0.35070 0.35255 Eigenvalues --- 0.35463 0.35484 0.35555 0.35620 0.35632 Eigenvalues --- 0.35714 0.35925 0.36033 0.36146 0.36364 Eigenvalues --- 0.37672 0.40027 0.41525 0.42179 0.42849 Eigenvalues --- 0.43249 0.44086 0.44868 0.45864 0.46572 Eigenvalues --- 0.46673 0.46887 0.47527 0.47576 0.47888 Eigenvalues --- 0.48215 0.49671 0.50202 0.51724 0.52789 Eigenvalues --- 0.53077 0.53926 0.56171 0.56913 0.61650 Eigenvalues --- 0.64611 0.71166 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.49264034D-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= 2.01306951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53767 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91579 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12457 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00001 0.00001 3.12540 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87869 D6 -0.79970 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32432 -0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02912 0.00000 0.00000 0.00004 0.00004 3.02916 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02245 0.00000 0.00000 0.00002 0.00002 -1.02242 D11 1.05203 0.00000 0.00000 0.00003 0.00003 1.05206 D12 3.12374 0.00000 0.00000 0.00003 0.00003 3.12377 D13 1.96210 0.00000 0.00000 0.00008 0.00008 1.96218 D14 -2.24661 0.00000 0.00000 0.00008 0.00008 -2.24653 D15 -0.17489 0.00000 0.00000 0.00008 0.00008 -0.17482 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01891 -0.00000 0.00000 -0.00005 -0.00005 -3.01896 D19 0.12769 -0.00000 0.00000 -0.00005 -0.00005 0.12764 D20 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 -0.00000 0.00000 0.00001 0.00001 -0.90656 D31 1.24125 0.00000 0.00000 0.00001 0.00001 1.24126 D32 -2.99130 -0.00000 0.00000 0.00001 0.00001 -2.99129 D33 -2.97252 0.00000 0.00000 0.00001 0.00001 -2.97251 D34 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82470 D35 1.22593 0.00000 0.00000 0.00001 0.00001 1.22594 D36 1.18726 -0.00000 0.00000 0.00001 0.00001 1.18727 D37 -2.94811 0.00000 0.00000 0.00001 0.00001 -2.94810 D38 -0.89748 -0.00000 0.00000 0.00001 0.00001 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94359 -0.00000 0.00000 0.00000 0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03431 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00001 0.00001 -0.92687 D53 2.21863 0.00000 0.00000 0.00001 0.00001 2.21864 D54 1.11029 -0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 -0.00000 -0.00000 1.86290 D64 -1.27582 -0.00000 0.00000 0.00000 0.00000 -1.27582 D65 -2.26158 -0.00000 0.00000 0.00000 0.00000 -2.26158 D66 0.88288 0.00000 0.00000 0.00001 0.00001 0.88289 D67 -0.17224 -0.00000 0.00000 0.00000 0.00000 -0.17224 D68 2.97222 0.00000 0.00000 0.00001 0.00001 2.97222 D69 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13638 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D74 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13372 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00615 D86 -3.12511 0.00000 0.00000 -0.00001 -0.00001 -3.12512 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 0.00000 -0.00008 -0.00008 -2.95253 D90 0.18958 -0.00000 0.00000 -0.00008 -0.00008 0.18950 D91 0.19923 -0.00000 0.00000 -0.00009 -0.00009 0.19914 D92 -2.94194 -0.00000 0.00000 -0.00008 -0.00008 -2.94202 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00001 -0.00001 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.135521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575304 2.611099 2 9 0 -3.549008 -0.892835 1.752680 3 9 0 -6.948412 -0.977040 -1.461317 4 8 0 -0.786730 0.285424 -1.240547 5 7 0 -2.176571 2.001756 0.771948 6 7 0 1.562163 -1.048761 0.241939 7 7 0 -1.970200 2.735652 -0.340514 8 7 0 -3.793201 3.475055 0.761746 9 7 0 8.674539 0.822556 -1.718234 10 6 0 -1.503636 -0.190094 -0.129161 11 6 0 -0.871360 -1.552366 0.278012 12 6 0 -1.367115 0.826941 1.029327 13 6 0 -2.977653 -0.400930 -0.488542 14 6 0 -0.777684 -2.496312 -0.923321 15 6 0 0.491056 -1.368101 0.894995 16 6 0 -3.933643 -0.747354 0.463655 17 6 0 -3.427267 -0.257165 -1.801626 18 6 0 2.658339 -0.942793 1.073572 19 6 0 -5.271763 -0.946255 0.173251 20 6 0 -4.761819 -0.448906 -2.146726 21 6 0 -3.273771 2.445907 1.406148 22 6 0 2.401158 -1.189184 2.394508 23 6 0 -5.660476 -0.789930 -1.148806 24 6 0 3.961475 -0.574990 0.488683 25 6 0 -2.963014 3.608071 -0.300664 26 6 0 5.147282 -0.667855 1.228122 27 6 0 4.015781 -0.122167 -0.835256 28 6 0 6.361354 -0.307377 0.665634 29 6 0 5.226190 0.239233 -1.407640 30 6 0 6.402983 0.149097 -0.656877 31 6 0 7.661386 0.522244 -1.245557 32 1 0 -1.530179 -1.985201 1.038808 33 1 0 -0.318853 1.128044 1.100273 34 1 0 -1.690832 0.404706 1.980767 35 1 0 -0.106674 -2.071764 -1.670572 36 1 0 -1.762970 -2.646171 -1.370761 37 1 0 -0.385890 -3.465416 -0.607142 38 1 0 -1.007187 1.226943 -1.351390 39 1 0 -2.700803 0.003008 -2.562553 40 1 0 -5.980659 -1.210172 0.947699 41 1 0 -5.109354 -0.338287 -3.166637 42 1 0 -3.640959 1.995494 2.317885 43 1 0 3.078615 -1.157069 3.234631 44 1 0 -3.084630 4.365055 -1.061719 45 1 0 5.127607 -1.037340 2.247933 46 1 0 3.095213 -0.057367 -1.403610 47 1 0 7.278721 -0.382124 1.238621 48 1 0 5.267638 0.592261 -2.431986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429331 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542662 4.240033 6.293559 0.000000 5 N 4.969741 3.350235 6.052369 2.987907 0.000000 6 N 2.561669 5.332046 8.679638 3.081414 4.854348 7 N 5.886820 4.476608 6.310537 2.866056 1.348616 8 N 7.035486 4.485537 5.892242 4.818899 2.187283 9 N 9.349408 12.822048 15.728355 9.488536 11.195451 10 C 3.804285 2.866830 5.660345 1.405436 2.463544 11 C 2.836916 3.127208 6.347191 2.385510 3.818290 12 C 3.566918 2.870805 6.372482 2.404665 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829040 14 C 3.956145 4.172812 6.377736 2.799780 5.006340 15 C 1.746747 4.157357 7.813502 2.987880 4.299688 16 C 5.211770 1.353032 3.584286 3.724781 3.277187 17 C 6.212560 3.612754 3.610054 2.753479 3.645580 18 C 2.536694 6.244584 9.935618 4.328067 5.669013 19 C 6.519905 2.337806 2.341775 4.861211 4.316182 20 C 7.362220 4.107719 2.351574 4.142672 4.605205 21 C 5.809631 3.367943 5.782898 4.225879 1.342880 22 C 1.716806 5.992015 10.115673 5.054772 5.811231 23 C 7.466641 3.589917 1.338452 4.991813 4.860082 24 C 3.983417 7.622733 11.090076 5.126012 6.662993 25 C 7.005423 4.981743 6.184962 4.081613 2.085482 26 C 4.705202 8.715001 12.394939 6.497351 7.808569 27 C 4.970300 8.032271 11.015276 4.836787 6.740874 28 C 6.079880 9.986977 13.495268 7.421594 8.845314 29 C 6.288643 9.395387 12.235324 6.015419 7.915679 30 C 6.759825 10.292410 13.422930 7.214654 8.892842 31 C 8.194244 11.690372 14.688111 8.451437 10.151093 32 H 2.793708 2.403861 6.051798 3.302107 4.047822 33 H 3.273680 3.865680 7.412434 2.531473 2.079011 34 H 3.199759 2.277818 6.434230 3.347909 2.061008 35 H 4.393191 4.995818 6.931926 2.490730 5.181115 36 H 4.824824 4.002500 5.448212 3.092612 5.134735 37 H 3.899060 4.710865 7.070243 3.825007 5.915945 38 H 5.158975 4.537573 6.337806 0.973316 2.544870 39 H 6.411981 4.488120 4.496154 2.343316 3.922845 40 H 6.935414 2.581012 2.606579 5.831134 4.981812 41 H 8.315988 5.190557 2.588100 4.773249 5.439620 42 H 5.661321 2.944546 5.835886 4.871693 2.129410 43 H 2.453882 6.796424 11.073645 6.086781 6.607569 44 H 7.963902 5.981797 6.605033 4.685692 3.126033 45 H 4.432967 8.691939 12.632989 6.992752 8.047712 46 H 4.894657 7.403097 10.085809 3.900459 6.063394 47 H 6.784590 10.851949 14.493271 8.464243 9.762337 48 H 7.113977 9.871686 12.354626 6.178111 8.226064 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902684 12.985785 0.000000 10 C 3.205331 2.970243 4.412385 10.351129 0.000000 11 C 2.485347 4.469578 5.834906 10.037402 1.556068 12 C 3.566357 2.425563 3.601389 10.410761 1.547609 13 C 4.643621 3.297729 4.153504 11.780604 1.531774 14 C 2.987995 5.397704 6.898552 10.049442 2.544865 15 C 1.294500 4.942171 6.467517 8.865514 2.532862 16 C 5.508528 4.078373 4.235247 12.891529 2.562597 17 C 5.449513 3.635223 4.542494 12.150163 2.549901 18 C 1.380016 6.078978 7.825407 6.863331 4.397176 19 C 6.835040 4.971993 4.698985 14.184701 3.855128 20 C 6.786626 4.604015 4.979448 13.503183 3.841004 21 C 6.079008 2.198654 1.320684 12.456289 3.526904 22 C 2.314559 6.480235 7.924085 7.766405 4.755470 23 C 7.359869 5.167320 5.032595 14.436655 4.321897 24 C 2.458056 6.843441 8.752852 5.388561 5.513376 25 C 6.515959 1.322264 1.354851 12.049948 4.072500 26 C 3.737744 8.043820 9.864758 4.831551 6.804792 27 C 2.835343 6.651607 8.744749 4.834892 5.564814 28 C 4.874568 8.926766 10.836560 3.508617 7.905917 29 C 4.219613 7.691482 9.824775 3.511103 6.863628 30 C 5.067176 8.769295 10.818348 2.596150 7.931466 31 C 6.471571 9.923997 11.998164 1.157622 9.260205 32 H 3.327837 4.937874 5.917130 10.937141 2.141790 33 H 3.002239 2.717944 4.206442 9.429656 2.157013 34 H 3.964601 3.301470 3.915739 11.013543 2.200142 35 H 2.736649 5.324757 7.090406 9.246030 2.805019 36 H 4.026044 5.483464 6.792557 11.004290 2.764261 37 H 3.218085 6.405808 7.851991 10.085267 3.493645 38 H 3.784056 2.055595 4.157070 9.697109 1.936053 39 H 5.210016 3.597024 4.929443 11.436037 2.718803 40 H 7.577487 5.771725 5.174060 15.033763 4.716346 41 H 7.525443 5.224017 5.630810 13.908311 4.716929 42 H 6.375697 3.225888 2.152637 13.012975 3.915734 43 H 3.356719 7.309273 8.648329 7.730728 5.766035 44 H 7.252696 2.101676 2.149232 12.298714 4.911068 45 H 4.091031 8.444785 10.106992 5.636525 7.095195 46 H 2.457832 5.881287 8.038471 5.657043 4.774018 47 H 5.840961 9.887201 11.734254 3.484616 8.890304 48 H 4.855242 7.832922 10.030415 3.488475 7.194806 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879072 3.857659 2.487737 0.000000 16 C 3.171764 3.063569 1.393056 3.865570 4.488801 17 C 3.540495 3.665216 1.395354 3.578476 4.884588 18 C 3.669232 4.397521 5.873518 4.266996 2.215828 19 C 4.443185 4.373027 2.449141 4.878718 5.823139 20 C 4.715152 4.820697 2.436211 4.643482 6.139192 21 C 4.799006 2.529502 3.432494 6.006863 5.383480 22 C 3.914183 4.486464 6.153448 4.777196 2.434962 23 C 5.054973 5.078531 2.790127 5.177282 6.507899 24 C 4.935173 5.536386 7.009762 5.305172 3.583005 25 C 5.598213 3.471376 4.013427 6.513590 6.174341 26 C 6.157038 6.686651 8.308595 6.563321 4.720356 27 C 5.212387 5.775210 7.007570 5.349918 4.119443 28 C 7.349313 7.819731 9.410523 7.634270 5.969770 29 C 6.575056 7.053785 8.279951 6.615457 5.505193 30 C 7.528948 7.979798 9.398255 7.657098 6.297704 31 C 8.912520 9.315674 10.705815 8.968468 7.718096 32 H 1.095536 2.816881 2.633988 2.162738 2.118226 33 H 2.857617 1.092955 3.454173 4.176292 2.632268 34 H 2.720486 1.090097 2.898697 4.205172 3.013699 35 H 2.156733 4.157001 3.525820 1.090357 2.726639 36 H 2.170215 4.240239 2.700903 1.092451 3.442056 37 H 2.163085 4.697357 4.015268 1.092078 2.724734 38 H 3.224587 2.440772 2.697631 3.754802 3.745028 39 H 3.719524 3.919080 2.131040 3.554162 4.901279 40 H 5.164351 5.043935 3.425742 5.676780 6.473856 41 H 5.594657 5.741796 3.423487 5.334126 6.994423 42 H 4.941566 2.862911 3.749513 6.235389 5.514701 43 H 4.949763 5.344546 7.149276 5.826935 3.494838 44 H 6.458275 4.454277 4.801519 7.240132 7.034439 45 H 6.335096 6.866000 8.578377 6.859877 4.841224 46 H 4.560326 5.158833 6.151023 4.602006 3.712579 47 H 8.289515 8.732476 10.400801 8.605199 6.867506 48 H 7.044914 7.487036 8.529257 6.954226 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623022 6.765460 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754821 1.391721 8.103887 2.426869 0.000000 21 C 3.394207 4.197616 6.839870 4.125382 4.818418 22 C 6.637251 7.242012 1.368109 7.991665 8.513463 23 C 2.363006 2.386888 8.611911 1.386855 1.385542 24 C 7.897038 7.742095 1.474971 9.246081 9.113568 25 C 4.527254 4.172345 7.361962 5.128041 4.806528 26 C 9.113393 9.103348 2.508848 10.476009 10.470331 27 C 8.079070 7.506735 2.481875 9.378416 8.881046 28 C 10.306374 10.094900 3.779219 11.661048 11.474075 29 C 9.400938 8.676633 3.761311 10.682304 10.038930 30 C 10.435758 9.905015 4.267205 11.755365 11.279630 31 C 11.788892 11.129911 5.705714 13.093351 12.493649 32 H 2.764001 3.827939 4.316422 3.978448 4.790754 33 H 4.121784 4.472367 3.626672 5.449165 5.724484 34 H 2.942630 4.214236 4.642633 4.232645 5.214961 35 H 4.577628 3.786329 4.055884 5.598624 4.952854 36 H 3.417954 2.943277 5.331438 4.193485 3.797787 37 H 4.595761 4.579262 4.296016 5.552201 5.533390 38 H 3.969431 2.874383 4.901456 5.023338 4.187874 39 H 3.352741 1.083720 6.544948 3.872410 2.150564 40 H 2.153782 3.871282 8.644051 1.082569 3.411828 41 H 3.837793 2.167775 8.870279 3.398655 1.083160 42 H 3.323710 4.700054 7.061373 3.989093 5.211926 43 H 7.551022 8.276486 2.211950 8.896365 9.535875 44 H 5.402251 4.693589 8.106442 5.875263 5.211950 45 H 9.239805 9.497025 2.735937 10.604693 10.837898 46 H 7.305311 6.537666 2.666697 8.560543 7.901802 47 H 11.245047 11.130000 4.657202 12.608248 12.507583 48 H 9.738730 8.759010 4.631822 10.965093 10.087388 21 22 23 24 25 21 C 0.000000 22 C 6.811428 0.000000 23 C 4.763905 8.815011 0.000000 24 C 7.894070 2.538502 9.762659 0.000000 25 C 2.088157 7.684526 5.228581 8.128321 0.000000 26 C 8.980053 3.028768 11.066722 1.400548 9.295033 27 C 8.047140 3.765223 9.704338 1.400290 7.931207 28 C 10.048113 4.410187 12.167558 2.421229 10.159149 29 C 9.221505 4.947475 10.938266 2.420435 8.923986 30 C 10.157311 5.207355 12.109947 2.792413 9.990660 31 C 11.415326 6.621862 13.386679 4.230940 11.103739 32 H 4.775957 4.234026 4.824280 5.696454 5.927216 33 H 3.249902 3.800401 6.104909 4.647104 3.886482 34 H 2.646202 4.410901 5.194175 5.927452 4.133391 35 H 6.317124 4.857267 5.723640 4.842783 6.503526 36 H 5.993580 5.800002 4.322667 6.365264 6.457612 37 H 6.880184 4.686018 5.939098 5.334320 7.534568 38 H 3.771909 5.611260 5.075620 5.596466 3.255619 39 H 4.695384 7.212751 3.374477 7.350514 4.263962 40 H 4.572125 8.505795 2.162049 9.972972 5.820658 41 H 5.659635 9.383930 2.139944 9.782500 5.328631 42 H 1.081186 6.830462 4.884156 8.231061 3.149097 43 H 7.528452 1.079716 9.783712 2.942531 8.467948 44 H 3.131975 8.537502 5.763370 8.743876 1.080287 45 H 9.133716 2.734605 11.312904 2.160693 9.671263 46 H 7.397640 4.023484 8.789975 2.144555 7.166173 47 H 10.926157 5.077208 13.163926 3.406425 11.098837 48 H 9.545833 5.889422 11.089665 3.405708 9.021157 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399692 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438527 32 H 6.808798 6.143345 8.076550 7.522083 8.388422 33 H 5.755018 4.909008 6.846497 6.150376 7.016338 34 H 6.962519 6.385375 8.189893 7.704147 8.516592 35 H 6.162584 4.636088 7.099740 5.818013 6.952369 36 H 7.643266 6.328612 8.696063 7.561433 8.660597 37 H 6.466106 5.532093 7.557677 6.772050 7.691292 38 H 6.936976 5.226538 7.792171 6.311396 7.520287 39 H 8.741379 6.936261 9.624979 8.014165 9.302250 40 H 11.144677 10.212321 12.378203 11.543044 12.560926 41 H 11.163382 9.420728 12.093982 10.500051 11.792808 42 H 9.247388 8.547073 10.396125 9.777030 10.636689 43 H 2.923148 4.302707 4.254187 5.302115 5.282171 44 H 9.916549 8.402517 10.679044 9.285031 10.390043 45 H 1.084859 3.402904 2.135100 3.873315 3.387055 46 H 3.392595 1.083822 3.874526 2.151523 3.397290 47 H 2.150531 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151069 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339912 3.341164 0.000000 34 H 9.893784 2.573859 1.783483 0.000000 35 H 8.200748 3.061797 4.238086 4.687722 0.000000 36 H 9.943491 2.509402 4.736685 4.532747 1.778524 37 H 9.003758 2.491904 4.900983 4.835079 1.775137 38 H 8.697813 4.037875 2.548380 3.499531 3.434278 39 H 10.458444 4.277047 4.511727 4.671526 3.439449 40 H 13.925410 4.518378 6.127526 4.698689 6.488558 41 H 12.943062 5.762689 6.580695 6.223673 5.501814 42 H 11.942009 4.683733 3.642998 2.539143 6.703845 43 H 6.625253 5.171888 4.617360 5.172904 5.919776 44 H 11.413932 6.866897 4.775141 5.184955 7.118396 45 H 4.588770 6.832755 5.972432 6.974381 6.619850 46 H 4.605526 5.574603 4.396644 5.879944 3.792248 47 H 2.671227 8.955808 7.747444 9.034532 8.115562 48 H 2.672554 8.056056 6.631199 8.241837 6.046487 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052547 4.605694 2.415215 0.000000 40 H 5.022575 6.229374 5.996730 4.954910 0.000000 41 H 4.444073 6.216194 4.751088 2.506495 4.295011 42 H 6.219164 6.998056 4.581594 5.354677 4.198559 43 H 6.846021 5.664846 6.588542 8.267695 9.343625 44 H 7.141399 8.294945 3.774576 4.628961 6.596052 45 H 7.947537 6.666757 7.464436 9.247005 11.185439 46 H 5.504991 4.936318 4.299053 5.911057 9.446114 47 H 9.679203 8.465211 8.829130 10.685885 13.288396 48 H 7.813007 7.194246 6.398744 7.991265 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138623 0.000000 43 H 10.425424 7.478753 0.000000 44 H 5.536389 4.164858 9.324058 0.000000 45 H 11.601793 9.278508 2.277340 10.372102 0.000000 46 H 8.396552 7.964908 4.766855 7.606915 4.292405 47 H 13.148103 11.227524 4.714392 11.628685 2.464815 48 H 10.444500 10.192812 6.321592 9.266713 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890439 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5944102739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3360 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003095 -0.000001455 2 9 -0.000000187 -0.000002264 -0.000001312 3 9 0.000000208 0.000001212 -0.000001320 4 8 0.000000021 0.000001415 0.000000646 5 7 0.000000641 -0.000000842 0.000002664 6 7 0.000000483 -0.000000150 -0.000001699 7 7 -0.000000377 0.000000567 0.000003334 8 7 -0.000000783 -0.000001314 0.000003808 9 7 0.000000514 0.000002675 0.000001395 10 6 -0.000000154 -0.000000030 -0.000000385 11 6 0.000000133 -0.000000631 -0.000001760 12 6 -0.000000564 -0.000001410 0.000000924 13 6 0.000000375 0.000000488 -0.000000227 14 6 0.000000405 0.000001256 -0.000002589 15 6 -0.000000603 -0.000001022 -0.000001251 16 6 -0.000000359 -0.000000926 -0.000001040 17 6 0.000000249 0.000001770 0.000000055 18 6 0.000000253 -0.000001179 -0.000000787 19 6 0.000000519 -0.000000526 -0.000000931 20 6 0.000000006 0.000002086 -0.000000533 21 6 -0.000000635 -0.000001839 0.000002962 22 6 -0.000000329 -0.000002378 -0.000001154 23 6 -0.000000053 0.000000793 -0.000001364 24 6 -0.000000234 -0.000000157 -0.000000580 25 6 0.000000009 0.000000229 0.000003576 26 6 -0.000000549 -0.000001303 -0.000000122 27 6 0.000000016 0.000000935 0.000000975 28 6 0.000000767 -0.000000032 -0.000000371 29 6 0.000000209 0.000002169 0.000000424 30 6 0.000000032 0.000001016 0.000001053 31 6 -0.000000611 0.000001804 0.000001248 32 1 0.000000124 -0.000001408 -0.000002395 33 1 -0.000000269 -0.000001332 0.000001295 34 1 0.000000063 -0.000002381 0.000000420 35 1 0.000000152 0.000001819 -0.000002244 36 1 0.000000222 0.000001494 -0.000002992 37 1 0.000000271 0.000000599 -0.000003810 38 1 -0.000000032 0.000001346 0.000001412 39 1 0.000000109 0.000002665 -0.000000157 40 1 -0.000000065 -0.000001498 -0.000001758 41 1 0.000000182 0.000003240 -0.000000524 42 1 -0.000000053 -0.000003099 0.000002264 43 1 -0.000000259 -0.000003511 -0.000001059 44 1 -0.000000147 0.000000958 0.000004902 45 1 -0.000000097 -0.000002202 -0.000001001 46 1 -0.000000034 0.000001808 0.000000270 47 1 -0.000000132 -0.000000895 -0.000000097 48 1 0.000000158 0.000003075 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 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 0.000000705 RMS 0.000000155 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= 4.91D-11 DEPred=-7.14D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00296 0.00325 0.00386 0.00621 0.00782 Eigenvalues --- 0.00897 0.01147 0.01355 0.01498 0.01514 Eigenvalues --- 0.01726 0.01842 0.01943 0.02098 0.02122 Eigenvalues --- 0.02151 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02238 0.02244 Eigenvalues --- 0.02274 0.02281 0.02284 0.02330 0.02475 Eigenvalues --- 0.02511 0.02672 0.02838 0.03370 0.04051 Eigenvalues --- 0.04694 0.04904 0.05271 0.05537 0.05609 Eigenvalues --- 0.05651 0.05855 0.05984 0.06586 0.06738 Eigenvalues --- 0.07522 0.08327 0.08426 0.09313 0.12670 Eigenvalues --- 0.14731 0.15503 0.15943 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16012 Eigenvalues --- 0.16067 0.16099 0.16265 0.16672 0.17212 Eigenvalues --- 0.17737 0.19814 0.21181 0.21972 0.22310 Eigenvalues --- 0.22643 0.23083 0.23498 0.24089 0.24147 Eigenvalues --- 0.24455 0.24818 0.24938 0.25028 0.25122 Eigenvalues --- 0.25792 0.25912 0.26165 0.26573 0.27853 Eigenvalues --- 0.28640 0.28989 0.29454 0.30393 0.31675 Eigenvalues --- 0.32718 0.33389 0.34130 0.34414 0.34545 Eigenvalues --- 0.34561 0.34582 0.34794 0.35101 0.35256 Eigenvalues --- 0.35465 0.35484 0.35554 0.35629 0.35636 Eigenvalues --- 0.35715 0.35922 0.36038 0.36144 0.36390 Eigenvalues --- 0.37640 0.40024 0.41513 0.42176 0.42849 Eigenvalues --- 0.43226 0.44062 0.44765 0.45869 0.46550 Eigenvalues --- 0.46672 0.46869 0.47525 0.47558 0.47894 Eigenvalues --- 0.48208 0.49667 0.50185 0.51688 0.52775 Eigenvalues --- 0.53088 0.53885 0.56162 0.56959 0.61631 Eigenvalues --- 0.64619 0.72061 1.30773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.36023469D-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: 0.47919 0.52081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53767 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87738 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09645 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12457 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 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2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79972 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-0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.333944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575273 2.611111 2 9 0 -3.549016 -0.892824 1.752683 3 9 0 -6.948403 -0.977041 -1.461331 4 8 0 -0.786725 0.285433 -1.240532 5 7 0 -2.176581 2.001762 0.771956 6 7 0 1.562168 -1.048761 0.241943 7 7 0 -1.970206 2.735660 -0.340505 8 7 0 -3.793249 3.475019 0.761716 9 7 0 8.674546 0.822531 -1.718247 10 6 0 -1.503634 -0.190087 -0.129149 11 6 0 -0.871356 -1.552358 0.278025 12 6 0 -1.367119 0.826950 1.029338 13 6 0 -2.977649 -0.400925 -0.488536 14 6 0 -0.777679 -2.496304 -0.923307 15 6 0 0.491060 -1.368090 0.895005 16 6 0 -3.933644 -0.747348 0.463656 17 6 0 -3.427256 -0.257165 -1.801623 18 6 0 2.658345 -0.942787 1.073575 19 6 0 -5.271762 -0.946251 0.173245 20 6 0 -4.761806 -0.448908 -2.146730 21 6 0 -3.273806 2.445886 1.406131 22 6 0 2.401164 -1.189158 2.394514 23 6 0 -5.660468 -0.789929 -1.148814 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963043 3.608053 -0.300677 26 6 0 5.147295 -0.667904 1.228104 27 6 0 4.015780 -0.122130 -0.835244 28 6 0 6.361368 -0.307430 0.665611 29 6 0 5.226188 0.239266 -1.407631 30 6 0 6.402988 0.149084 -0.656885 31 6 0 7.661392 0.522225 -1.245569 32 1 0 -1.530174 -1.985193 1.038821 33 1 0 -0.318859 1.128059 1.100283 34 1 0 -1.690833 0.404716 1.980779 35 1 0 -0.106671 -2.071757 -1.670559 36 1 0 -1.762966 -2.646165 -1.370746 37 1 0 -0.385884 -3.465407 -0.607126 38 1 0 -1.007186 1.226950 -1.351380 39 1 0 -2.700788 0.003005 -2.562548 40 1 0 -5.980663 -1.210165 0.947690 41 1 0 -5.109334 -0.338292 -3.166644 42 1 0 -3.640999 1.995464 2.317862 43 1 0 3.078621 -1.157031 3.234636 44 1 0 -3.084661 4.365033 -1.061737 45 1 0 5.127625 -1.037424 2.247901 46 1 0 3.095205 -0.057295 -1.403584 47 1 0 7.278741 -0.382214 1.238584 48 1 0 5.267631 0.592325 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542651 4.240033 6.293558 0.000000 5 N 4.969734 3.350229 6.052365 2.987908 0.000000 6 N 2.561670 5.332059 8.679637 3.081412 4.854363 7 N 5.886811 4.476603 6.310533 2.866058 1.348616 8 N 7.035484 4.485501 5.892178 4.818884 2.187283 9 N 9.349406 12.822062 15.728350 9.488537 11.195474 10 C 3.804279 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127214 6.347192 2.385509 3.818291 12 C 3.566911 2.870806 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172814 6.377732 2.799782 5.006340 15 C 1.746748 4.157368 7.813504 2.987874 4.299692 16 C 5.211777 1.353031 3.584286 3.724781 3.277183 17 C 6.212556 3.612753 3.610054 2.753478 3.645580 18 C 2.536693 6.244598 9.935618 4.328061 5.669025 19 C 6.519914 2.337806 2.341775 4.861211 4.316177 20 C 7.362220 4.107718 2.351574 4.142671 4.605204 21 C 5.809629 3.367911 5.782857 4.225867 1.342880 22 C 1.716806 5.992028 10.115678 5.054761 5.811232 23 C 7.466647 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622747 11.090074 5.126009 6.663010 25 C 7.005416 4.981722 6.184925 4.081604 2.085482 26 C 4.705203 8.715022 12.394940 6.497354 7.808607 27 C 4.970297 8.032277 11.015269 4.836777 6.740870 28 C 6.079880 9.986998 13.495268 7.421597 8.845352 29 C 6.288640 9.395394 12.235316 6.015412 7.915680 30 C 6.759823 10.292424 13.422926 7.214652 8.892863 31 C 8.194243 11.690386 14.688105 8.451436 10.151115 32 H 2.793712 2.403870 6.051804 3.302107 4.047822 33 H 3.273672 3.865684 7.412433 2.531468 2.079011 34 H 3.199752 2.277824 6.434238 3.347908 2.061009 35 H 4.393195 4.995819 6.931917 2.490731 5.181116 36 H 4.824828 4.002498 5.448205 3.092616 5.134732 37 H 3.899068 4.710869 7.070240 3.825007 5.915945 38 H 5.158965 4.537571 6.337801 0.973316 2.544872 39 H 6.411974 4.488120 4.496153 2.343316 3.922848 40 H 6.935428 2.581013 2.606578 5.831134 4.981807 41 H 8.315987 5.190557 2.588100 4.773248 5.439620 42 H 5.661320 2.944503 5.835838 4.871679 2.129410 43 H 2.453882 6.796438 11.073650 6.086767 6.607565 44 H 7.963895 5.981776 6.604992 4.685682 3.126034 45 H 4.432967 8.691964 12.632992 6.992757 8.047763 46 H 4.894652 7.403095 10.085798 3.900440 6.063367 47 H 6.784591 10.851974 14.493274 8.464249 9.762387 48 H 7.113974 9.871688 12.354615 6.178100 8.226051 6 7 8 9 10 6 N 0.000000 7 N 5.209487 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902706 12.985832 0.000000 10 C 3.205335 2.970244 4.412366 10.351134 0.000000 11 C 2.485347 4.469580 5.834889 10.037402 1.556069 12 C 3.566372 2.425563 3.601388 10.410778 1.547609 13 C 4.643622 3.297729 4.153465 11.780606 1.531774 14 C 2.987988 5.397705 6.898526 10.049436 2.544865 15 C 1.294501 4.942173 6.467517 8.865514 2.532862 16 C 5.508534 4.078370 4.235202 12.891535 2.562597 17 C 5.449508 3.635225 4.542451 12.150157 2.549900 18 C 1.380016 6.078986 7.825428 6.863330 4.397177 19 C 6.835044 4.971989 4.698928 14.184704 3.855128 20 C 6.786621 4.604015 4.979395 13.503174 3.841003 21 C 6.079024 2.198654 1.320684 12.456329 3.526889 22 C 2.314560 6.480232 7.924098 7.766403 4.755467 23 C 7.359869 5.167318 5.032536 14.436652 4.321898 24 C 2.458056 6.843455 8.752883 5.388561 5.513379 25 C 6.515971 1.322263 1.354851 12.049984 4.072488 26 C 3.737740 8.043855 9.864819 4.831550 6.804800 27 C 2.835346 6.651598 8.744752 4.834892 5.564810 28 C 4.874566 8.926802 10.836624 3.508616 7.905927 29 C 4.219616 7.691478 9.824786 3.511104 6.863627 30 C 5.067176 8.769314 10.818389 2.596150 7.931470 31 C 6.471570 9.924017 11.998208 1.157623 9.260209 32 H 3.327837 4.937876 5.917111 10.937141 2.141790 33 H 3.002258 2.717940 4.206452 9.429676 2.157013 34 H 3.964614 3.301471 3.915741 11.013558 2.200144 35 H 2.736642 5.324759 7.090384 9.246024 2.805019 36 H 4.026038 5.483465 6.792521 11.004284 2.764261 37 H 3.218075 6.405810 7.851967 10.085256 3.493645 38 H 3.784061 2.055598 4.157059 9.697117 1.936053 39 H 5.210007 3.597030 4.929410 11.436026 2.718803 40 H 7.577495 5.771719 5.174003 15.033770 4.716347 41 H 7.525435 5.224018 5.630758 13.908297 4.716928 42 H 6.375711 3.225888 2.152638 13.013017 3.915715 43 H 3.356719 7.309264 8.648342 7.730724 5.766030 44 H 7.252707 2.101676 2.149233 12.298751 4.911057 45 H 4.091024 8.444834 10.107071 5.636525 7.095206 46 H 2.457838 5.881252 8.038444 5.657044 4.774007 47 H 5.840958 9.887249 11.734335 3.484613 8.890316 48 H 4.855246 7.832904 10.030408 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865569 4.488807 17 C 3.540493 3.665217 1.395353 3.578469 4.884584 18 C 3.669232 4.397532 5.873519 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715150 4.820698 2.436212 4.643475 6.139190 21 C 4.798994 2.529501 3.432463 6.006844 5.383481 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054974 5.078533 2.790128 5.177277 6.507901 24 C 4.935173 5.536400 7.009762 5.305166 3.583005 25 C 5.598204 3.471375 4.013403 6.513575 6.174341 26 C 6.157034 6.686680 8.308601 6.563303 4.720354 27 C 5.212390 5.775207 7.007565 5.349926 4.119445 28 C 7.349311 7.819759 9.410528 7.634254 5.969769 29 C 6.575059 7.053786 8.279947 6.615462 5.505194 30 C 7.528947 7.979814 9.398255 7.657091 6.297704 31 C 8.912520 9.315689 10.705815 8.968461 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898702 4.205174 3.013703 35 H 2.156734 4.157004 3.525815 1.090357 2.726638 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724733 38 H 3.224587 2.440773 2.697628 3.754802 3.745026 39 H 3.719520 3.919082 2.131040 3.554153 4.901272 40 H 5.164356 5.043936 3.425742 5.676779 6.473864 41 H 5.594655 5.741797 3.423487 5.334118 6.994419 42 H 4.941548 2.862909 3.749478 6.235363 5.514701 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458265 4.454276 4.801495 7.240115 7.034438 45 H 6.335088 6.866039 8.578384 6.859848 4.841219 46 H 4.560332 5.158812 6.151012 4.602028 3.712582 47 H 8.289511 8.732512 10.400809 8.605176 6.867504 48 H 7.044918 7.487028 8.529250 6.954240 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394170 4.197585 6.839890 4.125340 4.818382 22 C 6.637258 7.242007 1.368108 7.991673 8.513460 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742089 1.474970 9.246086 9.113563 25 C 4.527228 4.172319 7.361977 5.128008 4.806495 26 C 9.113405 9.103345 2.508847 10.476018 10.470327 27 C 8.079070 7.506724 2.481873 9.378414 8.881035 28 C 10.306386 10.094897 3.779219 11.661056 11.474070 29 C 9.400939 8.676622 3.761310 10.682302 10.038918 30 C 10.435764 9.905007 4.267204 11.755368 11.279622 31 C 11.788898 11.129904 5.705714 13.093354 12.493639 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121785 4.472364 3.626687 5.449166 5.724482 34 H 2.942638 4.214240 4.642643 4.232652 5.214967 35 H 4.577625 3.786318 4.055879 5.598620 4.952843 36 H 3.417949 2.943270 5.331434 4.193479 3.797780 37 H 4.595761 4.579256 4.296009 5.552201 5.533384 38 H 3.969428 2.874379 4.901457 5.023334 4.187870 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323663 4.700019 7.061395 3.989042 5.211885 43 H 7.551029 8.276479 2.211949 8.896373 9.535871 44 H 5.402224 4.693561 8.106455 5.875229 5.211915 45 H 9.239819 9.497023 2.735936 10.604704 10.837895 46 H 7.305305 6.537651 2.666694 8.560536 7.901788 47 H 11.245062 11.129999 4.657202 12.608260 12.507581 48 H 9.738727 8.758997 4.631821 10.965088 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763865 8.815014 0.000000 24 C 7.894098 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228546 8.128344 0.000000 26 C 8.980107 3.028771 11.066724 1.400548 9.295083 27 C 8.047144 3.765218 9.704332 1.400289 7.931203 28 C 10.048169 4.410189 12.167559 2.421230 10.159201 29 C 9.221515 4.947470 10.938260 2.420434 8.923989 30 C 10.157346 5.207353 12.109943 2.792413 9.990690 31 C 11.415363 6.621860 13.386675 4.230940 11.103772 32 H 4.775942 4.234028 4.824286 5.696454 5.927206 33 H 3.249911 3.800402 6.104908 4.647122 3.886485 34 H 2.646204 4.410902 5.194183 5.927464 4.133392 35 H 6.317109 4.857266 5.723632 4.842777 6.503513 36 H 5.993552 5.800002 4.322660 6.365259 6.457591 37 H 6.880166 4.686020 5.939095 5.334311 7.534554 38 H 3.771901 5.611252 5.075615 5.596469 3.255611 39 H 4.695363 7.212741 3.374477 7.350504 4.263943 40 H 4.572084 8.505808 2.162048 9.972981 5.820625 41 H 5.659601 9.383924 2.139944 9.782490 5.328599 42 H 1.081186 6.830478 4.884108 8.231090 3.149098 43 H 7.528464 1.079716 9.783716 2.942529 8.467950 44 H 3.131976 8.537504 5.763332 8.743898 1.080287 45 H 9.133786 2.734613 11.312908 2.160692 9.671329 46 H 7.397616 4.023475 8.789965 2.144554 7.166139 47 H 10.926228 5.077213 13.163930 3.406425 11.098905 48 H 9.545828 5.889416 11.089656 3.405707 9.021142 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755055 4.909005 6.846532 6.150377 7.016357 34 H 6.962545 6.385372 8.189918 7.704147 8.516605 35 H 6.162566 4.636097 7.099724 5.818019 6.952362 36 H 7.643248 6.328619 8.696047 7.561438 8.660590 37 H 6.466078 5.532105 7.557651 6.772058 7.691281 38 H 6.936991 5.226528 7.792186 6.311390 7.520293 39 H 8.741371 6.936247 9.624971 8.014151 9.302238 40 H 11.144691 10.212323 12.378216 11.543046 12.560933 41 H 11.163373 9.420714 12.093972 10.500035 11.792794 42 H 9.247444 8.547078 10.396182 9.777042 10.636725 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916599 8.402511 10.679097 9.285032 10.390073 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339931 3.341167 0.000000 34 H 9.893798 2.573861 1.783483 0.000000 35 H 8.200741 3.061796 4.238091 4.687725 0.000000 36 H 9.943484 2.509400 4.736686 4.532748 1.778523 37 H 9.003747 2.491903 4.900987 4.835081 1.775137 38 H 8.697820 4.037875 2.548377 3.499532 3.434279 39 H 10.458432 4.277046 4.511725 4.671531 3.439436 40 H 13.925416 4.518388 6.127528 4.698698 6.488555 41 H 12.943047 5.762691 6.580692 6.223679 5.501800 42 H 11.942048 4.683712 3.643008 2.539144 6.703825 43 H 6.625249 5.171890 4.617355 5.172901 5.919777 44 H 11.413966 6.866887 4.775143 5.184956 7.118381 45 H 4.588771 6.832747 5.972481 6.974417 6.619821 46 H 4.605526 5.574609 4.396618 5.879926 3.792274 47 H 2.671226 8.955804 7.747489 9.034566 8.115540 48 H 2.672553 8.056061 6.631189 8.241829 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052541 4.605685 2.415214 0.000000 40 H 5.022570 6.229376 5.996726 4.954909 0.000000 41 H 4.444065 6.216186 4.751083 2.506494 4.295010 42 H 6.219128 6.998032 4.581585 5.354651 4.198507 43 H 6.846023 5.664851 6.588530 8.267684 9.343639 44 H 7.141377 8.294930 3.774568 4.628939 6.596017 45 H 7.947509 6.666713 7.464457 9.246997 11.185457 46 H 5.505012 4.936350 4.299026 5.911038 9.446110 47 H 9.679181 8.465176 8.829151 10.685879 13.288413 48 H 7.813021 7.194266 6.398730 7.991249 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138585 0.000000 43 H 10.425418 7.478770 0.000000 44 H 5.536352 4.164859 9.324058 0.000000 45 H 11.601785 9.278581 2.277360 10.372169 0.000000 46 H 8.396536 7.964887 4.766842 7.606878 4.292403 47 H 13.148094 11.227596 4.714401 11.628755 2.464817 48 H 10.444482 10.192809 6.321582 9.266695 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954182261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1344 234. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000009 -0.000003002 -0.000001635 2 9 -0.000000037 -0.000002270 -0.000001096 3 9 0.000000145 0.000001169 -0.000001359 4 8 0.000000023 0.000001345 0.000000426 5 7 -0.000000157 -0.000000915 0.000002468 6 7 0.000000007 -0.000000134 -0.000001073 7 7 -0.000000220 0.000000258 0.000003098 8 7 -0.000000301 -0.000001255 0.000003992 9 7 0.000000036 0.000002586 0.000001526 10 6 -0.000000002 0.000000022 -0.000000224 11 6 0.000000121 -0.000000421 -0.000001677 12 6 -0.000000256 -0.000001342 0.000000938 13 6 0.000000116 0.000000327 -0.000000459 14 6 0.000000253 0.000000997 -0.000002771 15 6 0.000000032 -0.000001008 -0.000001409 16 6 -0.000000015 -0.000000862 -0.000000951 17 6 0.000000090 0.000001799 -0.000000362 18 6 -0.000000001 -0.000001085 -0.000000869 19 6 0.000000058 -0.000000588 -0.000001201 20 6 0.000000143 0.000002101 -0.000000629 21 6 -0.000000364 -0.000001917 0.000002765 22 6 -0.000000088 -0.000002582 -0.000001034 23 6 0.000000086 0.000000885 -0.000001155 24 6 0.000000051 -0.000000300 -0.000000290 25 6 -0.000000134 0.000000152 0.000003955 26 6 -0.000000056 -0.000001086 -0.000000299 27 6 0.000000016 0.000001181 0.000000242 28 6 0.000000021 -0.000000325 0.000000132 29 6 0.000000090 0.000001996 0.000000612 30 6 0.000000009 0.000001185 0.000000642 31 6 0.000000025 0.000001915 0.000001145 32 1 0.000000067 -0.000001333 -0.000002241 33 1 -0.000000140 -0.000001304 0.000001378 34 1 -0.000000110 -0.000002403 0.000000507 35 1 0.000000207 0.000001869 -0.000002239 36 1 0.000000241 0.000001438 -0.000003000 37 1 0.000000260 0.000000650 -0.000003853 38 1 -0.000000000 0.000001450 0.000001477 39 1 0.000000119 0.000002715 -0.000000016 40 1 0.000000013 -0.000001525 -0.000001597 41 1 0.000000189 0.000003242 -0.000000527 42 1 -0.000000212 -0.000002920 0.000002204 43 1 -0.000000110 -0.000003511 -0.000001030 44 1 -0.000000246 0.000000999 0.000004928 45 1 -0.000000065 -0.000002198 -0.000000841 46 1 0.000000053 0.000001791 0.000000225 47 1 -0.000000051 -0.000000903 0.000000069 48 1 0.000000087 0.000003113 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000029 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= -6.05D-11 DEPred=-6.33D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00239 0.00315 0.00396 0.00631 0.00785 Eigenvalues --- 0.00909 0.01144 0.01361 0.01496 0.01516 Eigenvalues --- 0.01742 0.01843 0.01945 0.02098 0.02121 Eigenvalues --- 0.02151 0.02157 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02238 0.02243 Eigenvalues --- 0.02274 0.02281 0.02285 0.02329 0.02483 Eigenvalues --- 0.02512 0.02676 0.02838 0.03378 0.04050 Eigenvalues --- 0.04679 0.04893 0.05269 0.05529 0.05614 Eigenvalues --- 0.05653 0.05858 0.05993 0.06660 0.06811 Eigenvalues --- 0.07530 0.08337 0.08417 0.09317 0.12675 Eigenvalues --- 0.14716 0.15571 0.15946 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16009 0.16012 Eigenvalues --- 0.16068 0.16099 0.16265 0.16703 0.17253 Eigenvalues --- 0.17727 0.19845 0.21155 0.21973 0.22308 Eigenvalues --- 0.22637 0.23158 0.23505 0.24090 0.24157 Eigenvalues --- 0.24431 0.24787 0.24938 0.25022 0.25124 Eigenvalues --- 0.25868 0.25907 0.26139 0.26565 0.27861 Eigenvalues --- 0.28728 0.29034 0.29449 0.30423 0.31683 Eigenvalues --- 0.32728 0.33464 0.34139 0.34417 0.34547 Eigenvalues --- 0.34551 0.34582 0.34786 0.35097 0.35250 Eigenvalues --- 0.35467 0.35486 0.35555 0.35629 0.35639 Eigenvalues --- 0.35715 0.35931 0.36044 0.36153 0.36399 Eigenvalues --- 0.37676 0.40021 0.41511 0.42179 0.42857 Eigenvalues --- 0.43234 0.44074 0.44840 0.45872 0.46621 Eigenvalues --- 0.46672 0.46879 0.47527 0.47567 0.47884 Eigenvalues --- 0.48214 0.49679 0.50252 0.51848 0.52798 Eigenvalues --- 0.53148 0.53892 0.56352 0.57034 0.61663 Eigenvalues --- 0.64670 0.72709 1.30853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.45948681D-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: 0.89515 0.10485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 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D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000007 0.000004 NO Predicted change in Energy=-1.771218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575286 2.611109 2 9 0 -3.549014 -0.892826 1.752685 3 9 0 -6.948406 -0.977036 -1.461325 4 8 0 -0.786726 0.285428 -1.240535 5 7 0 -2.176574 2.001761 0.771952 6 7 0 1.562166 -1.048762 0.241943 7 7 0 -1.970196 2.735659 -0.340508 8 7 0 -3.793238 3.475024 0.761712 9 7 0 8.674541 0.822546 -1.718243 10 6 0 -1.503634 -0.190090 -0.129151 11 6 0 -0.871357 -1.552362 0.278024 12 6 0 -1.367116 0.826947 1.029336 13 6 0 -2.977650 -0.400926 -0.488536 14 6 0 -0.777682 -2.496308 -0.923308 15 6 0 0.491059 -1.368095 0.895004 16 6 0 -3.933644 -0.747348 0.463658 17 6 0 -3.427259 -0.257165 -1.801622 18 6 0 2.658343 -0.942790 1.073574 19 6 0 -5.271763 -0.946249 0.173249 20 6 0 -4.761810 -0.448906 -2.146727 21 6 0 -3.273798 2.445889 1.406127 22 6 0 2.401163 -1.189168 2.394512 23 6 0 -5.660471 -0.789926 -1.148810 24 6 0 3.961478 -0.574991 0.488682 25 6 0 -2.963030 3.608056 -0.300681 26 6 0 5.147292 -0.667897 1.228107 27 6 0 4.015777 -0.122133 -0.835244 28 6 0 6.361365 -0.307419 0.665615 29 6 0 5.226186 0.239266 -1.407631 30 6 0 6.402985 0.149092 -0.656883 31 6 0 7.661387 0.522237 -1.245566 32 1 0 -1.530176 -1.985196 1.038820 33 1 0 -0.318855 1.128053 1.100280 34 1 0 -1.690831 0.404715 1.980777 35 1 0 -0.106673 -2.071762 -1.670561 36 1 0 -1.762968 -2.646168 -1.370748 37 1 0 -0.385888 -3.465412 -0.607128 38 1 0 -1.007183 1.226945 -1.351382 39 1 0 -2.700792 0.003004 -2.562547 40 1 0 -5.980663 -1.210163 0.947695 41 1 0 -5.109340 -0.338289 -3.166640 42 1 0 -3.640994 1.995468 2.317857 43 1 0 3.078621 -1.157044 3.234635 44 1 0 -3.084645 4.365036 -1.061740 45 1 0 5.127622 -1.037414 2.247905 46 1 0 3.095204 -0.057303 -1.403586 47 1 0 7.278737 -0.382198 1.238589 48 1 0 5.267628 0.592323 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969739 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081411 4.854357 7 N 5.886814 4.476608 6.310539 2.866057 1.348616 8 N 7.035489 4.485508 5.892183 4.818883 2.187283 9 N 9.349406 12.822057 15.728350 9.488534 11.195460 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566915 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172814 6.377734 2.799780 5.006340 15 C 1.746747 4.157366 7.813504 2.987875 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610054 2.753478 3.645579 18 C 2.536693 6.244595 9.935618 4.328062 5.669020 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605204 21 C 5.809634 3.367916 5.782857 4.225866 1.342880 22 C 1.716806 5.992026 10.115677 5.054764 5.811232 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622744 11.090074 5.126008 6.663001 25 C 7.005421 4.981729 6.184932 4.081603 2.085482 26 C 4.705203 8.715017 12.394940 6.497353 7.808596 27 C 4.970297 8.032273 11.015269 4.836776 6.740862 28 C 6.079880 9.986993 13.495268 7.421595 8.845339 29 C 6.288641 9.395390 12.235316 6.015410 7.915670 30 C 6.759824 10.292419 13.422926 7.214650 8.892850 31 C 8.194243 11.690381 14.688105 8.451433 10.151101 32 H 2.793711 2.403869 6.051804 3.302107 4.047824 33 H 3.273676 3.865684 7.412433 2.531469 2.079011 34 H 3.199757 2.277824 6.434236 3.347908 2.061009 35 H 4.393193 4.995820 6.931921 2.490730 5.181115 36 H 4.824826 4.002499 5.448208 3.092613 5.134733 37 H 3.899065 4.710869 7.070242 3.825007 5.915945 38 H 5.158968 4.537573 6.337803 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935426 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773247 5.439619 42 H 5.661326 2.944507 5.835835 4.871677 2.129410 43 H 2.453882 6.796435 11.073649 6.086771 6.607566 44 H 7.963899 5.981784 6.605002 4.685681 3.126034 45 H 4.432968 8.691960 12.632992 6.992756 8.047752 46 H 4.894653 7.403092 10.085799 3.900439 6.063362 47 H 6.784591 10.851969 14.493273 8.464246 9.762373 48 H 7.113974 9.871685 12.354616 6.178098 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902687 12.985812 0.000000 10 C 3.205333 2.970246 4.412367 10.351130 0.000000 11 C 2.485347 4.469581 5.834891 10.037402 1.556069 12 C 3.566366 2.425563 3.601388 10.410768 1.547609 13 C 4.643621 3.297732 4.153468 11.780603 1.531774 14 C 2.987990 5.397706 6.898528 10.049439 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508533 4.078376 4.235207 12.891531 2.562597 17 C 5.449509 3.635228 4.542451 12.150156 2.549900 18 C 1.380016 6.078980 7.825422 6.863330 4.397176 19 C 6.835043 4.971995 4.698934 14.184702 3.855128 20 C 6.786622 4.604018 4.979396 13.503174 3.841003 21 C 6.079018 2.198654 1.320684 12.456313 3.526889 22 C 2.314560 6.480231 7.924098 7.766404 4.755468 23 C 7.359869 5.167323 5.032540 14.436651 4.321898 24 C 2.458056 6.843444 8.752873 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049963 4.072489 26 C 3.737741 8.043842 9.864806 4.831550 6.804798 27 C 2.835345 6.651588 8.744743 4.834892 5.564808 28 C 4.874566 8.926786 10.836607 3.508616 7.905923 29 C 4.219615 7.691465 9.824773 3.511104 6.863624 30 C 5.067176 8.769298 10.818373 2.596150 7.931467 31 C 6.471570 9.924000 11.998189 1.157623 9.260206 32 H 3.327837 4.937878 5.917114 10.937141 2.141790 33 H 3.002251 2.717939 4.206451 9.429665 2.157013 34 H 3.964610 3.301471 3.915741 11.013549 2.200143 35 H 2.736644 5.324759 7.090384 9.246026 2.805020 36 H 4.026039 5.483466 6.792523 11.004287 2.764260 37 H 3.218079 6.405810 7.851968 10.085263 3.493645 38 H 3.784056 2.055596 4.157057 9.697108 1.936053 39 H 5.210008 3.597030 4.929408 11.436026 2.718803 40 H 7.577493 5.771726 5.174011 15.033766 4.716347 41 H 7.525436 5.224021 5.630757 13.908298 4.716928 42 H 6.375706 3.225888 2.152638 13.013003 3.915715 43 H 3.356720 7.309264 8.648343 7.730725 5.766031 44 H 7.252700 2.101676 2.149233 12.298727 4.911058 45 H 4.091026 8.444820 10.107057 5.636525 7.095203 46 H 2.457837 5.881245 8.038437 5.657044 4.774005 47 H 5.840958 9.887231 11.734317 3.484614 8.890313 48 H 4.855245 7.832892 10.030396 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397528 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798994 2.529502 3.432464 6.006844 5.383481 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536394 7.009761 5.305169 3.583005 25 C 5.598205 3.471375 4.013408 6.513576 6.174339 26 C 6.157035 6.686673 8.308599 6.563306 4.720354 27 C 5.212389 5.775202 7.007564 5.349926 4.119444 28 C 7.349311 7.819751 9.410526 7.634258 5.969769 29 C 6.575058 7.053780 8.279945 6.615464 5.505194 30 C 7.528947 7.979805 9.398253 7.657094 6.297704 31 C 8.912520 9.315680 10.705813 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898700 4.205174 3.013702 35 H 2.156734 4.157003 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164355 5.043936 3.425742 5.676781 6.473863 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941549 2.862909 3.749476 6.235364 5.514701 43 H 4.949763 5.344544 7.149274 5.826936 3.494838 44 H 6.458267 4.454276 4.801501 7.240117 7.034437 45 H 6.335089 6.866031 8.578383 6.859853 4.841220 46 H 4.560331 5.158809 6.151011 4.602027 3.712581 47 H 8.289512 8.732502 10.400806 8.605181 6.867504 48 H 7.044917 7.487022 8.529248 6.954241 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394173 4.197583 6.839886 4.125342 4.818380 22 C 6.637257 7.242008 1.368109 7.991671 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527235 4.172322 7.361970 5.128016 4.806500 26 C 9.113402 9.103345 2.508848 10.476016 10.470328 27 C 8.079068 7.506724 2.481873 9.378413 8.881036 28 C 10.306383 10.094897 3.779219 11.661054 11.474070 29 C 9.400936 8.676623 3.761310 10.682301 10.038919 30 C 10.435761 9.905007 4.267204 11.755366 11.279622 31 C 11.788895 11.129903 5.705714 13.093352 12.493640 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121785 4.472364 3.626681 5.449166 5.724482 34 H 2.942636 4.214239 4.642639 4.232651 5.214966 35 H 4.577627 3.786322 4.055880 5.598622 4.952847 36 H 3.417951 2.943272 5.331435 4.193482 3.797783 37 H 4.595762 4.579258 4.296012 5.552202 5.533386 38 H 3.969430 2.874381 4.901453 5.023337 4.187872 39 H 3.352741 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411827 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323664 4.700016 7.061391 3.989041 5.211881 43 H 7.551028 8.276481 2.211950 8.896371 9.535872 44 H 5.402232 4.693565 8.106448 5.875239 5.211921 45 H 9.239817 9.497023 2.735936 10.604702 10.837896 46 H 7.305303 6.537652 2.666694 8.560535 7.901789 47 H 11.245058 11.129998 4.657203 12.608257 12.507581 48 H 9.738725 8.758997 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763865 8.815014 0.000000 24 C 7.894089 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228552 8.128333 0.000000 26 C 8.980096 3.028771 11.066723 1.400548 9.295068 27 C 8.047136 3.765219 9.704332 1.400289 7.931192 28 C 10.048155 4.410189 12.167558 2.421230 10.159183 29 C 9.221504 4.947471 10.938259 2.420435 8.923975 30 C 10.157333 5.207354 12.109943 2.792413 9.990673 31 C 11.415349 6.621860 13.386674 4.230940 11.103753 32 H 4.775945 4.234027 4.824285 5.696455 5.927209 33 H 3.249911 3.800402 6.104908 4.647114 3.886485 34 H 2.646204 4.410902 5.194181 5.927459 4.133392 35 H 6.317109 4.857266 5.723636 4.842779 6.503513 36 H 5.993553 5.800002 4.322663 6.365261 6.457593 37 H 6.880167 4.686020 5.939097 5.334316 7.534555 38 H 3.771899 5.611252 5.075618 5.596464 3.255610 39 H 4.695359 7.212743 3.374477 7.350505 4.263943 40 H 4.572088 8.505806 2.162048 9.972979 5.820634 41 H 5.659598 9.383926 2.139944 9.782492 5.328603 42 H 1.081186 6.830479 4.884105 8.231083 3.149097 43 H 7.528466 1.079716 9.783715 2.942529 8.467950 44 H 3.131976 8.537503 5.763341 8.743886 1.080287 45 H 9.133775 2.734612 11.312907 2.160692 9.671314 46 H 7.397610 4.023476 8.789965 2.144554 7.166132 47 H 10.926213 5.077213 13.163928 3.406425 11.098885 48 H 9.545818 5.889417 11.089655 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755045 4.908998 6.846521 6.150369 7.016347 34 H 6.962539 6.385368 8.189911 7.704142 8.516598 35 H 6.162569 4.636098 7.099727 5.818020 6.952365 36 H 7.643252 6.328619 8.696051 7.561439 8.660593 37 H 6.466085 5.532107 7.557659 6.772061 7.691287 38 H 6.936985 5.226523 7.792178 6.311383 7.520285 39 H 8.741372 6.936248 9.624971 8.014152 9.302239 40 H 11.144688 10.212321 12.378213 11.543044 12.560931 41 H 11.163375 9.420716 12.093973 10.500036 11.792796 42 H 9.247435 8.547071 10.396171 9.777033 10.636714 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916582 8.402499 10.679077 9.285016 10.390054 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339921 3.341167 0.000000 34 H 9.893790 2.573863 1.783483 0.000000 35 H 8.200744 3.061796 4.238089 4.687725 0.000000 36 H 9.943487 2.509400 4.736685 4.532748 1.778523 37 H 9.003754 2.491902 4.900985 4.835081 1.775137 38 H 8.697811 4.037876 2.548376 3.499531 3.434278 39 H 10.458432 4.277047 4.511725 4.671529 3.439440 40 H 13.925413 4.518387 6.127528 4.698696 6.488558 41 H 12.943048 5.762691 6.580692 6.223677 5.501805 42 H 11.942036 4.683714 3.643008 2.539144 6.703825 43 H 6.625250 5.171890 4.617357 5.172903 5.919776 44 H 11.413943 6.866890 4.775142 5.184956 7.118381 45 H 4.588771 6.832748 5.972471 6.974410 6.619825 46 H 4.605526 5.574608 4.396614 5.879924 3.792272 47 H 2.671226 8.955806 7.747477 9.034557 8.115544 48 H 2.672554 8.056060 6.631182 8.241824 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052542 4.605688 2.415215 0.000000 40 H 5.022573 6.229377 5.996728 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506494 4.295010 42 H 6.219129 6.998033 4.581583 5.354646 4.198507 43 H 6.846022 5.664849 6.588532 8.267687 9.343636 44 H 7.141380 8.294931 3.774567 4.628941 6.596029 45 H 7.947513 6.666721 7.464451 9.246999 11.185454 46 H 5.505010 4.936350 4.299023 5.911040 9.446108 47 H 9.679185 8.465185 8.829143 10.685879 13.288410 48 H 7.813021 7.194268 6.398724 7.991249 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138580 0.000000 43 H 10.425419 7.478773 0.000000 44 H 5.536358 4.164859 9.324058 0.000000 45 H 11.601787 9.278572 2.277357 10.372152 0.000000 46 H 8.396537 7.964883 4.766844 7.606870 4.292404 47 H 13.148095 11.227584 4.714400 11.628733 2.464817 48 H 10.444484 10.192801 6.321583 9.266680 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954381185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000002970 -0.000001625 2 9 -0.000000043 -0.000002263 -0.000001111 3 9 0.000000206 0.000001162 -0.000001350 4 8 0.000000067 0.000001376 0.000000476 5 7 -0.000000047 -0.000000936 0.000002352 6 7 -0.000000047 -0.000000295 -0.000001058 7 7 -0.000000229 0.000000347 0.000003194 8 7 -0.000000421 -0.000001269 0.000003931 9 7 0.000000081 0.000002536 0.000001515 10 6 0.000000004 0.000000065 -0.000000281 11 6 0.000000151 -0.000000456 -0.000001665 12 6 -0.000000210 -0.000001301 0.000000987 13 6 0.000000145 0.000000354 -0.000000451 14 6 0.000000264 0.000001008 -0.000002768 15 6 0.000000030 -0.000000933 -0.000001460 16 6 -0.000000062 -0.000000888 -0.000000914 17 6 0.000000049 0.000001799 -0.000000368 18 6 -0.000000014 -0.000001098 -0.000000879 19 6 0.000000112 -0.000000584 -0.000001194 20 6 0.000000139 0.000002083 -0.000000590 21 6 -0.000000354 -0.000001865 0.000002843 22 6 -0.000000123 -0.000002508 -0.000001027 23 6 0.000000042 0.000000892 -0.000001221 24 6 0.000000078 -0.000000308 -0.000000271 25 6 -0.000000101 0.000000080 0.000003907 26 6 0.000000003 -0.000001085 -0.000000314 27 6 0.000000054 0.000001244 0.000000186 28 6 0.000000075 -0.000000292 -0.000000072 29 6 0.000000207 0.000002016 0.000000684 30 6 0.000000064 0.000001164 0.000000684 31 6 -0.000000217 0.000001896 0.000001239 32 1 0.000000056 -0.000001321 -0.000002250 33 1 -0.000000170 -0.000001312 0.000001379 34 1 -0.000000116 -0.000002412 0.000000504 35 1 0.000000198 0.000001866 -0.000002235 36 1 0.000000229 0.000001431 -0.000003010 37 1 0.000000257 0.000000650 -0.000003853 38 1 -0.000000032 0.000001425 0.000001457 39 1 0.000000115 0.000002714 -0.000000020 40 1 0.000000004 -0.000001528 -0.000001608 41 1 0.000000194 0.000003236 -0.000000516 42 1 -0.000000231 -0.000002968 0.000002239 43 1 -0.000000099 -0.000003499 -0.000001004 44 1 -0.000000254 0.000000971 0.000004933 45 1 -0.000000078 -0.000002232 -0.000000827 46 1 0.000000026 0.000001829 0.000000251 47 1 -0.000000096 -0.000000947 0.000000033 48 1 0.000000072 0.000003127 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001449 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 0.000000058 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= -2.91D-11 DEPred=-1.77D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00294 0.00348 0.00414 0.00618 0.00781 Eigenvalues --- 0.00904 0.01147 0.01343 0.01504 0.01517 Eigenvalues --- 0.01731 0.01841 0.01944 0.02098 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02238 0.02245 Eigenvalues --- 0.02275 0.02281 0.02284 0.02328 0.02475 Eigenvalues --- 0.02510 0.02684 0.02845 0.03382 0.04049 Eigenvalues --- 0.04683 0.04903 0.05269 0.05536 0.05619 Eigenvalues --- 0.05653 0.05859 0.05988 0.06622 0.06748 Eigenvalues --- 0.07525 0.08321 0.08418 0.09314 0.12670 Eigenvalues --- 0.14722 0.15552 0.15945 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16009 0.16013 Eigenvalues --- 0.16066 0.16099 0.16263 0.16697 0.17203 Eigenvalues --- 0.17771 0.19785 0.21180 0.21973 0.22309 Eigenvalues --- 0.22641 0.23128 0.23501 0.24090 0.24164 Eigenvalues --- 0.24464 0.24796 0.24941 0.25028 0.25122 Eigenvalues --- 0.25811 0.25914 0.26148 0.26575 0.27855 Eigenvalues --- 0.28686 0.29010 0.29449 0.30364 0.31683 Eigenvalues --- 0.32687 0.33472 0.34134 0.34421 0.34544 Eigenvalues --- 0.34554 0.34581 0.34800 0.35113 0.35233 Eigenvalues --- 0.35464 0.35484 0.35555 0.35624 0.35633 Eigenvalues --- 0.35714 0.35927 0.36052 0.36138 0.36426 Eigenvalues --- 0.37708 0.40032 0.41522 0.42169 0.42841 Eigenvalues --- 0.43231 0.44056 0.44825 0.45864 0.46598 Eigenvalues --- 0.46670 0.46879 0.47532 0.47559 0.47881 Eigenvalues --- 0.48219 0.49659 0.50267 0.51578 0.52777 Eigenvalues --- 0.53048 0.53896 0.56243 0.57009 0.61703 Eigenvalues --- 0.64702 0.72519 1.30772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.83948261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93753497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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-0.00000 -1.02243 D11 1.05205 0.00000 0.00000 -0.00000 -0.00000 1.05205 D12 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D13 1.96214 -0.00000 0.00000 -0.00002 -0.00002 1.96212 D14 -2.24657 -0.00000 0.00000 -0.00002 -0.00002 -2.24659 D15 -0.17486 -0.00000 0.00000 -0.00002 -0.00002 -0.17488 D16 -0.02136 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 0.00000 0.00000 0.00002 0.00002 -3.01891 D19 0.12767 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24125 -0.00000 0.00000 -0.00001 -0.00001 1.24124 D32 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00001 -0.00001 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18726 -0.00000 0.00000 -0.00001 -0.00001 1.18725 D37 -2.94811 -0.00000 0.00000 -0.00001 -0.00001 -2.94812 D38 -0.89747 -0.00000 0.00000 -0.00001 -0.00001 -0.89748 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78824 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89774 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25902 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85048 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91287 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86289 0.00000 0.00000 -0.00001 -0.00001 1.86288 D64 -1.27583 -0.00000 0.00000 -0.00001 -0.00001 -1.27584 D65 -2.26158 0.00000 0.00000 -0.00001 -0.00001 -2.26159 D66 0.88288 -0.00000 0.00000 -0.00001 -0.00001 0.88287 D67 -0.17225 -0.00000 0.00000 -0.00001 -0.00001 -0.17226 D68 2.97221 -0.00000 0.00000 -0.00001 -0.00001 2.97220 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00896 D70 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D74 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00004 0.00004 -2.95245 D90 0.18954 0.00000 0.00000 0.00003 0.00003 0.18957 D91 0.19918 0.00000 0.00000 0.00004 0.00004 0.19922 D92 -2.94198 0.00000 0.00000 0.00004 0.00004 -2.94194 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-2.028610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575250 2.611119 2 9 0 -3.549021 -0.892825 1.752683 3 9 0 -6.948394 -0.977052 -1.461345 4 8 0 -0.786721 0.285445 -1.240521 5 7 0 -2.176592 2.001768 0.771963 6 7 0 1.562171 -1.048754 0.241947 7 7 0 -1.970215 2.735668 -0.340496 8 7 0 -3.793285 3.474998 0.761700 9 7 0 8.674555 0.822501 -1.718261 10 6 0 -1.503634 -0.190078 -0.129141 11 6 0 -0.871353 -1.552347 0.278035 12 6 0 -1.367127 0.826960 1.029347 13 6 0 -2.977646 -0.400921 -0.488534 14 6 0 -0.777676 -2.496296 -0.923295 15 6 0 0.491064 -1.368076 0.895013 16 6 0 -3.933644 -0.747350 0.463654 17 6 0 -3.427249 -0.257162 -1.801623 18 6 0 2.658350 -0.942778 1.073576 19 6 0 -5.271760 -0.946257 0.173237 20 6 0 -4.761797 -0.448910 -2.146735 21 6 0 -3.273834 2.445873 1.406122 22 6 0 2.401170 -1.189139 2.394518 23 6 0 -5.660462 -0.789936 -1.148823 24 6 0 3.961486 -0.574991 0.488680 25 6 0 -2.963066 3.608045 -0.300683 26 6 0 5.147305 -0.667933 1.228092 27 6 0 4.015782 -0.122107 -0.835238 28 6 0 6.361379 -0.307466 0.665596 29 6 0 5.226191 0.239282 -1.407628 30 6 0 6.402995 0.149070 -0.656892 31 6 0 7.661399 0.522203 -1.245580 32 1 0 -1.530170 -1.985182 1.038832 33 1 0 -0.318868 1.128073 1.100293 34 1 0 -1.690840 0.404724 1.980788 35 1 0 -0.106669 -2.071750 -1.670549 36 1 0 -1.762963 -2.646159 -1.370733 37 1 0 -0.385880 -3.465398 -0.607113 38 1 0 -1.007185 1.226961 -1.351369 39 1 0 -2.700780 0.003011 -2.562544 40 1 0 -5.980664 -1.210175 0.947678 41 1 0 -5.109321 -0.338294 -3.166650 42 1 0 -3.641032 1.995446 2.317848 43 1 0 3.078629 -1.157006 3.234639 44 1 0 -3.084686 4.365023 -1.061744 45 1 0 5.127637 -1.037473 2.247882 46 1 0 3.095204 -0.057250 -1.403570 47 1 0 7.278756 -0.382274 1.238559 48 1 0 5.267631 0.592358 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429352 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969732 3.350229 6.052365 2.987908 0.000000 6 N 2.561670 5.332065 8.679636 3.081411 4.854375 7 N 5.886806 4.476604 6.310536 2.866059 1.348617 8 N 7.035486 4.485486 5.892147 4.818876 2.187283 9 N 9.349405 12.822074 15.728348 9.488541 11.195502 10 C 3.804278 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347192 2.385509 3.818292 12 C 3.566909 2.870807 6.372484 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829037 14 C 3.956151 4.172808 6.377724 2.799785 5.006340 15 C 1.746748 4.157372 7.813505 2.987871 4.299695 16 C 5.211783 1.353031 3.584286 3.724781 3.277183 17 C 6.212557 3.612753 3.610054 2.753478 3.645579 18 C 2.536693 6.244608 9.935619 4.328059 5.669037 19 C 6.519921 2.337806 2.341775 4.861211 4.316177 20 C 7.362223 4.107718 2.351574 4.142671 4.605204 21 C 5.809632 3.367898 5.782835 4.225861 1.342880 22 C 1.716806 5.992038 10.115682 5.054756 5.811238 23 C 7.466652 3.589918 1.338451 4.991813 4.860080 24 C 3.983416 7.622758 11.090074 5.126009 6.663028 25 C 7.005415 4.981715 6.184909 4.081598 2.085482 26 C 4.705202 8.715036 12.394941 6.497357 7.808638 27 C 4.970296 8.032283 11.015266 4.836775 6.740878 28 C 6.079880 9.987013 13.495269 7.421601 8.845385 29 C 6.288639 9.395402 12.235313 6.015411 7.915692 30 C 6.759823 10.292435 13.422924 7.214655 8.892887 31 C 8.194241 11.690398 14.688104 8.451439 10.151141 32 H 2.793713 2.403869 6.051807 3.302107 4.047821 33 H 3.273668 3.865686 7.412433 2.531466 2.079010 34 H 3.199752 2.277828 6.434241 3.347908 2.061010 35 H 4.393195 4.995815 6.931907 2.490735 5.181119 36 H 4.824830 4.002487 5.448194 3.092620 5.134730 37 H 3.899072 4.710863 7.070231 3.825010 5.915945 38 H 5.158958 4.537572 6.337802 0.973316 2.544873 39 H 6.411972 4.488120 4.496153 2.343317 3.922848 40 H 6.935437 2.581014 2.606577 5.831135 4.981808 41 H 8.315988 5.190557 2.588100 4.773248 5.439619 42 H 5.661325 2.944484 5.835811 4.871672 2.129410 43 H 2.453882 6.796449 11.073655 6.086760 6.607570 44 H 7.963892 5.981769 6.604974 4.685676 3.126034 45 H 4.432967 8.691981 12.632994 6.992760 8.047800 46 H 4.894651 7.403096 10.085794 3.900432 6.063359 47 H 6.784592 10.851992 14.493276 8.464255 9.762427 48 H 7.113973 9.871694 12.354611 6.178099 8.226056 6 7 8 9 10 6 N 0.000000 7 N 5.209496 0.000000 8 N 7.029608 2.255001 0.000000 9 N 7.611176 10.902732 12.985876 0.000000 10 C 3.205338 2.970246 4.412356 10.351142 0.000000 11 C 2.485347 4.469581 5.834880 10.037403 1.556069 12 C 3.566383 2.425563 3.601387 10.410799 1.547609 13 C 4.643623 3.297730 4.153444 11.780610 1.531774 14 C 2.987985 5.397708 6.898511 10.049431 2.544865 15 C 1.294501 4.942175 6.467518 8.865515 2.532862 16 C 5.508537 4.078373 4.235180 12.891542 2.562598 17 C 5.449506 3.635226 4.542425 12.150155 2.549900 18 C 1.380016 6.078995 7.825446 6.863329 4.397180 19 C 6.835045 4.971991 4.698901 14.184709 3.855128 20 C 6.786618 4.604016 4.979364 13.503171 3.841003 21 C 6.079036 2.198654 1.320684 12.456368 3.526880 22 C 2.314560 6.480233 7.924112 7.766402 4.755468 23 C 7.359868 5.167320 5.032505 14.436652 4.321898 24 C 2.458057 6.843470 8.752910 5.388560 5.513384 25 C 6.515980 1.322263 1.354852 12.050020 4.072482 26 C 3.737739 8.043884 9.864865 4.831550 6.804808 27 C 2.835349 6.651601 8.744764 4.834892 5.564813 28 C 4.874565 8.926833 10.836673 3.508615 7.905936 29 C 4.219618 7.691487 9.824805 3.511104 6.863630 30 C 5.067176 8.769336 10.818426 2.596150 7.931477 31 C 6.471570 9.924041 11.998249 1.157623 9.260217 32 H 3.327837 4.937876 5.917099 10.937141 2.141790 33 H 3.002273 2.717938 4.206457 9.429701 2.157012 34 H 3.964625 3.301471 3.915741 11.013578 2.200144 35 H 2.736639 5.324764 7.090373 9.246019 2.805020 36 H 4.026035 5.483466 6.792498 11.004279 2.764260 37 H 3.218070 6.405812 7.851952 10.085247 3.493645 38 H 3.784062 2.055600 4.157053 9.697127 1.936053 39 H 5.210003 3.597031 4.929387 11.436022 2.718803 40 H 7.577498 5.771722 5.173979 15.033776 4.716348 41 H 7.525430 5.224019 5.630726 13.908290 4.716928 42 H 6.375723 3.225888 2.152638 13.013056 3.915705 43 H 3.356720 7.309263 8.648358 7.730721 5.766030 44 H 7.252715 2.101675 2.149234 12.298789 4.911050 45 H 4.091020 8.444868 10.107125 5.636525 7.095214 46 H 2.457843 5.881240 8.038436 5.657044 4.774004 47 H 5.840956 9.887287 11.734395 3.484613 8.890327 48 H 4.855249 7.832905 10.030417 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393057 3.865562 4.488810 17 C 3.540493 3.665217 1.395353 3.578466 4.884583 18 C 3.669231 4.397543 5.873521 4.266988 2.215827 19 C 4.443187 4.373029 2.449141 4.878708 5.823146 20 C 4.715150 4.820698 2.436212 4.643469 6.139189 21 C 4.798986 2.529501 3.432446 6.006832 5.383484 22 C 3.914182 4.486469 6.153449 4.777197 2.434962 23 C 5.054974 5.078534 2.790128 5.177270 6.507901 24 C 4.935173 5.536416 7.009765 5.305163 3.583005 25 C 5.598199 3.471374 4.013391 6.513567 6.174341 26 C 6.157032 6.686705 8.308606 6.563291 4.720352 27 C 5.212393 5.775215 7.007565 5.349931 4.119447 28 C 7.349309 7.819785 9.410534 7.634243 5.969768 29 C 6.575062 7.053797 8.279948 6.615466 5.505196 30 C 7.528948 7.979833 9.398259 7.657087 6.297704 31 C 8.912520 9.315710 10.705819 8.968456 7.718096 32 H 1.095536 2.816880 2.633993 2.162736 2.118228 33 H 2.857622 1.092954 3.454171 4.176298 2.632278 34 H 2.720488 1.090097 2.898704 4.205173 3.013707 35 H 2.156734 4.157007 3.525810 1.090357 2.726637 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015262 1.092078 2.724733 38 H 3.224587 2.440772 2.697629 3.754805 3.745023 39 H 3.719520 3.919082 2.131040 3.554152 4.901270 40 H 5.164355 5.043938 3.425743 5.676771 6.473868 41 H 5.594654 5.741797 3.423487 5.334113 6.994417 42 H 4.941538 2.862907 3.749458 6.235348 5.514704 43 H 4.949763 5.344546 7.149276 5.826938 3.494838 44 H 6.458260 4.454275 4.801484 7.240107 7.034437 45 H 6.335082 6.866068 8.578390 6.859829 4.841215 46 H 4.560338 5.158808 6.151008 4.602044 3.712586 47 H 8.289508 8.732543 10.400816 8.605161 6.867502 48 H 7.044923 7.487034 8.529249 6.954250 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623034 6.765453 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394152 4.197566 6.839908 4.125320 4.818361 22 C 6.637265 7.242006 1.368108 7.991679 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897051 7.742087 1.474970 9.246090 9.113560 25 C 4.527217 4.172303 7.361990 5.127995 4.806478 26 C 9.113414 9.103345 2.508847 10.476025 10.470326 27 C 8.079073 7.506720 2.481873 9.378415 8.881031 28 C 10.306395 10.094897 3.779219 11.661063 11.474069 29 C 9.400942 8.676619 3.761310 10.682304 10.038914 30 C 10.435771 9.905006 4.267204 11.755372 11.279619 31 C 11.788905 11.129902 5.705713 13.093358 12.493636 32 H 2.764009 3.827943 4.316423 3.978457 4.790761 33 H 4.121787 4.472362 3.626701 5.449167 5.724481 34 H 2.942642 4.214242 4.642655 4.232656 5.214970 35 H 4.577619 3.786312 4.055876 5.598611 4.952835 36 H 3.417939 2.943267 5.331431 4.193467 3.797773 37 H 4.595754 4.579253 4.296005 5.552193 5.533379 38 H 3.969430 2.874380 4.901456 5.023336 4.187871 39 H 3.352741 1.083720 6.544933 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323640 4.699998 7.061415 3.989016 5.211861 43 H 7.551036 8.276479 2.211949 8.896381 9.535872 44 H 5.402214 4.693544 8.106466 5.875216 5.211896 45 H 9.239830 9.497023 2.735935 10.604712 10.837895 46 H 7.305304 6.537645 2.666694 8.560534 7.901781 47 H 11.245073 11.130000 4.657203 12.608268 12.507580 48 H 9.738729 8.758993 4.631821 10.965088 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811455 0.000000 23 C 4.763843 8.815018 0.000000 24 C 7.894123 2.538500 9.762659 0.000000 25 C 2.088158 7.684537 5.228530 8.128365 0.000000 26 C 8.980149 3.028773 11.066727 1.400548 9.295121 27 C 8.047156 3.765216 9.704330 1.400289 7.931210 28 C 10.048213 4.410190 12.167562 2.421230 10.159242 29 C 9.221533 4.947468 10.938258 2.420434 8.924003 30 C 10.157380 5.207352 12.109943 2.792412 9.990721 31 C 11.415400 6.621859 13.386675 4.230939 11.103806 32 H 4.775931 4.234029 4.824289 5.696455 5.927199 33 H 3.249916 3.800407 6.104909 4.647142 3.886487 34 H 2.646205 4.410909 5.194187 5.927480 4.133392 35 H 6.317101 4.857266 5.723623 4.842773 6.503507 36 H 5.993534 5.800002 4.322650 6.365256 6.457578 37 H 6.880155 4.686021 5.939088 5.334305 7.534546 38 H 3.771897 5.611247 5.075617 5.596472 3.255607 39 H 4.695347 7.212737 3.374476 7.350500 4.263928 40 H 4.572066 8.505817 2.162047 9.972988 5.820614 41 H 5.659580 9.383923 2.139944 9.782485 5.328581 42 H 1.081186 6.830495 4.884082 8.231117 3.149098 43 H 7.528479 1.079716 9.783720 2.942528 8.467957 44 H 3.131976 8.537510 5.763315 8.743917 1.080287 45 H 9.133837 2.734616 11.312911 2.160691 9.671375 46 H 7.397610 4.023472 8.789960 2.144554 7.166127 47 H 10.926282 5.077215 13.163933 3.406425 11.098956 48 H 9.545837 5.889414 11.089652 3.405707 9.021146 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808791 6.143351 8.076545 7.522089 8.388422 33 H 5.755086 4.909014 6.846564 6.150390 7.016380 34 H 6.962570 6.385380 8.189944 7.704158 8.516624 35 H 6.162554 4.636103 7.099713 5.818023 6.952358 36 H 7.643237 6.328624 8.696037 7.561442 8.660586 37 H 6.466060 5.532112 7.557634 6.772062 7.691274 38 H 6.937001 5.226525 7.792198 6.311390 7.520300 39 H 8.741368 6.936241 9.624968 8.014145 9.302234 40 H 11.144701 10.212326 12.378226 11.543050 12.560940 41 H 11.163369 9.420707 12.093967 10.500027 11.792788 42 H 9.247488 8.547091 10.396228 9.777061 10.636760 43 H 2.923157 4.302693 4.254192 5.302102 5.282165 44 H 9.916636 8.402516 10.679139 9.285044 10.390104 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339956 3.341165 0.000000 34 H 9.893818 2.573858 1.783483 0.000000 35 H 8.200737 3.061796 4.238097 4.687727 0.000000 36 H 9.943480 2.509400 4.736687 4.532745 1.778523 37 H 9.003739 2.491902 4.900990 4.835080 1.775137 38 H 8.697829 4.037875 2.548374 3.499532 3.434282 39 H 10.458428 4.277049 4.511723 4.671532 3.439433 40 H 13.925423 4.518390 6.127530 4.698702 6.488547 41 H 12.943040 5.762694 6.580690 6.223681 5.501792 42 H 11.942086 4.683697 3.643014 2.539144 6.703813 43 H 6.625246 5.171892 4.617359 5.172908 5.919776 44 H 11.414000 6.866880 4.775144 5.184956 7.118375 45 H 4.588771 6.832740 5.972517 6.974446 6.619803 46 H 4.605526 5.574615 4.396613 5.879924 3.792292 47 H 2.671225 8.955801 7.747525 9.034595 8.115525 48 H 2.672553 8.056066 6.631196 8.241835 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791468 0.000000 39 H 3.052542 4.605685 2.415214 0.000000 40 H 5.022557 6.229367 5.996728 4.954909 0.000000 41 H 4.444060 6.216181 4.751083 2.506493 4.295010 42 H 6.219105 6.998016 4.581580 5.354633 4.198482 43 H 6.846024 5.664852 6.588523 8.267680 9.343650 44 H 7.141365 8.294922 3.774563 4.628923 6.596006 45 H 7.947491 6.666685 7.464469 9.246995 11.185468 46 H 5.505026 4.936371 4.299013 5.911030 9.446109 47 H 9.679166 8.465152 8.829166 10.685877 13.288425 48 H 7.813031 7.194278 6.398727 7.991242 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425417 7.478790 0.000000 44 H 5.536332 4.164860 9.324063 0.000000 45 H 11.601781 9.278634 2.277369 10.372214 0.000000 46 H 8.396527 7.964884 4.766835 7.606864 4.292403 47 H 13.148090 11.227652 4.714405 11.628807 2.464818 48 H 10.444474 10.192820 6.321576 9.266698 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890463 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954812664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2127 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000108 -0.000002889 -0.000001643 2 9 -0.000000051 -0.000002291 -0.000001071 3 9 0.000000034 0.000001151 -0.000001411 4 8 0.000000014 0.000001296 0.000000363 5 7 -0.000000254 -0.000001240 0.000002264 6 7 0.000000232 -0.000000072 -0.000000878 7 7 -0.000000230 0.000000044 0.000003093 8 7 -0.000000214 -0.000001037 0.000003774 9 7 0.000000000 0.000002590 0.000001557 10 6 -0.000000026 -0.000000010 -0.000000048 11 6 -0.000000024 -0.000000279 -0.000001724 12 6 0.000000022 -0.000001307 0.000000968 13 6 -0.000000120 0.000000302 -0.000000504 14 6 0.000000167 0.000000957 -0.000002771 15 6 -0.000000012 -0.000001153 -0.000001405 16 6 0.000000150 -0.000000729 -0.000001049 17 6 0.000000198 0.000001797 -0.000000298 18 6 0.000000099 -0.000001004 -0.000000674 19 6 -0.000000020 -0.000000605 -0.000001321 20 6 0.000000146 0.000002118 -0.000000732 21 6 -0.000000142 -0.000001819 0.000002587 22 6 0.000000036 -0.000002698 -0.000001283 23 6 0.000000209 0.000000884 -0.000000848 24 6 -0.000000154 -0.000000286 -0.000000418 25 6 -0.000000364 0.000000212 0.000004365 26 6 -0.000000107 -0.000001049 -0.000000438 27 6 0.000000043 0.000001184 0.000000285 28 6 -0.000000102 -0.000000370 0.000000262 29 6 -0.000000116 0.000001885 0.000000714 30 6 -0.000000011 0.000001217 0.000000594 31 6 0.000000221 0.000001967 0.000001027 32 1 0.000000108 -0.000001312 -0.000002208 33 1 -0.000000110 -0.000001295 0.000001442 34 1 -0.000000179 -0.000002401 0.000000479 35 1 0.000000269 0.000001904 -0.000002286 36 1 0.000000292 0.000001406 -0.000002983 37 1 0.000000294 0.000000637 -0.000003878 38 1 -0.000000023 0.000001480 0.000001491 39 1 0.000000151 0.000002737 -0.000000022 40 1 0.000000055 -0.000001526 -0.000001560 41 1 0.000000175 0.000003250 -0.000000580 42 1 -0.000000332 -0.000002907 0.000002204 43 1 -0.000000129 -0.000003500 -0.000001084 44 1 -0.000000275 0.000000966 0.000004996 45 1 -0.000000026 -0.000002234 -0.000000710 46 1 0.000000131 0.000001792 0.000000208 47 1 -0.000000000 -0.000000914 0.000000138 48 1 0.000000084 0.000003154 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000058 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= 1.36D-11 DEPred=-2.03D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00243 0.00316 0.00393 0.00637 0.00786 Eigenvalues --- 0.00910 0.01146 0.01356 0.01504 0.01515 Eigenvalues --- 0.01734 0.01842 0.01947 0.02098 0.02122 Eigenvalues --- 0.02151 0.02157 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02239 0.02244 Eigenvalues --- 0.02274 0.02281 0.02285 0.02328 0.02485 Eigenvalues --- 0.02514 0.02688 0.02850 0.03401 0.04053 Eigenvalues --- 0.04685 0.04896 0.05276 0.05533 0.05619 Eigenvalues --- 0.05653 0.05861 0.05996 0.06679 0.06840 Eigenvalues --- 0.07543 0.08378 0.08426 0.09316 0.12673 Eigenvalues --- 0.14727 0.15579 0.15941 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16009 0.16013 Eigenvalues --- 0.16066 0.16099 0.16266 0.16685 0.17236 Eigenvalues --- 0.17738 0.19895 0.21162 0.21974 0.22313 Eigenvalues --- 0.22641 0.23166 0.23505 0.24080 0.24154 Eigenvalues --- 0.24447 0.24782 0.24941 0.25021 0.25125 Eigenvalues --- 0.25812 0.25915 0.26136 0.26584 0.27874 Eigenvalues --- 0.28720 0.29103 0.29448 0.30400 0.31683 Eigenvalues --- 0.32730 0.33413 0.34131 0.34426 0.34547 Eigenvalues --- 0.34555 0.34584 0.34797 0.35108 0.35315 Eigenvalues --- 0.35469 0.35487 0.35553 0.35628 0.35649 Eigenvalues --- 0.35718 0.35926 0.36069 0.36167 0.36400 Eigenvalues --- 0.37730 0.40032 0.41563 0.42233 0.42889 Eigenvalues --- 0.43236 0.44081 0.44860 0.45878 0.46607 Eigenvalues --- 0.46673 0.46884 0.47529 0.47564 0.47934 Eigenvalues --- 0.48290 0.49657 0.50244 0.51892 0.52804 Eigenvalues --- 0.53173 0.53891 0.56223 0.57002 0.61747 Eigenvalues --- 0.64672 0.72331 1.30846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.45034262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42704054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 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2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 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0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000032 0.000004 NO Predicted change in Energy=-2.094364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575292 2.611106 2 9 0 -3.549013 -0.892827 1.752685 3 9 0 -6.948409 -0.977036 -1.461320 4 8 0 -0.786728 0.285424 -1.240539 5 7 0 -2.176571 2.001760 0.771950 6 7 0 1.562165 -1.048762 0.241942 7 7 0 -1.970192 2.735657 -0.340511 8 7 0 -3.793226 3.475032 0.761716 9 7 0 8.674539 0.822553 -1.718240 10 6 0 -1.503635 -0.190092 -0.129153 11 6 0 -0.871358 -1.552364 0.278021 12 6 0 -1.367115 0.826945 1.029333 13 6 0 -2.977651 -0.400927 -0.488537 14 6 0 -0.777683 -2.496311 -0.923311 15 6 0 0.491058 -1.368098 0.895002 16 6 0 -3.933644 -0.747349 0.463658 17 6 0 -3.427262 -0.257166 -1.801622 18 6 0 2.658341 -0.942792 1.073574 19 6 0 -5.271763 -0.946250 0.173251 20 6 0 -4.761813 -0.448906 -2.146725 21 6 0 -3.273791 2.445893 1.406128 22 6 0 2.401162 -1.189175 2.394511 23 6 0 -5.660473 -0.789927 -1.148807 24 6 0 3.961477 -0.574991 0.488683 25 6 0 -2.963020 3.608061 -0.300679 26 6 0 5.147289 -0.667888 1.228110 27 6 0 4.015777 -0.122138 -0.835246 28 6 0 6.361361 -0.307409 0.665619 29 6 0 5.226185 0.239262 -1.407632 30 6 0 6.402983 0.149095 -0.656881 31 6 0 7.661385 0.522242 -1.245563 32 1 0 -1.530177 -1.985199 1.038817 33 1 0 -0.318853 1.128049 1.100278 34 1 0 -1.690831 0.404713 1.980774 35 1 0 -0.106674 -2.071764 -1.670564 36 1 0 -1.762969 -2.646171 -1.370750 37 1 0 -0.385888 -3.465414 -0.607131 38 1 0 -1.007183 1.226943 -1.351384 39 1 0 -2.700796 0.003004 -2.562548 40 1 0 -5.980662 -1.210163 0.947698 41 1 0 -5.109345 -0.338288 -3.166638 42 1 0 -3.640987 1.995474 2.317859 43 1 0 3.078619 -1.157053 3.234634 44 1 0 -3.084633 4.365043 -1.061737 45 1 0 5.127618 -1.037399 2.247911 46 1 0 3.095204 -0.057314 -1.403590 47 1 0 7.278733 -0.382182 1.238596 48 1 0 5.267628 0.592314 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542657 4.240033 6.293557 0.000000 5 N 4.969739 3.350235 6.052368 2.987906 0.000000 6 N 2.561670 5.332053 8.679638 3.081412 4.854353 7 N 5.886816 4.476610 6.310542 2.866057 1.348616 8 N 7.035489 4.485516 5.892196 4.818885 2.187283 9 N 9.349406 12.822054 15.728351 9.488534 11.195453 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347193 2.385509 3.818291 12 C 3.566916 2.870807 6.372483 2.404665 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829039 14 C 3.956146 4.172815 6.377736 2.799779 5.006340 15 C 1.746747 4.157364 7.813504 2.987877 4.299689 16 C 5.211775 1.353031 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536694 6.244592 9.935618 4.328064 5.669016 19 C 6.519911 2.337806 2.341775 4.861211 4.316181 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809635 3.367923 5.782864 4.225867 1.342880 22 C 1.716806 5.992023 10.115676 5.054767 5.811231 23 C 7.466645 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622740 11.090075 5.126009 6.662996 25 C 7.005421 4.981735 6.184943 4.081605 2.085482 26 C 4.705202 8.715013 12.394939 6.497353 7.808587 27 C 4.970298 8.032272 11.015271 4.836778 6.740860 28 C 6.079880 9.986989 13.495268 7.421595 8.845330 29 C 6.288641 9.395388 12.235318 6.015411 7.915666 30 C 6.759824 10.292416 13.422927 7.214651 8.892844 31 C 8.194243 11.690378 14.688107 8.451433 10.151095 32 H 2.793710 2.403868 6.051803 3.302107 4.047825 33 H 3.273676 3.865683 7.412434 2.531471 2.079011 34 H 3.199758 2.277822 6.434234 3.347908 2.061009 35 H 4.393192 4.995820 6.931923 2.490729 5.181114 36 H 4.824825 4.002501 5.448211 3.092613 5.134734 37 H 3.899063 4.710870 7.070244 3.825006 5.915945 38 H 5.158969 4.537573 6.337805 0.973316 2.544869 39 H 6.411977 4.488120 4.496154 2.343315 3.922845 40 H 6.935423 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661327 2.944514 5.835842 4.871679 2.129410 43 H 2.453882 6.796432 11.073648 6.086774 6.607566 44 H 7.963899 5.981790 6.605016 4.685683 3.126034 45 H 4.432967 8.691955 12.632991 6.992756 8.047741 46 H 4.894653 7.403092 10.085801 3.900442 6.063363 47 H 6.784591 10.851964 14.493273 8.464246 9.762362 48 H 7.113974 9.871683 12.354618 6.178099 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902679 12.985800 0.000000 10 C 3.205332 2.970246 4.412370 10.351129 0.000000 11 C 2.485347 4.469580 5.834894 10.037402 1.556069 12 C 3.566362 2.425563 3.601388 10.410763 1.547609 13 C 4.643621 3.297734 4.153475 11.780603 1.531774 14 C 2.987992 5.397706 6.898532 10.049441 2.544865 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508532 4.078378 4.235216 12.891530 2.562597 17 C 5.449510 3.635229 4.542458 12.150158 2.549900 18 C 1.380016 6.078976 7.825417 6.863330 4.397176 19 C 6.835042 4.971998 4.698946 14.184701 3.855128 20 C 6.786623 4.604021 4.979406 13.503176 3.841003 21 C 6.079014 2.198654 1.320684 12.456303 3.526891 22 C 2.314559 6.480230 7.924095 7.766404 4.755469 23 C 7.359869 5.167326 5.032552 14.436652 4.321897 24 C 2.458056 6.843438 8.752865 5.388561 5.513376 25 C 6.515960 1.322264 1.354851 12.049951 4.072492 26 C 3.737741 8.043833 9.864793 4.831551 6.804796 27 C 2.835344 6.651585 8.744738 4.834892 5.564808 28 C 4.874566 8.926777 10.836593 3.508616 7.905922 29 C 4.219614 7.691462 9.824767 3.511104 6.863624 30 C 5.067176 8.769291 10.818362 2.596150 7.931466 31 C 6.471570 9.923992 11.998178 1.157623 9.260205 32 H 3.327837 4.937878 5.917119 10.937141 2.141790 33 H 3.002245 2.717940 4.206450 9.429659 2.157013 34 H 3.964607 3.301471 3.915741 11.013545 2.200143 35 H 2.736646 5.324757 7.090387 9.246028 2.805019 36 H 4.026041 5.483467 6.792531 11.004289 2.764261 37 H 3.218080 6.405810 7.851973 10.085264 3.493645 38 H 3.784055 2.055596 4.157058 9.697105 1.936053 39 H 5.210010 3.597030 4.929412 11.436029 2.718803 40 H 7.577492 5.771729 5.174024 15.033765 4.716347 41 H 7.525439 5.224023 5.630767 13.908302 4.716928 42 H 6.375703 3.225888 2.152638 13.012994 3.915717 43 H 3.356719 7.309265 8.648340 7.730726 5.766032 44 H 7.252696 2.101676 2.149233 12.298714 4.911061 45 H 4.091027 8.444809 10.107041 5.636525 7.095201 46 H 2.457835 5.881247 8.038438 5.657044 4.774007 47 H 5.840959 9.887220 11.734300 3.484614 8.890310 48 H 4.855244 7.832890 10.030392 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879074 3.857660 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488805 17 C 3.540494 3.665216 1.395353 3.578473 4.884586 18 C 3.669232 4.397525 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878719 5.823142 20 C 4.715151 4.820697 2.436211 4.643480 6.139191 21 C 4.798997 2.529502 3.432468 6.006848 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790127 5.177281 6.507900 24 C 4.935173 5.536390 7.009761 5.305170 3.583005 25 C 5.598208 3.471376 4.013414 6.513580 6.174339 26 C 6.157036 6.686666 8.308598 6.563310 4.720355 27 C 5.212389 5.775200 7.007565 5.349926 4.119444 28 C 7.349312 7.819744 9.410525 7.634261 5.969769 29 C 6.575058 7.053777 8.279946 6.615463 5.505194 30 C 7.528947 7.979801 9.398253 7.657096 6.297704 31 C 8.912520 9.315676 10.705813 8.968465 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176292 2.632270 34 H 2.720488 1.090097 2.898699 4.205174 3.013702 35 H 2.156734 4.157002 3.525818 1.090357 2.726638 36 H 2.170214 4.240240 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724733 38 H 3.224586 2.440771 2.697631 3.754801 3.745025 39 H 3.719522 3.919080 2.131040 3.554157 4.901275 40 H 5.164354 5.043936 3.425742 5.676782 6.473861 41 H 5.594656 5.741796 3.423487 5.334123 6.994421 42 H 4.941552 2.862910 3.749481 6.235369 5.514701 43 H 4.949763 5.344544 7.149275 5.826936 3.494838 44 H 6.458269 4.454276 4.801508 7.240121 7.034436 45 H 6.335091 6.866023 8.578382 6.859858 4.841221 46 H 4.560330 5.158810 6.151013 4.602024 3.712581 47 H 8.289512 8.732495 10.400805 8.605185 6.867505 48 H 7.044916 7.487021 8.529249 6.954238 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765457 0.000000 19 C 1.383641 2.788754 7.981050 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394179 4.197588 6.839881 4.125350 4.818386 22 C 6.637256 7.242009 1.368108 7.991670 8.513462 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742091 1.474970 9.246083 9.113565 25 C 4.527242 4.172329 7.361966 5.128026 4.806509 26 C 9.113400 9.103346 2.508847 10.476014 10.470329 27 C 8.079067 7.506727 2.481874 9.378413 8.881038 28 C 10.306380 10.094897 3.779219 11.661052 11.474072 29 C 9.400936 8.676625 3.761310 10.682301 10.038921 30 C 10.435760 9.905009 4.267204 11.755365 11.279624 31 C 11.788893 11.129905 5.705714 13.093351 12.493642 32 H 2.764007 3.827940 4.316423 3.978453 4.790757 33 H 4.121785 4.472365 3.626676 5.449166 5.724483 34 H 2.942635 4.214237 4.642637 4.232649 5.214964 35 H 4.577628 3.786324 4.055882 5.598623 4.952850 36 H 3.417953 2.943275 5.331436 4.193484 3.797785 37 H 4.595763 4.579260 4.296013 5.552204 5.533389 38 H 3.969431 2.874383 4.901453 5.023338 4.187874 39 H 3.352740 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323671 4.700020 7.061387 3.989049 5.211886 43 H 7.551026 8.276482 2.211949 8.896369 9.535873 44 H 5.402240 4.693574 8.106443 5.875250 5.211932 45 H 9.239814 9.497024 2.735936 10.604700 10.837897 46 H 7.305304 6.537655 2.666695 8.560536 7.901792 47 H 11.245055 11.129999 4.657202 12.608255 12.507582 48 H 9.738725 8.758999 4.631821 10.965087 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763872 8.815013 0.000000 24 C 7.894082 2.538501 9.762658 0.000000 25 C 2.088158 7.684527 5.228563 8.128325 0.000000 26 C 8.980084 3.028770 11.066723 1.400548 9.295055 27 C 8.047132 3.765219 9.704333 1.400289 7.931189 28 C 10.048143 4.410188 12.167558 2.421230 10.159170 29 C 9.221499 4.947472 10.938261 2.420434 8.923969 30 C 10.157324 5.207354 12.109943 2.792413 9.990663 31 C 11.415340 6.621861 13.386675 4.230940 11.103742 32 H 4.775948 4.234027 4.824285 5.696454 5.927212 33 H 3.249910 3.800401 6.104909 4.647108 3.886484 34 H 2.646204 4.410902 5.194179 5.927456 4.133392 35 H 6.317110 4.857266 5.723637 4.842780 6.503515 36 H 5.993559 5.800001 4.322666 6.365262 6.457599 37 H 6.880171 4.686018 5.939099 5.334317 7.534558 38 H 3.771899 5.611254 5.075619 5.596462 3.255611 39 H 4.695361 7.212745 3.374477 7.350507 4.263947 40 H 4.572096 8.505803 2.162048 9.972977 5.820644 41 H 5.659603 9.383927 2.139944 9.782494 5.328612 42 H 1.081186 6.830477 4.884112 8.231077 3.149097 43 H 7.528464 1.079716 9.783714 2.942530 8.467948 44 H 3.131976 8.537501 5.763353 8.743878 1.080287 45 H 9.133761 2.734610 11.312906 2.160692 9.671300 46 H 7.397612 4.023478 8.789967 2.144554 7.166133 47 H 10.926199 5.077212 13.163928 3.406425 11.098869 48 H 9.545815 5.889418 11.089657 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438527 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755037 4.908995 6.846513 6.150366 7.016341 34 H 6.962533 6.385367 8.189906 7.704140 8.516595 35 H 6.162573 4.636097 7.099731 5.818020 6.952367 36 H 7.643255 6.328618 8.696054 7.561439 8.660595 37 H 6.466089 5.532105 7.557662 6.772060 7.691289 38 H 6.936981 5.226523 7.792175 6.311383 7.520283 39 H 8.741374 6.936251 9.624973 8.014155 9.302242 40 H 11.144685 10.212320 12.378210 11.543043 12.560929 41 H 11.163377 9.420719 12.093975 10.500040 11.792799 42 H 9.247424 8.547068 10.396160 9.777029 10.636706 43 H 2.923152 4.302701 4.254190 5.302109 5.282169 44 H 9.916569 8.402495 10.679063 9.285010 10.390043 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392595 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341166 0.000000 34 H 9.893787 2.573863 1.783483 0.000000 35 H 8.200746 3.061797 4.238087 4.687724 0.000000 36 H 9.943489 2.509401 4.736685 4.532749 1.778523 37 H 9.003755 2.491903 4.900983 4.835081 1.775137 38 H 8.697809 4.037875 2.548377 3.499531 3.434277 39 H 10.458435 4.277047 4.511725 4.671528 3.439443 40 H 13.925412 4.518385 6.127528 4.698694 6.488558 41 H 12.943052 5.762691 6.580693 6.223675 5.501808 42 H 11.942027 4.683719 3.643007 2.539145 6.703827 43 H 6.625250 5.171889 4.617357 5.172903 5.919776 44 H 11.413931 6.866894 4.775141 5.184956 7.118384 45 H 4.588771 6.832750 5.972460 6.974403 6.619831 46 H 4.605526 5.574607 4.396615 5.879925 3.792269 47 H 2.671226 8.955806 7.747467 9.034551 8.115548 48 H 2.672554 8.056059 6.631180 8.241823 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052544 4.605690 2.415216 0.000000 40 H 5.022575 6.229378 5.996729 4.954909 0.000000 41 H 4.444070 6.216191 4.751087 2.506494 4.295011 42 H 6.219136 6.998038 4.581583 5.354649 4.198516 43 H 6.846021 5.664847 6.588534 8.267689 9.343633 44 H 7.141386 8.294935 3.774569 4.628946 6.596039 45 H 7.947518 6.666729 7.464446 9.247000 11.185450 46 H 5.505007 4.936344 4.299026 5.911044 9.446109 47 H 9.679189 8.465190 8.829138 10.685881 13.288406 48 H 7.813019 7.194264 6.398724 7.991252 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138584 0.000000 43 H 10.425421 7.478770 0.000000 44 H 5.536369 4.164859 9.324056 0.000000 45 H 11.601789 9.278559 2.277353 10.372137 0.000000 46 H 8.396541 7.964885 4.766846 7.606872 4.292404 47 H 13.148097 11.227570 4.714398 11.628716 2.464816 48 H 10.444488 10.192799 6.321585 9.266676 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890448 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952823975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1340 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000161 -0.000003110 -0.000001593 2 9 -0.000000045 -0.000002271 -0.000001093 3 9 0.000000270 0.000001181 -0.000001309 4 8 0.000000057 0.000001487 0.000000509 5 7 -0.000000240 -0.000000675 0.000002212 6 7 -0.000000092 -0.000000348 -0.000001281 7 7 0.000000003 0.000000532 0.000003505 8 7 -0.000000661 -0.000001222 0.000004267 9 7 0.000000084 0.000002527 0.000001520 10 6 0.000000051 0.000000060 -0.000000336 11 6 0.000000176 -0.000000560 -0.000001701 12 6 -0.000000305 -0.000001213 0.000001083 13 6 0.000000246 0.000000389 -0.000000512 14 6 0.000000288 0.000001076 -0.000002750 15 6 -0.000000013 -0.000000775 -0.000001383 16 6 -0.000000088 -0.000000935 -0.000000898 17 6 0.000000006 0.000001784 -0.000000325 18 6 -0.000000068 -0.000001165 -0.000000947 19 6 0.000000142 -0.000000585 -0.000001090 20 6 0.000000184 0.000002091 -0.000000514 21 6 -0.000000217 -0.000002159 0.000003015 22 6 -0.000000278 -0.000002423 -0.000000876 23 6 -0.000000039 0.000000908 -0.000001462 24 6 0.000000122 -0.000000288 -0.000000291 25 6 0.000000072 -0.000000191 0.000003387 26 6 -0.000000000 -0.000001117 -0.000000262 27 6 0.000000033 0.000001209 0.000000250 28 6 0.000000181 -0.000000290 -0.000000012 29 6 0.000000109 0.000002093 0.000000547 30 6 -0.000000137 0.000001047 0.000000921 31 6 0.000000076 0.000002015 0.000001073 32 1 0.000000055 -0.000001342 -0.000002288 33 1 -0.000000279 -0.000001339 0.000001333 34 1 -0.000000061 -0.000002406 0.000000462 35 1 0.000000169 0.000001841 -0.000002205 36 1 0.000000221 0.000001446 -0.000003013 37 1 0.000000251 0.000000632 -0.000003838 38 1 -0.000000004 0.000001353 0.000001437 39 1 0.000000067 0.000002678 -0.000000014 40 1 -0.000000033 -0.000001531 -0.000001621 41 1 0.000000193 0.000003231 -0.000000470 42 1 -0.000000220 -0.000002950 0.000002158 43 1 -0.000000088 -0.000003510 -0.000000963 44 1 -0.000000260 0.000001050 0.000004865 45 1 -0.000000090 -0.000002246 -0.000000891 46 1 -0.000000020 0.000001834 0.000000254 47 1 -0.000000091 -0.000000944 -0.000000028 48 1 0.000000115 0.000003134 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000110 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= -3.32D-11 DEPred=-2.09D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00298 0.00379 0.00398 0.00613 0.00783 Eigenvalues --- 0.00898 0.01148 0.01338 0.01512 0.01525 Eigenvalues --- 0.01734 0.01840 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02187 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02239 0.02248 Eigenvalues --- 0.02275 0.02281 0.02283 0.02328 0.02475 Eigenvalues --- 0.02511 0.02710 0.02859 0.03391 0.04049 Eigenvalues --- 0.04687 0.04912 0.05277 0.05545 0.05627 Eigenvalues --- 0.05653 0.05863 0.05993 0.06599 0.06748 Eigenvalues --- 0.07543 0.08301 0.08426 0.09313 0.12670 Eigenvalues --- 0.14721 0.15531 0.15944 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16013 Eigenvalues --- 0.16067 0.16100 0.16257 0.16674 0.17202 Eigenvalues --- 0.17792 0.19799 0.21215 0.21971 0.22310 Eigenvalues --- 0.22640 0.23117 0.23504 0.24097 0.24190 Eigenvalues --- 0.24478 0.24829 0.24939 0.25032 0.25127 Eigenvalues --- 0.25796 0.25917 0.26172 0.26624 0.27849 Eigenvalues --- 0.28648 0.28988 0.29455 0.30329 0.31682 Eigenvalues --- 0.32702 0.33482 0.34125 0.34430 0.34548 Eigenvalues --- 0.34570 0.34583 0.34828 0.35119 0.35259 Eigenvalues --- 0.35465 0.35484 0.35555 0.35625 0.35631 Eigenvalues --- 0.35713 0.35932 0.36063 0.36137 0.36409 Eigenvalues --- 0.37713 0.40033 0.41569 0.42208 0.42868 Eigenvalues --- 0.43247 0.44055 0.44804 0.45888 0.46547 Eigenvalues --- 0.46676 0.46859 0.47531 0.47562 0.47916 Eigenvalues --- 0.48244 0.49648 0.50329 0.51455 0.52773 Eigenvalues --- 0.53069 0.53938 0.56188 0.56982 0.61698 Eigenvalues --- 0.64659 0.72550 1.30767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.90633795D-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= 2.98256434D-03 Quartic linear search produced a step of -0.22005. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 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2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 -0.00001 -0.00001 -3.13251 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 0.00001 0.00001 -2.87869 D6 -0.79971 0.00000 -0.00000 0.00001 0.00001 -0.79971 D7 1.32431 0.00000 -0.00000 0.00001 0.00001 1.32432 D8 3.02915 -0.00000 -0.00000 -0.00000 -0.00001 3.02914 D9 0.01535 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0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 0.00000 0.00000 3.13627 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.389613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575306 2.611106 2 9 0 -3.549010 -0.892830 1.752687 3 9 0 -6.948408 -0.977043 -1.461316 4 8 0 -0.786729 0.285429 -1.240538 5 7 0 -2.176575 2.001765 0.771946 6 7 0 1.562165 -1.048752 0.241945 7 7 0 -1.970190 2.735664 -0.340512 8 7 0 -3.793238 3.475027 0.761697 9 7 0 8.674541 0.822546 -1.718243 10 6 0 -1.503635 -0.190088 -0.129151 11 6 0 -0.871357 -1.552359 0.278024 12 6 0 -1.367118 0.826951 1.029334 13 6 0 -2.977651 -0.400926 -0.488534 14 6 0 -0.777681 -2.496306 -0.923307 15 6 0 0.491059 -1.368093 0.895005 16 6 0 -3.933643 -0.747352 0.463661 17 6 0 -3.427263 -0.257163 -1.801619 18 6 0 2.658344 -0.942792 1.073576 19 6 0 -5.271762 -0.946255 0.173254 20 6 0 -4.761814 -0.448907 -2.146722 21 6 0 -3.273802 2.445892 1.406115 22 6 0 2.401167 -1.189186 2.394511 23 6 0 -5.660473 -0.789931 -1.148803 24 6 0 3.961479 -0.574989 0.488684 25 6 0 -2.963024 3.608059 -0.300691 26 6 0 5.147294 -0.667898 1.228107 27 6 0 4.015777 -0.122127 -0.835241 28 6 0 6.361366 -0.307421 0.665615 29 6 0 5.226185 0.239273 -1.407627 30 6 0 6.402985 0.149094 -0.656881 31 6 0 7.661388 0.522238 -1.245565 32 1 0 -1.530176 -1.985193 1.038820 33 1 0 -0.318857 1.128056 1.100281 34 1 0 -1.690837 0.404720 1.980774 35 1 0 -0.106672 -2.071760 -1.670559 36 1 0 -1.762968 -2.646166 -1.370747 37 1 0 -0.385887 -3.465409 -0.607126 38 1 0 -1.007181 1.226948 -1.351381 39 1 0 -2.700798 0.003009 -2.562545 40 1 0 -5.980660 -1.210172 0.947701 41 1 0 -5.109346 -0.338288 -3.166633 42 1 0 -3.641003 1.995471 2.317843 43 1 0 3.078626 -1.157075 3.234633 44 1 0 -3.084635 4.365040 -1.061751 45 1 0 5.127624 -1.037418 2.247905 46 1 0 3.095203 -0.057294 -1.403581 47 1 0 7.278739 -0.382203 1.238588 48 1 0 5.267627 0.592333 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542665 4.240034 6.293558 0.000000 5 N 4.969760 3.350241 6.052367 2.987905 0.000000 6 N 2.561670 5.332051 8.679636 3.081411 4.854351 7 N 5.886832 4.476620 6.310551 2.866056 1.348616 8 N 7.035512 4.485520 5.892183 4.818878 2.187283 9 N 9.349407 12.822055 15.728353 9.488537 11.195460 10 C 3.804291 2.866832 5.660346 1.405436 2.463543 11 C 2.836916 3.127209 6.347192 2.385510 3.818291 12 C 3.566934 2.870809 6.372482 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829038 14 C 3.956140 4.172810 6.377734 2.799779 5.006339 15 C 1.746747 4.157362 7.813504 2.987878 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277190 17 C 6.212564 3.612753 3.610054 2.753478 3.645575 18 C 2.536693 6.244592 9.935619 4.328068 5.669024 19 C 6.519914 2.337806 2.341775 4.861211 4.316183 20 C 7.362225 4.107718 2.351574 4.142671 4.605201 21 C 5.809658 3.367925 5.782852 4.225862 1.342880 22 C 1.716806 5.992026 10.115679 5.054775 5.811248 23 C 7.466649 3.589917 1.338452 4.991812 4.860081 24 C 3.983417 7.622741 11.090076 5.126013 6.663003 25 C 7.005441 4.981742 6.184941 4.081598 2.085482 26 C 4.705203 8.715015 12.394941 6.497358 7.808600 27 C 4.970298 8.032270 11.015271 4.836779 6.740860 28 C 6.079881 9.986991 13.495270 7.421600 8.845342 29 C 6.288641 9.395387 12.235319 6.015412 7.915666 30 C 6.759824 10.292417 13.422928 7.214654 8.892850 31 C 8.194244 11.690379 14.688108 8.451436 10.151101 32 H 2.793709 2.403863 6.051801 3.302107 4.047825 33 H 3.273695 3.865683 7.412433 2.531473 2.079011 34 H 3.199779 2.277822 6.434230 3.347909 2.061009 35 H 4.393187 4.995817 6.931922 2.490730 5.181114 36 H 4.824820 4.002496 5.448208 3.092611 5.134731 37 H 3.899051 4.710863 7.070240 3.825006 5.915944 38 H 5.158978 4.537577 6.337811 0.973316 2.544866 39 H 6.411984 4.488120 4.496153 2.343315 3.922839 40 H 6.935425 2.581013 2.606578 5.831134 4.981816 41 H 8.315992 5.190557 2.588100 4.773247 5.439614 42 H 5.661352 2.944512 5.835821 4.871673 2.129410 43 H 2.453882 6.796437 11.073652 6.086784 6.607589 44 H 7.963918 5.981798 6.605016 4.685676 3.126034 45 H 4.432967 8.691958 12.632993 6.992762 8.047758 46 H 4.894654 7.403089 10.085801 3.900440 6.063356 47 H 6.784592 10.851967 14.493275 8.464252 9.762377 48 H 7.113975 9.871681 12.354619 6.178099 8.226036 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611176 10.902681 12.985811 0.000000 10 C 3.205331 2.970247 4.412365 10.351131 0.000000 11 C 2.485347 4.469581 5.834890 10.037402 1.556069 12 C 3.566362 2.425563 3.601388 10.410770 1.547609 13 C 4.643620 3.297739 4.153466 11.780605 1.531774 14 C 2.987993 5.397706 6.898525 10.049438 2.544864 15 C 1.294501 4.942172 6.467518 8.865514 2.532863 16 C 5.508529 4.078387 4.235213 12.891532 2.562598 17 C 5.449510 3.635232 4.542442 12.150160 2.549900 18 C 1.380016 6.078980 7.825426 6.863330 4.397179 19 C 6.835040 4.972008 4.698940 14.184703 3.855129 20 C 6.786623 4.604025 4.979387 13.503179 3.841003 21 C 6.079013 2.198654 1.320685 12.456315 3.526886 22 C 2.314560 6.480243 7.924116 7.766405 4.755476 23 C 7.359868 5.167334 5.032539 14.436654 4.321898 24 C 2.458056 6.843441 8.752874 5.388561 5.513378 25 C 6.515956 1.322263 1.354851 12.049957 4.072489 26 C 3.737742 8.043840 9.864810 4.831551 6.804800 27 C 2.835344 6.651580 8.744738 4.834892 5.564808 28 C 4.874566 8.926784 10.836610 3.508616 7.905925 29 C 4.219614 7.691457 9.824768 3.511104 6.863624 30 C 5.067175 8.769292 10.818372 2.596150 7.931468 31 C 6.471570 9.923994 11.998188 1.157623 9.260207 32 H 3.327837 4.937880 5.917116 10.937141 2.141790 33 H 3.002245 2.717938 4.206452 9.429668 2.157013 34 H 3.964609 3.301470 3.915741 11.013554 2.200143 35 H 2.736647 5.324758 7.090380 9.246025 2.805020 36 H 4.026041 5.483467 6.792519 11.004286 2.764259 37 H 3.218084 6.405810 7.851967 10.085262 3.493644 38 H 3.784050 2.055593 4.157052 9.697106 1.936054 39 H 5.210011 3.597029 4.929393 11.436032 2.718803 40 H 7.577490 5.771740 5.174022 15.033766 4.716347 41 H 7.525439 5.224026 5.630746 13.908304 4.716928 42 H 6.375704 3.225888 2.152638 13.013008 3.915711 43 H 3.356720 7.309283 8.648370 7.730727 5.766041 44 H 7.252690 2.101676 2.149233 12.298719 4.911058 45 H 4.091027 8.444821 10.107065 5.636525 7.095207 46 H 2.457835 5.881235 8.038429 5.657044 4.774004 47 H 5.840959 9.887230 11.734322 3.484614 8.890315 48 H 4.855244 7.832880 10.030387 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530893 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171764 3.063570 1.393056 3.865568 4.488804 17 C 3.540495 3.665214 1.395353 3.578474 4.884587 18 C 3.669232 4.397532 5.873520 4.266991 2.215827 19 C 4.443186 4.373028 2.449141 4.878716 5.823141 20 C 4.715152 4.820695 2.436212 4.643480 6.139192 21 C 4.798994 2.529501 3.432459 6.006842 5.383483 22 C 3.914182 4.486479 6.153453 4.777191 2.434962 23 C 5.054974 5.078531 2.790128 5.177279 6.507900 24 C 4.935173 5.536397 7.009763 5.305168 3.583005 25 C 5.598205 3.471375 4.013410 6.513574 6.174339 26 C 6.157035 6.686677 8.308601 6.563306 4.720355 27 C 5.212389 5.775201 7.007565 5.349927 4.119444 28 C 7.349311 7.819754 9.410528 7.634257 5.969769 29 C 6.575058 7.053779 8.279946 6.615464 5.505194 30 C 7.528947 7.979807 9.398255 7.657094 6.297704 31 C 8.912520 9.315682 10.705815 8.968463 7.718096 32 H 1.095536 2.816884 2.633989 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632273 34 H 2.720489 1.090097 2.898696 4.205175 3.013707 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724733 38 H 3.224586 2.440770 2.697635 3.754802 3.745025 39 H 3.719524 3.919078 2.131040 3.554160 4.901278 40 H 5.164352 5.043937 3.425743 5.676777 6.473860 41 H 5.594657 5.741794 3.423487 5.334124 6.994422 42 H 4.941548 2.862909 3.749468 6.235361 5.514705 43 H 4.949763 5.344563 7.149281 5.826930 3.494838 44 H 6.458266 4.454276 4.801505 7.240115 7.034436 45 H 6.335090 6.866037 8.578385 6.859852 4.841221 46 H 4.560330 5.158805 6.151012 4.602029 3.712581 47 H 8.289512 8.732507 10.400809 8.605179 6.867505 48 H 7.044917 7.487019 8.529249 6.954242 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765459 0.000000 19 C 1.383641 2.788754 7.981050 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394174 4.197573 6.839891 4.125343 4.818370 22 C 6.637259 7.242014 1.368109 7.991672 8.513466 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897042 7.742094 1.474970 9.246084 9.113567 25 C 4.527245 4.172319 7.361972 5.128028 4.806500 26 C 9.113402 9.103349 2.508848 10.476016 10.470331 27 C 8.079067 7.506728 2.481874 9.378413 8.881040 28 C 10.306382 10.094901 3.779220 11.661054 11.474074 29 C 9.400936 8.676626 3.761310 10.682301 10.038923 30 C 10.435761 9.905011 4.267205 11.755366 11.279626 31 C 11.788895 11.129907 5.705714 13.093352 12.493644 32 H 2.764003 3.827940 4.316422 3.978450 4.790756 33 H 4.121785 4.472365 3.626686 5.449166 5.724483 34 H 2.942632 4.214234 4.642646 4.232646 5.214960 35 H 4.577626 3.786326 4.055879 5.598622 4.952851 36 H 3.417949 2.943274 5.331434 4.193479 3.797784 37 H 4.595758 4.579260 4.296010 5.552198 5.533388 38 H 3.969436 2.874387 4.901454 5.023343 4.187879 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323659 4.700001 7.061399 3.989034 5.211865 43 H 7.551031 8.276489 2.211950 8.896374 9.535879 44 H 5.402245 4.693566 8.106448 5.875254 5.211926 45 H 9.239817 9.497028 2.735936 10.604702 10.837900 46 H 7.305302 6.537656 2.666694 8.560535 7.901793 47 H 11.245058 11.130003 4.657203 12.608257 12.507585 48 H 9.738724 8.759000 4.631821 10.965086 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763860 8.815016 0.000000 24 C 7.894092 2.538501 9.762659 0.000000 25 C 2.088158 7.684545 5.228560 8.128330 0.000000 26 C 8.980102 3.028771 11.066725 1.400548 9.295068 27 C 8.047133 3.765220 9.704334 1.400290 7.931185 28 C 10.048160 4.410189 12.167560 2.421230 10.159182 29 C 9.221502 4.947472 10.938262 2.420435 8.923966 30 C 10.157334 5.207355 12.109945 2.792413 9.990668 31 C 11.415350 6.621862 13.386677 4.230940 11.103747 32 H 4.775946 4.234026 4.824282 5.696454 5.927210 33 H 3.249911 3.800418 6.104909 4.647117 3.886484 34 H 2.646204 4.410919 5.194175 5.927464 4.133392 35 H 6.317106 4.857262 5.723637 4.842779 6.503509 36 H 5.993550 5.799997 4.322663 6.365260 6.457591 37 H 6.880166 4.686010 5.939095 5.334315 7.534553 38 H 3.771894 5.611261 5.075625 5.596463 3.255605 39 H 4.695346 7.212751 3.374477 7.350511 4.263933 40 H 4.572093 8.505805 2.162048 9.972977 5.820650 41 H 5.659586 9.383931 2.139944 9.782497 5.328600 42 H 1.081186 6.830501 4.884092 8.231089 3.149098 43 H 7.528492 1.079716 9.783719 2.942530 8.467973 44 H 3.131976 8.537517 5.763353 8.743882 1.080287 45 H 9.133784 2.734611 11.312909 2.160692 9.671318 46 H 7.397605 4.023478 8.789967 2.144554 7.166121 47 H 10.926221 5.077213 13.163930 3.406425 11.098886 48 H 9.545812 5.889419 11.089658 3.405707 9.021116 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755050 4.908997 6.846525 6.150369 7.016349 34 H 6.962546 6.385370 8.189918 7.704143 8.516603 35 H 6.162568 4.636099 7.099726 5.818021 6.952364 36 H 7.643251 6.328620 8.696050 7.561440 8.660592 37 H 6.466084 5.532108 7.557657 6.772063 7.691287 38 H 6.936985 5.226519 7.792178 6.311380 7.520283 39 H 8.741379 6.936254 9.624978 8.014157 9.302245 40 H 11.144686 10.212320 12.378212 11.543043 12.560929 41 H 11.163380 9.420721 12.093978 10.500042 11.792802 42 H 9.247444 8.547072 10.396180 9.777034 10.636719 43 H 2.923153 4.302701 4.254191 5.302110 5.282170 44 H 9.916581 8.402489 10.679074 9.285005 10.390046 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339923 3.341166 0.000000 34 H 9.893795 2.573864 1.783483 0.000000 35 H 8.200743 3.061796 4.238090 4.687725 0.000000 36 H 9.943486 2.509400 4.736685 4.532747 1.778523 37 H 9.003753 2.491902 4.900986 4.835082 1.775137 38 H 8.697809 4.037876 2.548375 3.499529 3.434278 39 H 10.458438 4.277047 4.511725 4.671525 3.439447 40 H 13.925413 4.518381 6.127528 4.698691 6.488556 41 H 12.943054 5.762690 6.580692 6.223671 5.501810 42 H 11.942041 4.683715 3.643010 2.539145 6.703821 43 H 6.625252 5.171888 4.617378 5.172924 5.919771 44 H 11.413936 6.866892 4.775141 5.184956 7.118378 45 H 4.588771 6.832749 5.972477 6.974419 6.619824 46 H 4.605526 5.574607 4.396611 5.879923 3.792275 47 H 2.671226 8.955806 7.747482 9.034565 8.115542 48 H 2.672554 8.056059 6.631180 8.241823 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052546 4.605692 2.415219 0.000000 40 H 5.022570 6.229371 5.996735 4.954909 0.000000 41 H 4.444070 6.216191 4.751091 2.506494 4.295010 42 H 6.219124 6.998031 4.581578 5.354631 4.198503 43 H 6.846016 5.664836 6.588544 8.267697 9.343636 44 H 7.141378 8.294930 3.774563 4.628933 6.596047 45 H 7.947513 6.666719 7.464452 9.247005 11.185452 46 H 5.505012 4.936353 4.299017 5.911046 9.446107 47 H 9.679184 8.465182 8.829143 10.685886 13.288408 48 H 7.813022 7.194270 6.398718 7.991255 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138562 0.000000 43 H 10.425426 7.478802 0.000000 44 H 5.536360 4.164859 9.324079 0.000000 45 H 11.601791 9.278585 2.277354 10.372154 0.000000 46 H 8.396543 7.964880 4.766846 7.606857 4.292404 47 H 13.148101 11.227595 4.714400 11.628731 2.464817 48 H 10.444490 10.192798 6.321586 9.266665 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5948726181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000003 -0.000002859 -0.000001609 2 9 -0.000000074 -0.000002268 -0.000001143 3 9 0.000000196 0.000001192 -0.000001347 4 8 0.000000169 0.000001262 0.000000622 5 7 0.000000492 -0.000000870 0.000002603 6 7 0.000000280 -0.000000253 -0.000001018 7 7 -0.000000589 0.000000075 0.000002963 8 7 -0.000000239 -0.000001265 0.000003699 9 7 0.000000137 0.000002614 0.000001498 10 6 -0.000000097 -0.000000022 -0.000000320 11 6 0.000000029 -0.000000304 -0.000001751 12 6 -0.000000243 -0.000001498 0.000000945 13 6 0.000000047 0.000000367 -0.000000378 14 6 0.000000230 0.000000972 -0.000002806 15 6 -0.000000175 -0.000001138 -0.000001377 16 6 -0.000000130 -0.000000889 -0.000001065 17 6 0.000000214 0.000001798 -0.000000181 18 6 0.000000195 -0.000001071 -0.000000688 19 6 0.000000303 -0.000000541 -0.000001135 20 6 0.000000085 0.000002097 -0.000000684 21 6 -0.000000659 -0.000001711 0.000002537 22 6 -0.000000062 -0.000002487 -0.000001331 23 6 -0.000000069 0.000000834 -0.000001088 24 6 -0.000000062 -0.000000279 -0.000000360 25 6 -0.000000190 0.000000369 0.000004364 26 6 -0.000000308 -0.000001200 -0.000000424 27 6 0.000000057 0.000001239 0.000000446 28 6 0.000000072 -0.000000297 0.000000177 29 6 -0.000000072 0.000001938 0.000000610 30 6 0.000000062 0.000001199 0.000000605 31 6 -0.000000067 0.000001905 0.000001163 32 1 0.000000117 -0.000001315 -0.000002217 33 1 -0.000000119 -0.000001293 0.000001325 34 1 -0.000000071 -0.000002427 0.000000532 35 1 0.000000231 0.000001882 -0.000002247 36 1 0.000000245 0.000001424 -0.000003005 37 1 0.000000266 0.000000629 -0.000003848 38 1 -0.000000111 0.000001481 0.000001426 39 1 0.000000155 0.000002716 -0.000000092 40 1 -0.000000002 -0.000001511 -0.000001650 41 1 0.000000171 0.000003246 -0.000000582 42 1 -0.000000202 -0.000002984 0.000002303 43 1 -0.000000177 -0.000003490 -0.000001072 44 1 -0.000000215 0.000000911 0.000004997 45 1 -0.000000041 -0.000002190 -0.000000810 46 1 0.000000100 0.000001775 0.000000242 47 1 -0.000000011 -0.000000883 0.000000078 48 1 0.000000130 0.000003121 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001452 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 0.000000087 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= 2.46D-11 DEPred=-1.39D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00248 0.00316 0.00395 0.00629 0.00786 Eigenvalues --- 0.00911 0.01147 0.01359 0.01514 0.01523 Eigenvalues --- 0.01751 0.01843 0.01947 0.02098 0.02122 Eigenvalues --- 0.02150 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02231 0.02239 0.02247 Eigenvalues --- 0.02274 0.02281 0.02285 0.02329 0.02487 Eigenvalues --- 0.02515 0.02734 0.02859 0.03404 0.04049 Eigenvalues --- 0.04687 0.04898 0.05275 0.05532 0.05624 Eigenvalues --- 0.05653 0.05868 0.05997 0.06650 0.06856 Eigenvalues --- 0.07561 0.08333 0.08436 0.09321 0.12676 Eigenvalues --- 0.14715 0.15574 0.15947 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16013 Eigenvalues --- 0.16066 0.16103 0.16266 0.16718 0.17257 Eigenvalues --- 0.17776 0.19863 0.21196 0.21973 0.22314 Eigenvalues --- 0.22641 0.23175 0.23504 0.24093 0.24162 Eigenvalues --- 0.24457 0.24795 0.24942 0.25024 0.25125 Eigenvalues --- 0.25834 0.25919 0.26149 0.26611 0.27875 Eigenvalues --- 0.28730 0.29084 0.29460 0.30387 0.31687 Eigenvalues --- 0.32709 0.33422 0.34144 0.34440 0.34550 Eigenvalues --- 0.34556 0.34584 0.34799 0.35103 0.35284 Eigenvalues --- 0.35467 0.35487 0.35555 0.35631 0.35641 Eigenvalues --- 0.35717 0.35931 0.36060 0.36161 0.36390 Eigenvalues --- 0.37768 0.40047 0.41578 0.42229 0.42913 Eigenvalues --- 0.43235 0.44081 0.44897 0.45877 0.46593 Eigenvalues --- 0.46682 0.46914 0.47546 0.47567 0.47914 Eigenvalues --- 0.48319 0.49655 0.50223 0.51934 0.52823 Eigenvalues --- 0.53206 0.53913 0.56426 0.57039 0.61729 Eigenvalues --- 0.64631 0.72870 1.30901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.62219333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48485052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32432 -0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02914 0.00000 0.00000 0.00000 0.00000 3.02914 D9 0.01534 0.00000 0.00000 0.00001 0.00001 0.01535 D10 -1.02243 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05204 0.00000 0.00000 0.00001 0.00001 1.05205 D12 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D13 1.96214 -0.00000 0.00000 0.00000 0.00000 1.96214 D14 -2.24657 -0.00000 0.00000 0.00000 0.00000 -2.24657 D15 -0.17486 -0.00000 0.00000 0.00000 0.00000 -0.17486 D16 -0.02135 -0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D18 -3.01893 -0.00000 0.00000 0.00000 0.00000 -3.01893 D19 0.12767 0.00000 0.00000 0.00000 0.00000 0.12767 D20 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13472 -0.00000 0.00000 -0.00001 -0.00001 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00000 -0.00000 -0.90656 D31 1.24125 0.00000 0.00000 -0.00000 -0.00000 1.24125 D32 -2.99129 -0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97251 0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 -0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 -0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 0.00001 0.00001 -2.89775 D42 -2.94359 -0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 -0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11029 -0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86291 -0.00000 0.00000 -0.00002 -0.00002 1.86289 D64 -1.27582 -0.00000 0.00000 -0.00001 -0.00001 -1.27583 D65 -2.26157 -0.00000 0.00000 -0.00002 -0.00002 -2.26158 D66 0.88289 0.00000 0.00000 -0.00001 -0.00001 0.88288 D67 -0.17224 -0.00000 0.00000 -0.00002 -0.00002 -0.17225 D68 2.97222 0.00000 0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95249 -0.00000 0.00000 0.00001 0.00001 -2.95249 D90 0.18953 -0.00000 0.00000 0.00001 0.00001 0.18954 D91 0.19917 -0.00000 0.00000 0.00001 0.00001 0.19918 D92 -2.94199 0.00000 0.00000 0.00001 0.00001 -2.94198 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13627 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.112425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575283 2.611110 2 9 0 -3.549016 -0.892824 1.752684 3 9 0 -6.948405 -0.977035 -1.461328 4 8 0 -0.786725 0.285428 -1.240534 5 7 0 -2.176574 2.001761 0.771954 6 7 0 1.562166 -1.048762 0.241943 7 7 0 -1.970197 2.735659 -0.340506 8 7 0 -3.793239 3.475023 0.761713 9 7 0 8.674541 0.822545 -1.718246 10 6 0 -1.503634 -0.190090 -0.129151 11 6 0 -0.871357 -1.552362 0.278025 12 6 0 -1.367116 0.826947 1.029337 13 6 0 -2.977649 -0.400926 -0.488536 14 6 0 -0.777682 -2.496309 -0.923307 15 6 0 0.491059 -1.368095 0.895005 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427257 -0.257166 -1.801623 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271763 -0.946248 0.173247 20 6 0 -4.761808 -0.448907 -2.146729 21 6 0 -3.273799 2.445887 1.406128 22 6 0 2.401163 -1.189167 2.394513 23 6 0 -5.660470 -0.789926 -1.148812 24 6 0 3.961478 -0.574991 0.488682 25 6 0 -2.963029 3.608057 -0.300678 26 6 0 5.147293 -0.667897 1.228106 27 6 0 4.015777 -0.122132 -0.835244 28 6 0 6.361365 -0.307420 0.665613 29 6 0 5.226185 0.239267 -1.407631 30 6 0 6.402984 0.149091 -0.656884 31 6 0 7.661387 0.522236 -1.245568 32 1 0 -1.530176 -1.985195 1.038821 33 1 0 -0.318855 1.128052 1.100282 34 1 0 -1.690832 0.404714 1.980777 35 1 0 -0.106673 -2.071764 -1.670559 36 1 0 -1.762969 -2.646170 -1.370745 37 1 0 -0.385888 -3.465413 -0.607125 38 1 0 -1.007183 1.226945 -1.351382 39 1 0 -2.700790 0.003003 -2.562548 40 1 0 -5.980664 -1.210161 0.947692 41 1 0 -5.109337 -0.338290 -3.166642 42 1 0 -3.640996 1.995465 2.317857 43 1 0 3.078621 -1.157042 3.234635 44 1 0 -3.084644 4.365038 -1.061737 45 1 0 5.127622 -1.037414 2.247904 46 1 0 3.095203 -0.057301 -1.403585 47 1 0 7.278737 -0.382199 1.238587 48 1 0 5.267627 0.592324 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969736 3.350232 6.052367 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854357 7 N 5.886812 4.476607 6.310539 2.866058 1.348616 8 N 7.035486 4.485505 5.892182 4.818883 2.187283 9 N 9.349406 12.822058 15.728348 9.488532 11.195461 10 C 3.804281 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347193 2.385509 3.818291 12 C 3.566913 2.870807 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172815 6.377734 2.799782 5.006341 15 C 1.746748 4.157367 7.813505 2.987875 4.299690 16 C 5.211778 1.353031 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244597 9.935618 4.328061 5.669019 19 C 6.519914 2.337805 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809632 3.367913 5.782856 4.225866 1.342880 22 C 1.716806 5.992028 10.115678 5.054763 5.811230 23 C 7.466648 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622745 11.090074 5.126006 6.663001 25 C 7.005418 4.981727 6.184933 4.081604 2.085482 26 C 4.705203 8.715019 12.394939 6.497351 7.808596 27 C 4.970297 8.032274 11.015268 4.836774 6.740862 28 C 6.079881 9.986995 13.495267 7.421594 8.845339 29 C 6.288640 9.395391 12.235314 6.015408 7.915669 30 C 6.759824 10.292421 13.422924 7.214649 8.892851 31 C 8.194243 11.690382 14.688104 8.451431 10.151102 32 H 2.793711 2.403870 6.051805 3.302107 4.047823 33 H 3.273673 3.865684 7.412433 2.531469 2.079011 34 H 3.199755 2.277824 6.434236 3.347908 2.061009 35 H 4.393193 4.995820 6.931920 2.490732 5.181116 36 H 4.824827 4.002499 5.448208 3.092616 5.134734 37 H 3.899065 4.710869 7.070242 3.825008 5.915945 38 H 5.158967 4.537572 6.337802 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922848 40 H 6.935428 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773247 5.439621 42 H 5.661324 2.944503 5.835833 4.871677 2.129410 43 H 2.453881 6.796437 11.073650 6.086769 6.607564 44 H 7.963896 5.981782 6.605003 4.685682 3.126034 45 H 4.432968 8.691962 12.632992 6.992755 8.047752 46 H 4.894652 7.403092 10.085797 3.900437 6.063360 47 H 6.784592 10.851971 14.493273 8.464245 9.762373 48 H 7.113974 9.871685 12.354613 6.178096 8.226041 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902688 12.985814 0.000000 10 C 3.205333 2.970246 4.412367 10.351130 0.000000 11 C 2.485347 4.469581 5.834890 10.037402 1.556069 12 C 3.566366 2.425563 3.601388 10.410769 1.547609 13 C 4.643621 3.297732 4.153467 11.780602 1.531774 14 C 2.987991 5.397707 6.898527 10.049439 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508533 4.078375 4.235205 12.891531 2.562598 17 C 5.449508 3.635229 4.542451 12.150154 2.549900 18 C 1.380016 6.078979 7.825422 6.863330 4.397176 19 C 6.835043 4.971994 4.698932 14.184701 3.855128 20 C 6.786621 4.604019 4.979396 13.503172 3.841003 21 C 6.079018 2.198654 1.320684 12.456315 3.526888 22 C 2.314559 6.480229 7.924097 7.766404 4.755468 23 C 7.359869 5.167323 5.032539 14.436650 4.321898 24 C 2.458056 6.843444 8.752874 5.388561 5.513376 25 C 6.515964 1.322263 1.354851 12.049963 4.072490 26 C 3.737741 8.043842 9.864807 4.831551 6.804797 27 C 2.835345 6.651587 8.744742 4.834893 5.564807 28 C 4.874566 8.926787 10.836609 3.508616 7.905923 29 C 4.219615 7.691465 9.824774 3.511104 6.863623 30 C 5.067176 8.769298 10.818374 2.596150 7.931467 31 C 6.471570 9.924000 11.998191 1.157623 9.260205 32 H 3.327837 4.937877 5.917112 10.937141 2.141790 33 H 3.002250 2.717940 4.206452 9.429666 2.157013 34 H 3.964610 3.301471 3.915741 11.013551 2.200143 35 H 2.736644 5.324761 7.090385 9.246027 2.805020 36 H 4.026040 5.483468 6.792523 11.004287 2.764261 37 H 3.218079 6.405811 7.851968 10.085263 3.493645 38 H 3.784056 2.055598 4.157058 9.697108 1.936053 39 H 5.210007 3.597032 4.929409 11.436024 2.718803 40 H 7.577494 5.771724 5.174008 15.033767 4.716347 41 H 7.525435 5.224022 5.630759 13.908295 4.716928 42 H 6.375706 3.225888 2.152638 13.013005 3.915713 43 H 3.356719 7.309262 8.648342 7.730725 5.766031 44 H 7.252700 2.101676 2.149233 12.298727 4.911059 45 H 4.091025 8.444820 10.107058 5.636526 7.095203 46 H 2.457837 5.881244 8.038436 5.657044 4.774004 47 H 5.840958 9.887232 11.734318 3.484614 8.890313 48 H 4.855245 7.832891 10.030396 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488807 17 C 3.540493 3.665217 1.395353 3.578471 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823144 20 C 4.715151 4.820698 2.436212 4.643477 6.139190 21 C 4.798993 2.529501 3.432463 6.006844 5.383480 22 C 3.914182 4.486463 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536394 7.009761 5.305169 3.583005 25 C 5.598206 3.471375 4.013408 6.513578 6.174339 26 C 6.157035 6.686673 8.308599 6.563306 4.720354 27 C 5.212389 5.775201 7.007563 5.349927 4.119444 28 C 7.349311 7.819751 9.410525 7.634258 5.969769 29 C 6.575058 7.053779 8.279944 6.615464 5.505194 30 C 7.528947 7.979806 9.398252 7.657094 6.297704 31 C 8.912520 9.315681 10.705812 8.968464 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632271 34 H 2.720487 1.090097 2.898700 4.205173 3.013702 35 H 2.156734 4.157004 3.525817 1.090357 2.726638 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724733 38 H 3.224587 2.440772 2.697629 3.754803 3.745025 39 H 3.719521 3.919082 2.131040 3.554155 4.901273 40 H 5.164356 5.043937 3.425742 5.676781 6.473864 41 H 5.594655 5.741797 3.423487 5.334120 6.994420 42 H 4.941547 2.862908 3.749475 6.235362 5.514700 43 H 4.949763 5.344542 7.149274 5.826936 3.494838 44 H 6.458267 4.454276 4.801501 7.240119 7.034436 45 H 6.335089 6.866031 8.578383 6.859852 4.841220 46 H 4.560330 5.158808 6.151010 4.602028 3.712581 47 H 8.289512 8.732503 10.400806 8.605181 6.867505 48 H 7.044917 7.487022 8.529247 6.954241 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765454 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394171 4.197584 6.839885 4.125341 4.818381 22 C 6.637258 7.242007 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527234 4.172324 7.361970 5.128016 4.806502 26 C 9.113403 9.103344 2.508848 10.476017 10.470326 27 C 8.079068 7.506722 2.481873 9.378412 8.881034 28 C 10.306383 10.094895 3.779219 11.661054 11.474069 29 C 9.400936 8.676620 3.761310 10.682300 10.038916 30 C 10.435761 9.905005 4.267204 11.755365 11.279620 31 C 11.788895 11.129901 5.705714 13.093351 12.493637 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626680 5.449166 5.724483 34 H 2.942636 4.214239 4.642640 4.232651 5.214966 35 H 4.577627 3.786321 4.055881 5.598621 4.952846 36 H 3.417951 2.943272 5.331435 4.193481 3.797782 37 H 4.595762 4.579258 4.296012 5.552202 5.533386 38 H 3.969430 2.874380 4.901453 5.023336 4.187871 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323661 4.700015 7.061391 3.989039 5.211881 43 H 7.551028 8.276480 2.211949 8.896372 9.535872 44 H 5.402232 4.693568 8.106447 5.875238 5.211924 45 H 9.239818 9.497022 2.735936 10.604703 10.837895 46 H 7.305302 6.537650 2.666694 8.560534 7.901787 47 H 11.245059 11.129997 4.657203 12.608258 12.507579 48 H 9.738724 8.758994 4.631821 10.965085 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763864 8.815014 0.000000 24 C 7.894090 2.538501 9.762657 0.000000 25 C 2.088158 7.684528 5.228553 8.128332 0.000000 26 C 8.980096 3.028771 11.066723 1.400548 9.295068 27 C 8.047135 3.765218 9.704330 1.400289 7.931192 28 C 10.048156 4.410189 12.167558 2.421230 10.159183 29 C 9.221504 4.947471 10.938258 2.420435 8.923974 30 C 10.157334 5.207354 12.109942 2.792413 9.990673 31 C 11.415350 6.621861 13.386673 4.230940 11.103753 32 H 4.775942 4.234027 4.824286 5.696455 5.927208 33 H 3.249911 3.800400 6.104909 4.647114 3.886485 34 H 2.646204 4.410902 5.194182 5.927460 4.133392 35 H 6.317109 4.857266 5.723635 4.842779 6.503515 36 H 5.993553 5.800002 4.322663 6.365261 6.457595 37 H 6.880166 4.686020 5.939097 5.334316 7.534556 38 H 3.771900 5.611252 5.075617 5.596464 3.255611 39 H 4.695360 7.212742 3.374477 7.350503 4.263946 40 H 4.572086 8.505807 2.162048 9.972980 5.820633 41 H 5.659599 9.383925 2.139944 9.782490 5.328606 42 H 1.081186 6.830478 4.884104 8.231083 3.149098 43 H 7.528464 1.079716 9.783716 2.942529 8.467948 44 H 3.131976 8.537501 5.763342 8.743885 1.080287 45 H 9.133776 2.734612 11.312908 2.160692 9.671314 46 H 7.397609 4.023476 8.789963 2.144554 7.166131 47 H 10.926215 5.077213 13.163928 3.406425 11.098886 48 H 9.545817 5.889417 11.089653 3.405707 9.021127 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755045 4.908998 6.846522 6.150369 7.016347 34 H 6.962539 6.385368 8.189912 7.704142 8.516599 35 H 6.162569 4.636098 7.099727 5.818021 6.952365 36 H 7.643252 6.328620 8.696051 7.561440 8.660593 37 H 6.466085 5.532108 7.557658 6.772062 7.691288 38 H 6.936984 5.226522 7.792178 6.311382 7.520285 39 H 8.741370 6.936246 9.624969 8.014149 9.302236 40 H 11.144689 10.212321 12.378214 11.543043 12.560931 41 H 11.163373 9.420713 12.093971 10.500033 11.792793 42 H 9.247436 8.547071 10.396172 9.777033 10.636716 43 H 2.923154 4.302699 4.254191 5.302108 5.282168 44 H 9.916582 8.402498 10.679077 9.285015 10.390054 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339922 3.341165 0.000000 34 H 9.893792 2.573860 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687724 0.000000 36 H 9.943487 2.509400 4.736686 4.532747 1.778523 37 H 9.003754 2.491902 4.900985 4.835080 1.775137 38 H 8.697811 4.037875 2.548378 3.499532 3.434279 39 H 10.458429 4.277046 4.511725 4.671529 3.439439 40 H 13.925414 4.518388 6.127528 4.698696 6.488557 41 H 12.943045 5.762691 6.580692 6.223677 5.501804 42 H 11.942037 4.683711 3.643008 2.539144 6.703823 43 H 6.625250 5.171890 4.617354 5.172902 5.919776 44 H 11.413944 6.866889 4.775142 5.184956 7.118384 45 H 4.588771 6.832748 5.972470 6.974411 6.619825 46 H 4.605526 5.574608 4.396613 5.879923 3.792274 47 H 2.671226 8.955806 7.747477 9.034559 8.115544 48 H 2.672554 8.056060 6.631182 8.241824 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052543 4.605687 2.415214 0.000000 40 H 5.022572 6.229377 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219127 6.998030 4.581583 5.354646 4.198504 43 H 6.846022 5.664849 6.588531 8.267685 9.343638 44 H 7.141382 8.294933 3.774568 4.628944 6.596027 45 H 7.947513 6.666721 7.464451 9.246997 11.185456 46 H 5.505011 4.936351 4.299021 5.911037 9.446107 47 H 9.679185 8.465184 8.829143 10.685877 13.288411 48 H 7.813022 7.194269 6.398723 7.991246 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138580 0.000000 43 H 10.425419 7.478771 0.000000 44 H 5.536361 4.164859 9.324055 0.000000 45 H 11.601785 9.278573 2.277358 10.372152 0.000000 46 H 8.396535 7.964882 4.766843 7.606869 4.292403 47 H 13.148093 11.227586 4.714401 11.628733 2.464817 48 H 10.444480 10.192801 6.321583 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955000962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000003199 -0.000001651 2 9 -0.000000014 -0.000002287 -0.000001100 3 9 0.000000153 0.000001152 -0.000001355 4 8 0.000000007 0.000001386 0.000000367 5 7 -0.000000254 -0.000001051 0.000002321 6 7 0.000000036 -0.000000110 -0.000001110 7 7 0.000000135 0.000000564 0.000003272 8 7 -0.000000203 -0.000001108 0.000004012 9 7 0.000000070 0.000002563 0.000001520 10 6 0.000000024 -0.000000003 -0.000000159 11 6 0.000000100 -0.000000476 -0.000001696 12 6 -0.000000283 -0.000001335 0.000000964 13 6 0.000000151 0.000000361 -0.000000502 14 6 0.000000226 0.000001034 -0.000002730 15 6 0.000000016 -0.000000855 -0.000001378 16 6 -0.000000050 -0.000000850 -0.000000889 17 6 0.000000079 0.000001808 -0.000000395 18 6 -0.000000047 -0.000001169 -0.000000862 19 6 0.000000040 -0.000000600 -0.000001249 20 6 0.000000111 0.000002107 -0.000000610 21 6 -0.000000383 -0.000001952 0.000002854 22 6 -0.000000095 -0.000002491 -0.000001008 23 6 0.000000146 0.000000905 -0.000001153 24 6 -0.000000019 -0.000000261 -0.000000342 25 6 -0.000000428 -0.000000165 0.000003797 26 6 0.000000030 -0.000001088 -0.000000313 27 6 0.000000049 0.000001223 0.000000220 28 6 0.000000085 -0.000000249 -0.000000044 29 6 0.000000204 0.000002003 0.000000709 30 6 0.000000064 0.000001175 0.000000665 31 6 -0.000000220 0.000001882 0.000001239 32 1 0.000000068 -0.000001351 -0.000002249 33 1 -0.000000192 -0.000001285 0.000001347 34 1 -0.000000114 -0.000002367 0.000000508 35 1 0.000000223 0.000001884 -0.000002257 36 1 0.000000244 0.000001446 -0.000002998 37 1 0.000000262 0.000000645 -0.000003854 38 1 0.000000017 0.000001440 0.000001484 39 1 0.000000108 0.000002714 -0.000000015 40 1 0.000000019 -0.000001536 -0.000001591 41 1 0.000000200 0.000003247 -0.000000515 42 1 -0.000000241 -0.000002924 0.000002225 43 1 -0.000000094 -0.000003538 -0.000001017 44 1 -0.000000231 0.000000992 0.000004935 45 1 -0.000000068 -0.000002255 -0.000000804 46 1 0.000000044 0.000001794 0.000000216 47 1 -0.000000101 -0.000000932 0.000000053 48 1 0.000000067 0.000003111 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000067 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= 1.00D-11 DEPred=-1.11D-11 R=-8.99D-01 Trust test=-8.99D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00259 0.00307 0.00379 0.00621 0.00787 Eigenvalues --- 0.00907 0.01153 0.01363 0.01514 0.01538 Eigenvalues --- 0.01748 0.01842 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02239 0.02250 Eigenvalues --- 0.02275 0.02281 0.02284 0.02329 0.02482 Eigenvalues --- 0.02513 0.02755 0.02867 0.03390 0.04052 Eigenvalues --- 0.04692 0.04904 0.05281 0.05541 0.05627 Eigenvalues --- 0.05654 0.05869 0.06003 0.06646 0.06827 Eigenvalues --- 0.07543 0.08351 0.08443 0.09314 0.12674 Eigenvalues --- 0.14731 0.15565 0.15952 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16015 Eigenvalues --- 0.16067 0.16103 0.16262 0.16754 0.17259 Eigenvalues --- 0.17809 0.19824 0.21312 0.21975 0.22312 Eigenvalues --- 0.22643 0.23174 0.23507 0.24099 0.24180 Eigenvalues --- 0.24506 0.24843 0.24941 0.25033 0.25129 Eigenvalues --- 0.25837 0.25929 0.26187 0.26638 0.27870 Eigenvalues --- 0.28704 0.28984 0.29463 0.30413 0.31685 Eigenvalues --- 0.32820 0.33477 0.34129 0.34438 0.34549 Eigenvalues --- 0.34570 0.34585 0.34842 0.35163 0.35277 Eigenvalues --- 0.35465 0.35485 0.35556 0.35632 0.35658 Eigenvalues --- 0.35720 0.35932 0.36065 0.36155 0.36417 Eigenvalues --- 0.37764 0.40063 0.41588 0.42218 0.42890 Eigenvalues --- 0.43244 0.44078 0.44845 0.45873 0.46581 Eigenvalues --- 0.46683 0.46881 0.47534 0.47563 0.47914 Eigenvalues --- 0.48278 0.49692 0.50348 0.51774 0.52813 Eigenvalues --- 0.53192 0.53947 0.56439 0.57076 0.61739 Eigenvalues --- 0.64654 0.73574 1.30998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.22485366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59035877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 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0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-1.465091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575317 2.611106 2 9 0 -3.549006 -0.892831 1.752690 3 9 0 -6.948412 -0.977033 -1.461304 4 8 0 -0.786728 0.285420 -1.240540 5 7 0 -2.176564 2.001765 0.771940 6 7 0 1.562163 -1.048756 0.241946 7 7 0 -1.970172 2.735663 -0.340517 8 7 0 -3.793232 3.475023 0.761675 9 7 0 8.674534 0.822568 -1.718238 10 6 0 -1.503634 -0.190093 -0.129152 11 6 0 -0.871359 -1.552364 0.278026 12 6 0 -1.367112 0.826949 1.029331 13 6 0 -2.977651 -0.400927 -0.488532 14 6 0 -0.777685 -2.496313 -0.923304 15 6 0 0.491058 -1.368099 0.895006 16 6 0 -3.933641 -0.747351 0.463665 17 6 0 -3.427266 -0.257161 -1.801615 18 6 0 2.658342 -0.942797 1.073576 19 6 0 -5.271761 -0.946251 0.173262 20 6 0 -4.761819 -0.448901 -2.146715 21 6 0 -3.273799 2.445889 1.406098 22 6 0 2.401166 -1.189195 2.394511 23 6 0 -5.660475 -0.789924 -1.148794 24 6 0 3.961476 -0.574990 0.488686 25 6 0 -2.963010 3.608056 -0.300707 26 6 0 5.147293 -0.667908 1.228104 27 6 0 4.015771 -0.122112 -0.835234 28 6 0 6.361364 -0.307425 0.665614 29 6 0 5.226178 0.239293 -1.407620 30 6 0 6.402980 0.149105 -0.656878 31 6 0 7.661381 0.522255 -1.245560 32 1 0 -1.530177 -1.985196 1.038823 33 1 0 -0.318850 1.128051 1.100274 34 1 0 -1.690830 0.404722 1.980773 35 1 0 -0.106674 -2.071771 -1.670557 36 1 0 -1.762972 -2.646170 -1.370744 37 1 0 -0.385895 -3.465418 -0.607121 38 1 0 -1.007174 1.226940 -1.351384 39 1 0 -2.700802 0.003010 -2.562543 40 1 0 -5.980658 -1.210167 0.947710 41 1 0 -5.109353 -0.338280 -3.166625 42 1 0 -3.641007 1.995469 2.317824 43 1 0 3.078627 -1.157084 3.234632 44 1 0 -3.084616 4.365035 -1.061768 45 1 0 5.127625 -1.037440 2.247898 46 1 0 3.095196 -0.057273 -1.403573 47 1 0 7.278738 -0.382214 1.238583 48 1 0 5.267618 0.592364 -2.431951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542668 4.240034 6.293558 0.000000 5 N 4.969765 3.350247 6.052367 2.987903 0.000000 6 N 2.561670 5.332046 8.679637 3.081409 4.854344 7 N 5.886835 4.476629 6.310559 2.866056 1.348617 8 N 7.035519 4.485522 5.892164 4.818869 2.187283 9 N 9.349406 12.822046 15.728350 9.488530 11.195438 10 C 3.804293 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127205 6.347193 2.385509 3.818291 12 C 3.566939 2.870811 6.372481 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829039 14 C 3.956138 4.172807 6.377737 2.799778 5.006339 15 C 1.746747 4.157357 7.813504 2.987879 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277193 17 C 6.212566 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244587 9.935619 4.328067 5.669017 19 C 6.519913 2.337806 2.341775 4.861211 4.316186 20 C 7.362227 4.107718 2.351574 4.142671 4.605198 21 C 5.809666 3.367925 5.782834 4.225855 1.342880 22 C 1.716806 5.992021 10.115678 5.054776 5.811246 23 C 7.466649 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622734 11.090075 5.126009 6.662990 25 C 7.005446 4.981748 6.184937 4.081593 2.085482 26 C 4.705202 8.715010 12.394940 6.497357 7.808593 27 C 4.970297 8.032261 11.015270 4.836771 6.740837 28 C 6.079880 9.986985 13.495269 7.421597 8.845331 29 C 6.288641 9.395378 12.235317 6.015404 7.915642 30 C 6.759824 10.292409 13.422927 7.214648 8.892832 31 C 8.194243 11.690370 14.688106 8.451430 10.151080 32 H 2.793708 2.403859 6.051801 3.302107 4.047827 33 H 3.273701 3.865685 7.412432 2.531472 2.079010 34 H 3.199783 2.277824 6.434230 3.347909 2.061010 35 H 4.393185 4.995815 6.931927 2.490730 5.181113 36 H 4.824819 4.002494 5.448212 3.092608 5.134731 37 H 3.899048 4.710858 7.070242 3.825006 5.915945 38 H 5.158980 4.537578 6.337814 0.973316 2.544864 39 H 6.411987 4.488120 4.496154 2.343315 3.922834 40 H 6.935423 2.581013 2.606578 5.831134 4.981820 41 H 8.315995 5.190557 2.588100 4.773247 5.439611 42 H 5.661362 2.944507 5.835795 4.871666 2.129410 43 H 2.453882 6.796433 11.073651 6.086785 6.607587 44 H 7.963922 5.981805 6.605016 4.685671 3.126034 45 H 4.432967 8.691954 12.632992 6.992763 8.047758 46 H 4.894653 7.403079 10.085800 3.900430 6.063329 47 H 6.784591 10.851962 14.493274 8.464250 9.762369 48 H 7.113974 9.871671 12.354616 6.178089 8.226007 6 7 8 9 10 6 N 0.000000 7 N 5.209461 0.000000 8 N 7.029577 2.255001 0.000000 9 N 7.611175 10.902651 12.985787 0.000000 10 C 3.205328 2.970250 4.412358 10.351124 0.000000 11 C 2.485347 4.469582 5.834885 10.037402 1.556068 12 C 3.566356 2.425563 3.601387 10.410754 1.547609 13 C 4.643618 3.297745 4.153454 11.780599 1.531774 14 C 2.987996 5.397707 6.898517 10.049444 2.544864 15 C 1.294501 4.942169 6.467515 8.865514 2.532863 16 C 5.508527 4.078396 4.235206 12.891525 2.562597 17 C 5.449511 3.635234 4.542421 12.150157 2.549901 18 C 1.380016 6.078970 7.825422 6.863330 4.397177 19 C 6.835038 4.972017 4.698930 14.184697 3.855128 20 C 6.786624 4.604030 4.979364 13.503177 3.841004 21 C 6.079007 2.198654 1.320684 12.456296 3.526880 22 C 2.314560 6.480239 7.924119 7.766404 4.755476 23 C 7.359868 5.167342 5.032520 14.436651 4.321898 24 C 2.458056 6.843424 8.752864 5.388561 5.513374 25 C 6.515946 1.322263 1.354851 12.049928 4.072486 26 C 3.737741 8.043828 9.864807 4.831550 6.804798 27 C 2.835345 6.651552 8.744715 4.834892 5.564801 28 C 4.874566 8.926767 10.836603 3.508616 7.905922 29 C 4.219615 7.691426 9.824742 3.511103 6.863616 30 C 5.067175 8.769267 10.818353 2.596150 7.931462 31 C 6.471569 9.923966 11.998167 1.157623 9.260200 32 H 3.327838 4.937883 5.917112 10.937141 2.141791 33 H 3.002237 2.717934 4.206454 9.429649 2.157013 34 H 3.964604 3.301471 3.915743 11.013539 2.200143 35 H 2.736648 5.324758 7.090372 9.246030 2.805020 36 H 4.026043 5.483469 6.792509 11.004291 2.764258 37 H 3.218090 6.405811 7.851959 10.085275 3.493644 38 H 3.784044 2.055593 4.157044 9.697090 1.936054 39 H 5.210014 3.597028 4.929371 11.436031 2.718803 40 H 7.577487 5.771751 5.174016 15.033760 4.716347 41 H 7.525441 5.224028 5.630719 13.908304 4.716929 42 H 6.375700 3.225888 2.152638 13.012995 3.915703 43 H 3.356720 7.309278 8.648374 7.730726 5.766041 44 H 7.252680 2.101676 2.149233 12.298685 4.911056 45 H 4.091025 8.444817 10.107071 5.636525 7.095207 46 H 2.457837 5.881202 8.038399 5.657044 4.773995 47 H 5.840958 9.887216 11.734319 3.484614 8.890313 48 H 4.855245 7.832843 10.030353 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171763 3.063571 1.393056 3.865567 4.488802 17 C 3.540497 3.665213 1.395353 3.578479 4.884589 18 C 3.669232 4.397527 5.873519 4.266993 2.215827 19 C 4.443185 4.373028 2.449141 4.878716 5.823140 20 C 4.715154 4.820694 2.436212 4.643485 6.139194 21 C 4.798989 2.529501 3.432447 6.006835 5.383482 22 C 3.914182 4.486477 6.153453 4.777191 2.434962 23 C 5.054975 5.078531 2.790128 5.177282 6.507900 24 C 4.935173 5.536387 7.009760 5.305172 3.583004 25 C 5.598202 3.471375 4.013407 6.513570 6.174337 26 C 6.157034 6.686672 8.308600 6.563306 4.720354 27 C 5.212390 5.775185 7.007560 5.349936 4.119444 28 C 7.349311 7.819746 9.410525 7.634259 5.969769 29 C 6.575059 7.053762 8.279941 6.615473 5.505194 30 C 7.528947 7.979794 9.398251 7.657100 6.297704 31 C 8.912520 9.315668 10.705810 8.968469 7.718095 32 H 1.095536 2.816885 2.633990 2.162736 2.118227 33 H 2.857618 1.092954 3.454171 4.176292 2.632271 34 H 2.720490 1.090097 2.898697 4.205176 3.013706 35 H 2.156734 4.157003 3.525821 1.090357 2.726636 36 H 2.170214 4.240238 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440768 2.697637 3.754802 3.745023 39 H 3.719527 3.919076 2.131040 3.554167 4.901281 40 H 5.164351 5.043938 3.425743 5.676777 6.473858 41 H 5.594660 5.741792 3.423487 5.334130 6.994425 42 H 4.941543 2.862909 3.749451 6.235353 5.514704 43 H 4.949763 5.344561 7.149281 5.826930 3.494838 44 H 6.458264 4.454275 4.801504 7.240111 7.034433 45 H 6.335088 6.866037 8.578385 6.859848 4.841219 46 H 4.560332 5.158785 6.151005 4.602041 3.712582 47 H 8.289511 8.732502 10.400807 8.605180 6.867504 48 H 7.044918 7.486999 8.529242 6.954253 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765460 0.000000 19 C 1.383641 2.788754 7.981048 0.000000 20 C 2.754820 1.391721 8.103888 2.426868 0.000000 21 C 3.394165 4.197554 6.839888 4.125331 4.818350 22 C 6.637257 7.242016 1.368109 7.991670 8.513467 23 C 2.363005 2.386888 8.611912 1.386856 1.385542 24 C 7.897038 7.742093 1.474970 9.246081 9.113567 25 C 4.527246 4.172309 7.361964 5.128029 4.806491 26 C 9.113399 9.103350 2.508848 10.476013 10.470332 27 C 8.079061 7.506726 2.481873 9.378408 8.881039 28 C 10.306379 10.094901 3.779219 11.661051 11.474075 29 C 9.400929 8.676624 3.761310 10.682296 10.038922 30 C 10.435755 9.905010 4.267204 11.755362 11.279626 31 C 11.788889 11.129905 5.705714 13.093347 12.493643 32 H 2.764002 3.827942 4.316422 3.978449 4.790758 33 H 4.121786 4.472363 3.626678 5.449166 5.724481 34 H 2.942633 4.214233 4.642641 4.232646 5.214959 35 H 4.577627 3.786333 4.055880 5.598624 4.952858 36 H 3.417949 2.943279 5.331435 4.193481 3.797790 37 H 4.595756 4.579265 4.296015 5.552197 5.533392 38 H 3.969438 2.874389 4.901448 5.023347 4.187881 39 H 3.352740 1.083720 6.544948 3.872409 2.150564 40 H 2.153782 3.871282 8.644053 1.082569 3.411827 41 H 3.837792 2.167775 8.870279 3.398654 1.083160 42 H 3.323643 4.699979 7.061399 3.989013 5.211839 43 H 7.551029 8.276490 2.211950 8.896371 9.535880 44 H 5.402248 4.693557 8.106439 5.875258 5.211919 45 H 9.239815 9.497029 2.735936 10.604700 10.837901 46 H 7.305295 6.537653 2.666695 8.560530 7.901792 47 H 11.245055 11.130003 4.657202 12.608254 12.507585 48 H 9.738717 8.758997 4.631821 10.965080 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763842 8.815016 0.000000 24 C 7.894084 2.538501 9.762658 0.000000 25 C 2.088158 7.684543 5.228556 8.128316 0.000000 26 C 8.980101 3.028771 11.066724 1.400548 9.295060 27 C 8.047114 3.765219 9.704331 1.400289 7.931158 28 C 10.048155 4.410189 12.167559 2.421230 10.159169 29 C 9.221480 4.947471 10.938259 2.420434 8.923936 30 C 10.157320 5.207354 12.109943 2.792413 9.990644 31 C 11.415333 6.621861 13.386674 4.230940 11.103720 32 H 4.775943 4.234026 4.824283 5.696454 5.927210 33 H 3.249916 3.800417 6.104908 4.647105 3.886483 34 H 2.646206 4.410917 5.194175 5.927455 4.133393 35 H 6.317099 4.857261 5.723642 4.842781 6.503505 36 H 5.993540 5.799998 4.322666 6.365263 6.457586 37 H 6.880160 4.686011 5.939097 5.334323 7.534550 38 H 3.771887 5.611259 5.075628 5.596453 3.255599 39 H 4.695327 7.212754 3.374477 7.350512 4.263919 40 H 4.572084 8.505802 2.162048 9.972973 5.820654 41 H 5.659564 9.383933 2.139944 9.782498 5.328587 42 H 1.081186 6.830507 4.884067 8.231085 3.149098 43 H 7.528497 1.079716 9.783718 2.942530 8.467972 44 H 3.131976 8.537514 5.763352 8.743865 1.080287 45 H 9.133791 2.734612 11.312908 2.160692 9.671318 46 H 7.397579 4.023477 8.789964 2.144554 7.166087 47 H 10.926219 5.077213 13.163929 3.406425 11.098877 48 H 9.545784 5.889418 11.089654 3.405707 9.021078 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755044 4.908976 6.846516 6.150347 7.016332 34 H 6.962540 6.385355 8.189910 7.704128 8.516590 35 H 6.162567 4.636107 7.099727 5.818029 6.952369 36 H 7.643251 6.328627 8.696051 7.561447 8.660597 37 H 6.466087 5.532124 7.557663 6.772079 7.691299 38 H 6.936978 5.226503 7.792169 6.311362 7.520269 39 H 8.741380 6.936253 9.624979 8.014156 9.302245 40 H 11.144683 10.212314 12.378208 11.543037 12.560924 41 H 11.163382 9.420722 12.093980 10.500043 11.792803 42 H 9.247447 8.547057 10.396179 9.777017 10.636709 43 H 2.923154 4.302699 4.254191 5.302108 5.282169 44 H 9.916570 8.402459 10.679057 9.284970 10.390019 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339905 3.341167 0.000000 34 H 9.893781 2.573866 1.783483 0.000000 35 H 8.200748 3.061796 4.238087 4.687726 0.000000 36 H 9.943491 2.509401 4.736683 4.532749 1.778523 37 H 9.003765 2.491901 4.900985 4.835084 1.775137 38 H 8.697794 4.037876 2.548371 3.499528 3.434278 39 H 10.458437 4.277051 4.511723 4.671524 3.439456 40 H 13.925407 4.518379 6.127529 4.698692 6.488557 41 H 12.943055 5.762693 6.580690 6.223670 5.501819 42 H 11.942028 4.683710 3.643016 2.539147 6.703814 43 H 6.625250 5.171888 4.617377 5.172922 5.919769 44 H 11.413904 6.866892 4.775139 5.184957 7.118373 45 H 4.588770 6.832747 5.972477 6.974419 6.619819 46 H 4.605526 5.574609 4.396584 5.879905 3.792289 47 H 2.671226 8.955805 7.747475 9.034559 8.115541 48 H 2.672554 8.056061 6.631154 8.241805 6.046515 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052551 4.605699 2.415220 0.000000 40 H 5.022570 6.229368 5.996738 4.954909 0.000000 41 H 4.444077 6.216197 4.751094 2.506494 4.295011 42 H 6.219113 6.998024 4.581571 5.354610 4.198486 43 H 6.846017 5.664838 6.588541 8.267699 9.343633 44 H 7.141373 8.294926 3.774557 4.628920 6.596055 45 H 7.947509 6.666717 7.464449 9.247007 11.185450 46 H 5.505022 4.936373 4.298996 5.911044 9.446101 47 H 9.679184 8.465186 8.829136 10.685887 13.288405 48 H 7.813031 7.194290 6.398697 7.991252 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138534 0.000000 43 H 10.425428 7.478810 0.000000 44 H 5.536349 4.164859 9.324077 0.000000 45 H 11.601793 9.278596 2.277357 10.372152 0.000000 46 H 8.396544 7.964858 4.766844 7.606821 4.292404 47 H 13.148102 11.227598 4.714400 11.628719 2.464817 48 H 10.444490 10.192775 6.321584 9.266622 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955657981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000007 -0.000002703 -0.000001491 2 9 -0.000000099 -0.000002256 -0.000001121 3 9 0.000000221 0.000001194 -0.000001361 4 8 0.000000163 0.000001298 0.000000599 5 7 0.000000136 -0.000000948 0.000002467 6 7 0.000000122 -0.000000325 -0.000001096 7 7 -0.000000687 -0.000000144 0.000002841 8 7 -0.000000431 -0.000001382 0.000003809 9 7 0.000000132 0.000002575 0.000001519 10 6 -0.000000047 0.000000072 -0.000000378 11 6 0.000000077 -0.000000438 -0.000001754 12 6 -0.000000079 -0.000001327 0.000001014 13 6 0.000000085 0.000000355 -0.000000367 14 6 0.000000278 0.000001010 -0.000002765 15 6 -0.000000092 -0.000001165 -0.000001513 16 6 -0.000000027 -0.000000868 -0.000001025 17 6 0.000000103 0.000001761 -0.000000256 18 6 0.000000170 -0.000001009 -0.000000733 19 6 0.000000210 -0.000000552 -0.000001137 20 6 0.000000190 0.000002087 -0.000000634 21 6 -0.000000410 -0.000001635 0.000002790 22 6 -0.000000142 -0.000002579 -0.000001224 23 6 -0.000000078 0.000000850 -0.000001171 24 6 -0.000000013 -0.000000310 -0.000000337 25 6 0.000000085 0.000000550 0.000004348 26 6 -0.000000264 -0.000001066 -0.000000322 27 6 0.000000037 0.000001104 0.000000370 28 6 0.000000097 -0.000000344 0.000000214 29 6 -0.000000139 0.000001961 0.000000517 30 6 -0.000000038 0.000001116 0.000000772 31 6 0.000000175 0.000002016 0.000001017 32 1 0.000000074 -0.000001296 -0.000002251 33 1 -0.000000112 -0.000001327 0.000001413 34 1 -0.000000123 -0.000002435 0.000000487 35 1 0.000000202 0.000001867 -0.000002237 36 1 0.000000237 0.000001427 -0.000003010 37 1 0.000000267 0.000000641 -0.000003856 38 1 -0.000000124 0.000001448 0.000001422 39 1 0.000000130 0.000002706 -0.000000059 40 1 -0.000000014 -0.000001511 -0.000001630 41 1 0.000000180 0.000003232 -0.000000540 42 1 -0.000000188 -0.000002996 0.000002223 43 1 -0.000000157 -0.000003479 -0.000001039 44 1 -0.000000237 0.000000946 0.000004942 45 1 -0.000000058 -0.000002162 -0.000000832 46 1 0.000000060 0.000001800 0.000000244 47 1 -0.000000019 -0.000000875 0.000000057 48 1 0.000000139 0.000003116 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000130 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 DE= -1.82D-12 DEPred=-1.47D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00334 0.00450 0.00639 0.00775 Eigenvalues --- 0.00902 0.01147 0.01345 0.01515 0.01544 Eigenvalues --- 0.01779 0.01851 0.01946 0.02098 0.02123 Eigenvalues --- 0.02151 0.02158 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02232 0.02239 0.02250 Eigenvalues --- 0.02275 0.02281 0.02287 0.02333 0.02488 Eigenvalues --- 0.02516 0.02794 0.02885 0.03383 0.04050 Eigenvalues --- 0.04685 0.04898 0.05287 0.05533 0.05634 Eigenvalues --- 0.05655 0.05890 0.06007 0.06688 0.06801 Eigenvalues --- 0.07580 0.08336 0.08458 0.09324 0.12683 Eigenvalues --- 0.14734 0.15614 0.15943 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16015 Eigenvalues --- 0.16071 0.16105 0.16264 0.16740 0.17262 Eigenvalues --- 0.17791 0.19862 0.21372 0.21978 0.22315 Eigenvalues --- 0.22646 0.23228 0.23502 0.24092 0.24156 Eigenvalues --- 0.24443 0.24789 0.24941 0.25022 0.25127 Eigenvalues --- 0.25868 0.25936 0.26168 0.26625 0.27876 Eigenvalues --- 0.28790 0.29057 0.29507 0.30407 0.31694 Eigenvalues --- 0.32690 0.33541 0.34159 0.34450 0.34546 Eigenvalues --- 0.34559 0.34584 0.34797 0.35097 0.35285 Eigenvalues --- 0.35467 0.35487 0.35557 0.35632 0.35634 Eigenvalues --- 0.35717 0.35935 0.36061 0.36168 0.36432 Eigenvalues --- 0.37914 0.40069 0.41592 0.42245 0.42926 Eigenvalues --- 0.43245 0.44099 0.44930 0.45882 0.46660 Eigenvalues --- 0.46689 0.46880 0.47534 0.47565 0.47893 Eigenvalues --- 0.48294 0.49669 0.50299 0.51926 0.52831 Eigenvalues --- 0.53150 0.53945 0.56484 0.57151 0.61798 Eigenvalues --- 0.64702 0.73978 1.31004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.30814077D-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= 1.83500587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54851 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.646941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575286 2.611101 2 9 0 -3.549016 -0.892827 1.752677 3 9 0 -6.948406 -0.977044 -1.461335 4 8 0 -0.786728 0.285434 -1.240540 5 7 0 -2.176579 2.001757 0.771961 6 7 0 1.562165 -1.048761 0.241938 7 7 0 -1.970214 2.735655 -0.340501 8 7 0 -3.793217 3.475046 0.761765 9 7 0 8.674545 0.822535 -1.718243 10 6 0 -1.503636 -0.190089 -0.129157 11 6 0 -0.871358 -1.552361 0.278013 12 6 0 -1.367119 0.826942 1.029335 13 6 0 -2.977651 -0.400926 -0.488543 14 6 0 -0.777682 -2.496305 -0.923321 15 6 0 0.491057 -1.368096 0.894996 16 6 0 -3.933645 -0.747350 0.463650 17 6 0 -3.427260 -0.257167 -1.801630 18 6 0 2.658341 -0.942788 1.073571 19 6 0 -5.271764 -0.946253 0.173240 20 6 0 -4.761810 -0.448911 -2.146736 21 6 0 -3.273780 2.445900 1.406163 22 6 0 2.401158 -1.189168 2.394508 23 6 0 -5.660471 -0.789932 -1.148819 24 6 0 3.961477 -0.574991 0.488681 25 6 0 -2.963031 3.608070 -0.300646 26 6 0 5.147284 -0.667848 1.228123 27 6 0 4.015786 -0.122181 -0.835263 28 6 0 6.361357 -0.307375 0.665632 29 6 0 5.226195 0.239214 -1.407649 30 6 0 6.402987 0.149085 -0.656883 31 6 0 7.661391 0.522227 -1.245565 32 1 0 -1.530177 -1.985197 1.038808 33 1 0 -0.318858 1.128049 1.100281 34 1 0 -1.690833 0.404704 1.980773 35 1 0 -0.106673 -2.071757 -1.670572 36 1 0 -1.762968 -2.646165 -1.370761 37 1 0 -0.385887 -3.465409 -0.607143 38 1 0 -1.007192 1.226950 -1.351386 39 1 0 -2.700793 0.003005 -2.562554 40 1 0 -5.980664 -1.210168 0.947686 41 1 0 -5.109339 -0.338295 -3.166649 42 1 0 -3.640963 1.995482 2.317900 43 1 0 3.078614 -1.157048 3.234632 44 1 0 -3.084652 4.365055 -1.061700 45 1 0 5.127607 -1.037322 2.247937 46 1 0 3.095218 -0.057386 -1.403618 47 1 0 7.278723 -0.382116 1.238621 48 1 0 5.267645 0.592232 -2.431998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542653 4.240033 6.293558 0.000000 5 N 4.969729 3.350224 6.052371 2.987910 0.000000 6 N 2.561669 5.332056 8.679637 3.081415 4.854358 7 N 5.886810 4.476594 6.310530 2.866059 1.348616 8 N 7.035472 4.485517 5.892240 4.818903 2.187283 9 N 9.349408 12.822059 15.728353 9.488539 11.195471 10 C 3.804279 2.866831 5.660346 1.405436 2.463545 11 C 2.836916 3.127214 6.347190 2.385510 3.818290 12 C 3.566907 2.870803 6.372485 2.404665 1.449709 13 C 4.982551 2.364634 4.128574 2.415933 2.829041 14 C 3.956149 4.172817 6.377730 2.799783 5.006342 15 C 1.746748 4.157366 7.813502 2.987877 4.299689 16 C 5.211773 1.353031 3.584286 3.724781 3.277182 17 C 6.212555 3.612754 3.610054 2.753479 3.645587 18 C 2.536694 6.244594 9.935618 4.328064 5.669018 19 C 6.519909 2.337806 2.341775 4.861211 4.316179 20 C 7.362217 4.107719 2.351574 4.142672 4.605212 21 C 5.809616 3.367926 5.782903 4.225882 1.342880 22 C 1.716806 5.992023 10.115674 5.054765 5.811225 23 C 7.466642 3.589917 1.338452 4.991813 4.860085 24 C 3.983417 7.622744 11.090075 5.126011 6.663003 25 C 7.005411 4.981725 6.184956 4.081618 2.085482 26 C 4.705202 8.715010 12.394938 6.497349 7.808575 27 C 4.970300 8.032282 11.015273 4.836790 6.740895 28 C 6.079880 9.986988 13.495267 7.421593 8.845323 29 C 6.288643 9.395399 12.235321 6.015423 7.915701 30 C 6.759825 10.292421 13.422928 7.214655 8.892859 31 C 8.194245 11.690384 14.688109 8.451439 10.151112 32 H 2.793710 2.403870 6.051800 3.302107 4.047820 33 H 3.273667 3.865680 7.412435 2.531470 2.079011 34 H 3.199746 2.277819 6.434237 3.347908 2.061008 35 H 4.393195 4.995822 6.931917 2.490733 5.181118 36 H 4.824828 4.002502 5.448204 3.092616 5.134735 37 H 3.899068 4.710872 7.070237 3.825009 5.915945 38 H 5.158969 4.537569 6.337799 0.973316 2.544875 39 H 6.411973 4.488120 4.496154 2.343316 3.922856 40 H 6.935421 2.581012 2.606579 5.831134 4.981807 41 H 8.315984 5.190557 2.588100 4.773249 5.439630 42 H 5.661304 2.944530 5.835898 4.871695 2.129410 43 H 2.453881 6.796432 11.073646 6.086772 6.607560 44 H 7.963891 5.981778 6.605022 4.685696 3.126033 45 H 4.432966 8.691948 12.632989 6.992747 8.047710 46 H 4.894657 7.403108 10.085806 3.900465 6.063419 47 H 6.784590 10.851959 14.493271 8.464241 9.762344 48 H 7.113977 9.871698 12.354623 6.178117 8.226091 6 7 8 9 10 6 N 0.000000 7 N 5.209486 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611177 10.902711 12.985814 0.000000 10 C 3.205334 2.970242 4.412385 10.351134 0.000000 11 C 2.485347 4.469578 5.834904 10.037402 1.556069 12 C 3.566365 2.425564 3.601389 10.410774 1.547609 13 C 4.643622 3.297725 4.153502 11.780607 1.531774 14 C 2.987992 5.397705 6.898551 10.049438 2.544865 15 C 1.294500 4.942174 6.467517 8.865515 2.532862 16 C 5.508533 4.078363 4.235236 12.891535 2.562597 17 C 5.449510 3.635225 4.542503 12.150161 2.549901 18 C 1.380016 6.078986 7.825413 6.863331 4.397177 19 C 6.835043 4.971982 4.698973 14.184705 3.855128 20 C 6.786622 4.604014 4.979457 13.503178 3.841003 21 C 6.079017 2.198654 1.320684 12.456312 3.526905 22 C 2.314559 6.480232 7.924079 7.766406 4.755467 23 C 7.359869 5.167314 5.032594 14.436655 4.321898 24 C 2.458056 6.843456 8.752866 5.388562 5.513378 25 C 6.515971 1.322264 1.354851 12.049978 4.072499 26 C 3.737744 8.043830 9.864767 4.831551 6.804792 27 C 2.835342 6.651632 8.744774 4.834892 5.564819 28 C 4.874568 8.926781 10.836574 3.508617 7.905920 29 C 4.219613 7.691511 9.824804 3.511104 6.863634 30 C 5.067176 8.769318 10.818372 2.596150 7.931470 31 C 6.471571 9.924023 11.998191 1.157623 9.260210 32 H 3.327837 4.937871 5.917124 10.937141 2.141790 33 H 3.002249 2.717946 4.206444 9.429672 2.157013 34 H 3.964606 3.301470 3.915738 11.013554 2.200143 35 H 2.736647 5.324761 7.090408 9.246026 2.805020 36 H 4.026041 5.483463 6.792555 11.004286 2.764262 37 H 3.218079 6.405809 7.851989 10.085259 3.493645 38 H 3.784064 2.055599 4.157075 9.697122 1.936052 39 H 5.210009 3.597032 4.929459 11.436031 2.718803 40 H 7.577493 5.771711 5.174043 15.033769 4.716347 41 H 7.525437 5.224020 5.630824 13.908303 4.716929 42 H 6.375702 3.225888 2.152638 13.012993 3.915734 43 H 3.356719 7.309267 8.648320 7.730729 5.766030 44 H 7.252709 2.101676 2.149233 12.298749 4.911067 45 H 4.091032 8.444788 10.106992 5.636525 7.095193 46 H 2.457830 5.881318 8.038501 5.657044 4.774025 47 H 5.840961 9.887213 11.734264 3.484616 8.890305 48 H 4.855242 7.832958 10.030452 3.488475 7.194814 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899266 3.069122 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171767 3.063569 1.393056 3.865571 4.488805 17 C 3.540491 3.665220 1.395354 3.578468 4.884584 18 C 3.669232 4.397525 5.873519 4.266995 2.215828 19 C 4.443187 4.373028 2.449141 4.878717 5.823142 20 C 4.715148 4.820700 2.436212 4.643473 6.139189 21 C 4.799005 2.529502 3.432495 6.006863 5.383480 22 C 3.914182 4.486459 6.153446 4.777198 2.434962 23 C 5.054973 5.078534 2.790128 5.177276 6.507899 24 C 4.935173 5.536394 7.009763 5.305170 3.583005 25 C 5.598213 3.471376 4.013423 6.513591 6.174343 26 C 6.157039 6.686655 8.308596 6.563321 4.720357 27 C 5.212387 5.775224 7.007573 5.349911 4.119443 28 C 7.349314 7.819737 9.410523 7.634269 5.969770 29 C 6.575056 7.053801 8.279954 6.615450 5.505193 30 C 7.528948 7.979810 9.398257 7.657094 6.297705 31 C 8.912521 9.315686 10.705817 8.968464 7.718097 32 H 1.095536 2.816879 2.633989 2.162737 2.118227 33 H 2.857618 1.092955 3.454173 4.176293 2.632269 34 H 2.720484 1.090097 2.898701 4.205171 3.013698 35 H 2.156734 4.157003 3.525817 1.090357 2.726639 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163085 4.697356 4.015266 1.092078 2.724734 38 H 3.224588 2.440775 2.697627 3.754803 3.745029 39 H 3.719518 3.919085 2.131040 3.554151 4.901272 40 H 5.164355 5.043935 3.425742 5.676780 6.473862 41 H 5.594652 5.741800 3.423487 5.334115 6.994418 42 H 4.941562 2.862910 3.749517 6.235386 5.514698 43 H 4.949763 5.344539 7.149273 5.826938 3.494838 44 H 6.458275 4.454277 4.801513 7.240133 7.034441 45 H 6.335097 6.865999 8.578376 6.859880 4.841225 46 H 4.560325 5.158851 6.151026 4.601996 3.712578 47 H 8.289516 8.732480 10.400801 8.605199 6.867507 48 H 7.044913 7.487055 8.529261 6.954218 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788754 7.981050 0.000000 20 C 2.754821 1.391721 8.103883 2.426868 0.000000 21 C 3.394201 4.197626 6.839874 4.125378 4.818429 22 C 6.637255 7.242007 1.368108 7.991669 8.513459 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742091 1.474970 9.246085 9.113564 25 C 4.527242 4.172351 7.361970 5.128028 4.806531 26 C 9.113397 9.103343 2.508848 10.476013 10.470327 27 C 8.079076 7.506731 2.481874 9.378419 8.881041 28 C 10.306379 10.094896 3.779219 11.661051 11.474070 29 C 9.400944 8.676630 3.761311 10.682307 10.038925 30 C 10.435763 9.905011 4.267205 11.755368 11.279625 31 C 11.788898 11.129908 5.705715 13.093355 12.493644 32 H 2.764006 3.827937 4.316423 3.978452 4.790753 33 H 4.121785 4.472368 3.626677 5.449166 5.724486 34 H 2.942635 4.214241 4.642635 4.232650 5.214968 35 H 4.577627 3.786319 4.055884 5.598621 4.952843 36 H 3.417952 2.943268 5.331437 4.193481 3.797777 37 H 4.595762 4.579254 4.296014 5.552201 5.533381 38 H 3.969426 2.874378 4.901460 5.023332 4.187869 39 H 3.352740 1.083720 6.544940 3.872409 2.150564 40 H 2.153782 3.871281 8.644058 1.082569 3.411827 41 H 3.837793 2.167775 8.870272 3.398654 1.083160 42 H 3.323707 4.700066 7.061375 3.989095 5.211941 43 H 7.551025 8.276480 2.211950 8.896368 9.535870 44 H 5.402237 4.693592 8.106451 5.875247 5.211950 45 H 9.239808 9.497020 2.735937 10.604696 10.837894 46 H 7.305317 6.537663 2.666696 8.560546 7.901797 47 H 11.245051 11.129996 4.657202 12.608252 12.507579 48 H 9.738737 8.759007 4.631822 10.965096 10.087384 21 22 23 24 25 21 C 0.000000 22 C 6.811422 0.000000 23 C 4.763910 8.815011 0.000000 24 C 7.894080 2.538502 9.762658 0.000000 25 C 2.088158 7.684522 5.228575 8.128336 0.000000 26 C 8.980058 3.028768 11.066721 1.400548 9.295043 27 C 8.047161 3.765223 9.704337 1.400290 7.931234 28 C 10.048123 4.410187 12.167557 2.421230 10.159164 29 C 9.221528 4.947475 10.938265 2.420435 8.924017 30 C 10.157329 5.207355 12.109946 2.792413 9.990684 31 C 11.415347 6.621863 13.386678 4.230941 11.103767 32 H 4.775953 4.234027 4.824282 5.696455 5.927212 33 H 3.249902 3.800395 6.104911 4.647114 3.886484 34 H 2.646201 4.410895 5.194182 5.927457 4.133391 35 H 6.317127 4.857269 5.723633 4.842781 6.503530 36 H 5.993579 5.800004 4.322660 6.365262 6.457612 37 H 6.880182 4.686022 5.939093 5.334316 7.534568 38 H 3.771914 5.611257 5.075614 5.596473 3.255624 39 H 4.695399 7.212742 3.374477 7.350507 4.263976 40 H 4.572117 8.505802 2.162048 9.972979 5.820640 41 H 5.659650 9.383924 2.139944 9.782493 5.328640 42 H 1.081186 6.830453 4.884166 8.231067 3.149097 43 H 7.528442 1.079716 9.783712 2.942531 8.467941 44 H 3.131976 8.537498 5.763360 8.743893 1.080287 45 H 9.133714 2.734605 11.312904 2.160693 9.671265 46 H 7.397665 4.023483 8.789974 2.144554 7.166205 47 H 10.926164 5.077209 13.163926 3.406425 11.098849 48 H 9.545863 5.889422 11.089664 3.405708 9.021195 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808798 6.143344 8.076550 7.522083 8.388422 33 H 5.755023 4.909026 6.846505 6.150394 7.016352 34 H 6.962520 6.385386 8.189897 7.704159 8.516601 35 H 6.162585 4.636081 7.099740 5.818006 6.952365 36 H 7.643266 6.328606 8.696062 7.561427 8.660593 37 H 6.466106 5.532083 7.557675 6.772039 7.691285 38 H 6.936980 5.226552 7.792178 6.311411 7.520298 39 H 8.741372 6.936255 9.624972 8.014159 9.302243 40 H 11.144683 10.212327 12.378209 11.543050 12.560932 41 H 11.163375 9.420720 12.093974 10.500042 11.792800 42 H 9.247390 8.547089 10.396131 9.777049 10.636703 43 H 2.923148 4.302707 4.254187 5.302115 5.282172 44 H 9.916560 8.402546 10.679062 9.285065 10.390071 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392595 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339927 3.341164 0.000000 34 H 9.893794 2.573856 1.783483 0.000000 35 H 8.200744 3.061797 4.238089 4.687722 0.000000 36 H 9.943487 2.509401 4.736686 4.532746 1.778524 37 H 9.003750 2.491904 4.900984 4.835077 1.775137 38 H 8.697826 4.037875 2.548382 3.499534 3.434280 39 H 10.458437 4.277043 4.511729 4.671531 3.439436 40 H 13.925416 4.518385 6.127527 4.698694 6.488557 41 H 12.943053 5.762687 6.580696 6.223680 5.501800 42 H 11.942026 4.683727 3.642996 2.539141 6.703845 43 H 6.625253 5.171889 4.617352 5.172896 5.919778 44 H 11.413965 6.866893 4.775143 5.184955 7.118400 45 H 4.588770 6.832756 5.972430 6.974377 6.619854 46 H 4.605526 5.574602 4.396666 5.879958 3.792237 47 H 2.671227 8.955810 7.747449 9.034534 8.115563 48 H 2.672554 8.056055 6.631222 8.241852 6.046478 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946213 4.791467 0.000000 39 H 3.052537 4.605683 2.415213 0.000000 40 H 5.022573 6.229376 5.996724 4.954909 0.000000 41 H 4.444061 6.216182 4.751083 2.506494 4.295011 42 H 6.219161 6.998051 4.581598 5.354691 4.198556 43 H 6.846023 5.664851 6.588537 8.267686 9.343632 44 H 7.141398 8.294946 3.774580 4.628973 6.596030 45 H 7.947540 6.666762 7.464437 9.246997 11.185446 46 H 5.504982 4.936303 4.299072 5.911051 9.446119 47 H 9.679204 8.465211 8.829135 10.685878 13.288403 48 H 7.812999 7.194232 6.398763 7.991259 11.882565 41 42 43 44 45 41 H 0.000000 42 H 6.138641 0.000000 43 H 10.425418 7.478741 0.000000 44 H 5.536395 4.164859 9.324052 0.000000 45 H 11.601787 9.278503 2.277339 10.372105 0.000000 46 H 8.396544 7.964929 4.766854 7.606950 4.292404 47 H 13.148096 11.227527 4.714393 11.628700 2.464815 48 H 10.444491 10.192837 6.321593 9.266757 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890441 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5943246948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000233 -0.000003176 -0.000001567 2 9 -0.000000126 -0.000002277 -0.000001249 3 9 0.000000113 0.000001178 -0.000001345 4 8 -0.000000006 0.000001471 0.000000495 5 7 0.000000319 -0.000000962 0.000002360 6 7 0.000000396 -0.000000161 -0.000001454 7 7 0.000000010 0.000000737 0.000003527 8 7 -0.000000550 -0.000000961 0.000003888 9 7 0.000000315 0.000002611 0.000001462 10 6 -0.000000163 -0.000000063 -0.000000143 11 6 0.000000138 -0.000000594 -0.000001758 12 6 -0.000000562 -0.000001336 0.000000876 13 6 0.000000273 0.000000478 -0.000000468 14 6 0.000000340 0.000001178 -0.000002618 15 6 -0.000000323 -0.000000923 -0.000001246 16 6 -0.000000211 -0.000000880 -0.000000891 17 6 0.000000219 0.000001808 -0.000000097 18 6 0.000000017 -0.000001212 -0.000000901 19 6 0.000000280 -0.000000569 -0.000001071 20 6 -0.000000001 0.000002092 -0.000000546 21 6 -0.000000416 -0.000002102 0.000002903 22 6 -0.000000166 -0.000002382 -0.000001061 23 6 0.000000165 0.000000864 -0.000001291 24 6 -0.000000182 -0.000000162 -0.000000510 25 6 -0.000000330 -0.000000216 0.000003497 26 6 -0.000000290 -0.000001249 -0.000000224 27 6 -0.000000002 0.000001060 0.000000740 28 6 0.000000470 -0.000000104 -0.000000228 29 6 0.000000248 0.000002096 0.000000563 30 6 0.000000018 0.000001060 0.000000897 31 6 -0.000000439 0.000001875 0.000001210 32 1 0.000000100 -0.000001400 -0.000002333 33 1 -0.000000255 -0.000001302 0.000001287 34 1 0.000000012 -0.000002396 0.000000484 35 1 0.000000192 0.000001853 -0.000002263 36 1 0.000000244 0.000001477 -0.000002980 37 1 0.000000273 0.000000633 -0.000003834 38 1 0.000000027 0.000001362 0.000001475 39 1 0.000000100 0.000002667 -0.000000084 40 1 -0.000000032 -0.000001517 -0.000001675 41 1 0.000000194 0.000003242 -0.000000509 42 1 -0.000000185 -0.000003001 0.000002297 43 1 -0.000000208 -0.000003507 -0.000001048 44 1 -0.000000191 0.000000981 0.000004931 45 1 -0.000000079 -0.000002241 -0.000000926 46 1 0.000000011 0.000001796 0.000000240 47 1 -0.000000109 -0.000000922 -0.000000044 48 1 0.000000118 0.000003093 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000129 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= 3.32D-11 DEPred=-5.65D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00296 0.00306 0.00385 0.00621 0.00780 Eigenvalues --- 0.00901 0.01148 0.01347 0.01514 0.01543 Eigenvalues --- 0.01757 0.01844 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02232 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02331 0.02476 Eigenvalues --- 0.02514 0.02785 0.02884 0.03369 0.04056 Eigenvalues --- 0.04700 0.04911 0.05285 0.05549 0.05641 Eigenvalues --- 0.05656 0.05887 0.06005 0.06601 0.06779 Eigenvalues --- 0.07558 0.08336 0.08460 0.09315 0.12670 Eigenvalues --- 0.14736 0.15564 0.15946 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16015 Eigenvalues --- 0.16068 0.16105 0.16264 0.16733 0.17257 Eigenvalues --- 0.17800 0.19851 0.21371 0.21980 0.22314 Eigenvalues --- 0.22653 0.23152 0.23511 0.24098 0.24176 Eigenvalues --- 0.24479 0.24891 0.24943 0.25042 0.25133 Eigenvalues --- 0.25847 0.25939 0.26237 0.26681 0.27897 Eigenvalues --- 0.28691 0.29019 0.29506 0.30401 0.31680 Eigenvalues --- 0.32746 0.33415 0.34138 0.34443 0.34550 Eigenvalues --- 0.34564 0.34582 0.34828 0.35166 0.35279 Eigenvalues --- 0.35467 0.35486 0.35556 0.35632 0.35635 Eigenvalues --- 0.35716 0.35932 0.36072 0.36158 0.36420 Eigenvalues --- 0.37942 0.40108 0.41626 0.42244 0.42904 Eigenvalues --- 0.43248 0.44082 0.44847 0.45882 0.46542 Eigenvalues --- 0.46685 0.46879 0.47531 0.47559 0.47910 Eigenvalues --- 0.48273 0.49676 0.50331 0.51778 0.52814 Eigenvalues --- 0.53176 0.53941 0.56454 0.57138 0.61805 Eigenvalues --- 0.64631 0.73940 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.17400582D-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: 0.46827 0.53173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54851 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87738 A3 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 -0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00001 -0.00001 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00001 -0.00001 -0.00000 -0.79973 D7 1.32430 -0.00000 0.00001 -0.00001 -0.00000 1.32430 D8 3.02916 -0.00000 -0.00002 -0.00001 -0.00002 3.02914 D9 0.01535 -0.00000 -0.00000 0.00000 -0.00000 0.01535 D10 -1.02242 -0.00000 -0.00001 0.00001 -0.00001 -1.02242 D11 1.05206 -0.00000 -0.00001 0.00001 -0.00001 1.05205 D12 3.12377 0.00000 -0.00001 0.00000 -0.00001 3.12376 D13 1.96218 -0.00000 -0.00003 -0.00000 -0.00003 1.96215 D14 -2.24653 -0.00000 -0.00003 -0.00000 -0.00004 -2.24656 D15 -0.17482 -0.00000 -0.00003 -0.00000 -0.00004 -0.17485 D16 -0.02135 0.00000 -0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 0.00000 0.00000 -0.00000 0.00000 3.12525 D18 -3.01895 0.00000 0.00002 0.00001 0.00002 -3.01893 D19 0.12764 0.00000 0.00002 0.00001 0.00003 0.12767 D20 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 -0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00489 0.00000 0.00000 -0.00000 0.00000 -0.00488 D25 3.13114 0.00000 -0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 -0.00000 0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00000 -0.00000 -0.90657 D31 1.24125 -0.00000 0.00000 -0.00001 -0.00000 1.24125 D32 -2.99130 0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97252 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 0.00000 0.00000 -0.00000 -0.00000 1.22593 D36 1.18726 0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 -0.00000 -0.00000 0.00001 0.00000 1.29234 D40 -0.78825 0.00000 -0.00000 0.00001 0.00000 -0.78824 D41 -2.89775 -0.00000 -0.00000 0.00001 0.00000 -2.89774 D42 -2.94358 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0.00000 -0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 0.00000 0.00000 -0.00000 0.00000 -1.03489 D63 1.86289 0.00000 0.00001 -0.00002 -0.00000 1.86288 D64 -1.27583 0.00000 0.00001 -0.00002 -0.00001 -1.27584 D65 -2.26159 0.00000 0.00001 -0.00002 -0.00001 -2.26159 D66 0.88288 -0.00000 0.00001 -0.00002 -0.00001 0.88287 D67 -0.17225 0.00000 0.00001 -0.00002 -0.00001 -0.17226 D68 2.97221 -0.00000 0.00001 -0.00001 -0.00001 2.97221 D69 0.00895 -0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 -0.00000 0.00000 -0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13809 D74 0.00600 0.00000 0.00000 -0.00000 0.00000 0.00600 D75 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 -0.00000 0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 -0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95253 0.00000 0.00002 0.00002 0.00004 -2.95249 D90 0.18950 0.00000 0.00002 0.00002 0.00004 0.18954 D91 0.19914 0.00000 0.00002 0.00002 0.00004 0.19918 D92 -2.94202 0.00000 0.00002 0.00002 0.00004 -2.94198 D93 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 -0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 -0.00000 -0.00000 3.13627 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.238773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575267 2.611111 2 9 0 -3.549019 -0.892822 1.752681 3 9 0 -6.948400 -0.977042 -1.461339 4 8 0 -0.786724 0.285438 -1.240530 5 7 0 -2.176583 2.001761 0.771962 6 7 0 1.562169 -1.048761 0.241942 7 7 0 -1.970214 2.735660 -0.340499 8 7 0 -3.793253 3.475017 0.761730 9 7 0 8.674549 0.822522 -1.718251 10 6 0 -1.503634 -0.190084 -0.129149 11 6 0 -0.871355 -1.552356 0.278024 12 6 0 -1.367120 0.826950 1.029341 13 6 0 -2.977648 -0.400923 -0.488538 14 6 0 -0.777679 -2.496301 -0.923309 15 6 0 0.491060 -1.368088 0.895004 16 6 0 -3.933645 -0.747346 0.463653 17 6 0 -3.427253 -0.257165 -1.801626 18 6 0 2.658345 -0.942785 1.073574 19 6 0 -5.271762 -0.946250 0.173239 20 6 0 -4.761802 -0.448909 -2.146735 21 6 0 -3.273807 2.445884 1.406142 22 6 0 2.401163 -1.189153 2.394513 23 6 0 -5.660467 -0.789930 -1.148820 24 6 0 3.961481 -0.574992 0.488681 25 6 0 -2.963050 3.608053 -0.300666 26 6 0 5.147294 -0.667892 1.228107 27 6 0 4.015782 -0.122144 -0.835249 28 6 0 6.361368 -0.307421 0.665614 29 6 0 5.226192 0.239249 -1.407638 30 6 0 6.402990 0.149079 -0.656888 31 6 0 7.661394 0.522218 -1.245572 32 1 0 -1.530174 -1.985192 1.038819 33 1 0 -0.318860 1.128060 1.100286 34 1 0 -1.690833 0.404713 1.980781 35 1 0 -0.106671 -2.071753 -1.670561 36 1 0 -1.762965 -2.646162 -1.370748 37 1 0 -0.385883 -3.465405 -0.607129 38 1 0 -1.007189 1.226954 -1.351378 39 1 0 -2.700784 0.003004 -2.562549 40 1 0 -5.980665 -1.210164 0.947683 41 1 0 -5.109329 -0.338294 -3.166649 42 1 0 -3.640997 1.995460 2.317873 43 1 0 3.078620 -1.157024 3.234636 44 1 0 -3.084671 4.365034 -1.061724 45 1 0 5.127622 -1.037400 2.247909 46 1 0 3.095209 -0.057318 -1.403593 47 1 0 7.278739 -0.382195 1.238589 48 1 0 5.267636 0.592298 -2.431977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542647 4.240033 6.293558 0.000000 5 N 4.969728 3.350224 6.052367 2.987909 0.000000 6 N 2.561670 5.332063 8.679637 3.081413 4.854367 7 N 5.886806 4.476596 6.310529 2.866059 1.348616 8 N 7.035476 4.485493 5.892183 4.818888 2.187283 9 N 9.349406 12.822066 15.728349 9.488538 11.195483 10 C 3.804277 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127217 6.347192 2.385509 3.818291 12 C 3.566905 2.870805 6.372485 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415933 2.829038 14 C 3.956151 4.172817 6.377729 2.799783 5.006341 15 C 1.746748 4.157371 7.813504 2.987873 4.299692 16 C 5.211778 1.353031 3.584286 3.724781 3.277181 17 C 6.212554 3.612753 3.610054 2.753478 3.645584 18 C 2.536694 6.244602 9.935618 4.328060 5.669026 19 C 6.519915 2.337805 2.341775 4.861211 4.316176 20 C 7.362219 4.107718 2.351574 4.142671 4.605208 21 C 5.809621 3.367905 5.782863 4.225870 1.342880 22 C 1.716806 5.992031 10.115677 5.054758 5.811228 23 C 7.466647 3.589917 1.338451 4.991813 4.860081 24 C 3.983416 7.622751 11.090074 5.126008 6.663013 25 C 7.005411 4.981714 6.184923 4.081607 2.085482 26 C 4.705202 8.715024 12.394939 6.497351 7.808604 27 C 4.970297 8.032282 11.015269 4.836780 6.740883 28 C 6.079880 9.987001 13.495268 7.421595 8.845351 29 C 6.288641 9.395399 12.235315 6.015414 7.915692 30 C 6.759824 10.292428 13.422925 7.214653 8.892869 31 C 8.194243 11.690390 14.688105 8.451437 10.151123 32 H 2.793713 2.403874 6.051805 3.302107 4.047821 33 H 3.273666 3.865683 7.412434 2.531467 2.079011 34 H 3.199745 2.277824 6.434241 3.347907 2.061009 35 H 4.393196 4.995821 6.931914 2.490733 5.181118 36 H 4.824830 4.002499 5.448202 3.092618 5.134733 37 H 3.899072 4.710872 7.070237 3.825008 5.915945 38 H 5.158963 4.537569 6.337798 0.973316 2.544874 39 H 6.411971 4.488120 4.496153 2.343316 3.922854 40 H 6.935430 2.581013 2.606577 5.831134 4.981805 41 H 8.315985 5.190557 2.588100 4.773248 5.439625 42 H 5.661311 2.944499 5.835849 4.871682 2.129410 43 H 2.453881 6.796440 11.073650 6.086763 6.607560 44 H 7.963889 5.981767 6.604988 4.685684 3.126034 45 H 4.432967 8.691965 12.632992 6.992753 8.047754 46 H 4.894652 7.403101 10.085798 3.900446 6.063386 47 H 6.784591 10.851976 14.493273 8.464246 9.762383 48 H 7.113974 9.871694 12.354615 6.178105 8.226069 6 7 8 9 10 6 N 0.000000 7 N 5.209492 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611177 10.902718 12.985843 0.000000 10 C 3.205336 2.970244 4.412368 10.351136 0.000000 11 C 2.485347 4.469580 5.834890 10.037402 1.556069 12 C 3.566374 2.425563 3.601388 10.410783 1.547609 13 C 4.643623 3.297725 4.153467 11.780607 1.531774 14 C 2.987987 5.397706 6.898528 10.049434 2.544865 15 C 1.294501 4.942174 6.467517 8.865515 2.532862 16 C 5.508536 4.078364 4.235199 12.891537 2.562598 17 C 5.449507 3.635225 4.542459 12.150156 2.549900 18 C 1.380016 6.078989 7.825429 6.863330 4.397177 19 C 6.835045 4.971983 4.698927 14.184706 3.855128 20 C 6.786620 4.604014 4.979403 13.503172 3.841003 21 C 6.079026 2.198654 1.320684 12.456337 3.526890 22 C 2.314559 6.480230 7.924093 7.766404 4.755465 23 C 7.359869 5.167314 5.032540 14.436652 4.321898 24 C 2.458056 6.843461 8.752887 5.388561 5.513380 25 C 6.515977 1.322263 1.354851 12.049997 4.072489 26 C 3.737741 8.043855 9.864816 4.831551 6.804799 27 C 2.835345 6.651614 8.744767 4.834893 5.564814 28 C 4.874566 8.926805 10.836623 3.508616 7.905926 29 C 4.219615 7.691495 9.824802 3.511104 6.863630 30 C 5.067176 8.769324 10.818397 2.596150 7.931472 31 C 6.471570 9.924029 11.998217 1.157623 9.260211 32 H 3.327837 4.937874 5.917110 10.937141 2.141790 33 H 3.002261 2.717942 4.206452 9.429682 2.157012 34 H 3.964615 3.301471 3.915740 11.013561 2.200144 35 H 2.736641 5.324761 7.090387 9.246022 2.805020 36 H 4.026037 5.483464 6.792523 11.004282 2.764261 37 H 3.218073 6.405810 7.851968 10.085253 3.493645 38 H 3.784065 2.055600 4.157063 9.697123 1.936053 39 H 5.210005 3.597033 4.929421 11.436024 2.718803 40 H 7.577497 5.771712 5.173999 15.033772 4.716348 41 H 7.525433 5.224018 5.630769 13.908294 4.716928 42 H 6.375712 3.225888 2.152638 13.013022 3.915717 43 H 3.356719 7.309261 8.648335 7.730725 5.766028 44 H 7.252713 2.101676 2.149233 12.298767 4.911057 45 H 4.091026 8.444828 10.107060 5.636525 7.095203 46 H 2.457836 5.881276 8.038465 5.657045 4.774013 47 H 5.840959 9.887248 11.734330 3.484613 8.890315 48 H 4.855245 7.832927 10.030431 3.488476 7.194806 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865570 4.488808 17 C 3.540491 3.665219 1.395353 3.578466 4.884583 18 C 3.669232 4.397532 5.873519 4.266991 2.215828 19 C 4.443189 4.373028 2.449141 4.878716 5.823145 20 C 4.715149 4.820700 2.436212 4.643471 6.139188 21 C 4.798994 2.529501 3.432467 6.006845 5.383481 22 C 3.914182 4.486460 6.153446 4.777198 2.434962 23 C 5.054974 5.078534 2.790128 5.177275 6.507901 24 C 4.935173 5.536403 7.009763 5.305166 3.583005 25 C 5.598205 3.471375 4.013402 6.513576 6.174341 26 C 6.157035 6.686678 8.308600 6.563305 4.720354 27 C 5.212389 5.775216 7.007567 5.349920 4.119444 28 C 7.349311 7.819759 9.410527 7.634256 5.969769 29 C 6.575058 7.053795 8.279949 6.615457 5.505194 30 C 7.528947 7.979818 9.398256 7.657090 6.297704 31 C 8.912520 9.315694 10.705816 8.968459 7.718096 32 H 1.095536 2.816881 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720487 1.090097 2.898703 4.205173 3.013701 35 H 2.156734 4.157005 3.525814 1.090357 2.726638 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724733 38 H 3.224587 2.440774 2.697626 3.754803 3.745027 39 H 3.719517 3.919084 2.131040 3.554148 4.901269 40 H 5.164357 5.043936 3.425742 5.676780 6.473866 41 H 5.594653 5.741799 3.423487 5.334113 6.994417 42 H 4.941548 2.862908 3.749483 6.235365 5.514699 43 H 4.949763 5.344538 7.149272 5.826939 3.494838 44 H 6.458266 4.454276 4.801493 7.240117 7.034439 45 H 6.335090 6.866032 8.578383 6.859854 4.841220 46 H 4.560330 5.158826 6.151015 4.602019 3.712581 47 H 8.289512 8.732509 10.400808 8.605180 6.867505 48 H 7.044917 7.487041 8.529253 6.954233 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394170 4.197594 6.839890 4.125342 4.818391 22 C 6.637259 7.242004 1.368108 7.991674 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897047 7.742087 1.474970 9.246087 9.113561 25 C 4.527223 4.172323 7.361980 5.128003 4.806498 26 C 9.113405 9.103342 2.508848 10.476019 10.470325 27 C 8.079073 7.506723 2.481873 9.378416 8.881034 28 C 10.306387 10.094895 3.779219 11.661057 11.474068 29 C 9.400942 8.676622 3.761310 10.682304 10.038917 30 C 10.435766 9.905006 4.267204 11.755369 11.279620 31 C 11.788900 11.129902 5.705714 13.093355 12.493638 32 H 2.764010 3.827939 4.316423 3.978456 4.790756 33 H 4.121786 4.472365 3.626687 5.449166 5.724483 34 H 2.942639 4.214243 4.642642 4.232655 5.214970 35 H 4.577625 3.786315 4.055879 5.598619 4.952839 36 H 3.417949 2.943267 5.331434 4.193478 3.797776 37 H 4.595762 4.579253 4.296009 5.552201 5.533380 38 H 3.969426 2.874377 4.901458 5.023331 4.187867 39 H 3.352740 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323667 4.700030 7.061393 3.989049 5.211898 43 H 7.551029 8.276477 2.211950 8.896373 9.535869 44 H 5.402218 4.693563 8.106459 5.875222 5.211916 45 H 9.239819 9.497020 2.735936 10.604705 10.837893 46 H 7.305309 6.537652 2.666694 8.560538 7.901787 47 H 11.245062 11.129996 4.657203 12.608260 12.507578 48 H 9.738731 8.758997 4.631821 10.965090 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763871 8.815014 0.000000 24 C 7.894100 2.538501 9.762658 0.000000 25 C 2.088158 7.684527 5.228544 8.128350 0.000000 26 C 8.980102 3.028771 11.066724 1.400548 9.295082 27 C 8.047156 3.765219 9.704332 1.400289 7.931220 28 C 10.048167 4.410189 12.167559 2.421230 10.159203 29 C 9.221527 4.947471 10.938260 2.420435 8.924007 30 C 10.157352 5.207354 12.109943 2.792413 9.990701 31 C 11.415371 6.621861 13.386675 4.230940 11.103784 32 H 4.775941 4.234028 4.824286 5.696455 5.927204 33 H 3.249910 3.800398 6.104909 4.647125 3.886486 34 H 2.646203 4.410897 5.194186 5.927465 4.133392 35 H 6.317111 4.857267 5.723629 4.842776 6.503516 36 H 5.993554 5.800003 4.322657 6.365258 6.457592 37 H 6.880167 4.686023 5.939093 5.334310 7.534555 38 H 3.771905 5.611251 5.075612 5.596473 3.255614 39 H 4.695372 7.212737 3.374477 7.350501 4.263951 40 H 4.572084 8.505810 2.162048 9.972984 5.820618 41 H 5.659612 9.383921 2.139944 9.782487 5.328605 42 H 1.081186 6.830471 4.884119 8.231090 3.149098 43 H 7.528456 1.079716 9.783715 2.942529 8.467945 44 H 3.131976 8.537502 5.763328 8.743905 1.080287 45 H 9.133775 2.734612 11.312907 2.160692 9.671321 46 H 7.397634 4.023476 8.789965 2.144554 7.166163 47 H 10.926222 5.077213 13.163929 3.406425 11.098903 48 H 9.545846 5.889417 11.089656 3.405707 9.021167 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755052 4.909016 6.846531 6.150388 7.016362 34 H 6.962542 6.385379 8.189917 7.704154 8.516608 35 H 6.162568 4.636091 7.099726 5.818013 6.952360 36 H 7.643251 6.328614 8.696049 7.561433 8.660589 37 H 6.466082 5.532096 7.557654 6.772050 7.691279 38 H 6.936991 5.226537 7.792187 6.311399 7.520298 39 H 8.741368 6.936245 9.624968 8.014149 9.302236 40 H 11.144693 10.212326 12.378218 11.543049 12.560936 41 H 11.163370 9.420711 12.093969 10.500032 11.792791 42 H 9.247437 8.547087 10.396178 9.777052 10.636728 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916599 8.402529 10.679100 9.285052 10.390086 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339937 3.341166 0.000000 34 H 9.893802 2.573859 1.783483 0.000000 35 H 8.200739 3.061796 4.238091 4.687724 0.000000 36 H 9.943483 2.509400 4.736686 4.532747 1.778523 37 H 9.003744 2.491903 4.900987 4.835079 1.775137 38 H 8.697826 4.037875 2.548378 3.499533 3.434280 39 H 10.458429 4.277044 4.511726 4.671533 3.439431 40 H 13.925419 4.518390 6.127529 4.698700 6.488555 41 H 12.943044 5.762689 6.580693 6.223682 5.501795 42 H 11.942052 4.683711 3.643006 2.539143 6.703827 43 H 6.625250 5.171891 4.617351 5.172896 5.919778 44 H 11.413980 6.866885 4.775144 5.184955 7.118384 45 H 4.588771 6.832749 5.972473 6.974409 6.619827 46 H 4.605526 5.574607 4.396635 5.879937 3.792263 47 H 2.671226 8.955806 7.747485 9.034562 8.115543 48 H 2.672554 8.056060 6.631204 8.241839 6.046494 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791467 0.000000 39 H 3.052536 4.605681 2.415213 0.000000 40 H 5.022570 6.229377 5.996723 4.954909 0.000000 41 H 4.444059 6.216180 4.751080 2.506493 4.295010 42 H 6.219131 6.998032 4.581588 5.354661 4.198511 43 H 6.846024 5.664854 6.588528 8.267680 9.343641 44 H 7.141377 8.294931 3.774570 4.628946 6.596008 45 H 7.947515 6.666722 7.464454 9.246994 11.185459 46 H 5.505003 4.936336 4.299041 5.911037 9.446113 47 H 9.679184 8.465181 8.829150 10.685875 13.288415 48 H 7.813014 7.194254 6.398743 7.991248 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138599 0.000000 43 H 10.425415 7.478760 0.000000 44 H 5.536356 4.164859 9.324054 0.000000 45 H 11.601782 9.278568 2.277356 10.372161 0.000000 46 H 8.396533 7.964903 4.766844 7.606904 4.292403 47 H 13.148091 11.227588 4.714400 11.628753 2.464817 48 H 10.444479 10.192825 6.321584 9.266724 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620362 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953347178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3354 2828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000005 -0.000003027 -0.000001709 2 9 -0.000000004 -0.000002278 -0.000001039 3 9 0.000000148 0.000001162 -0.000001354 4 8 0.000000001 0.000001306 0.000000356 5 7 -0.000000320 -0.000001153 0.000002632 6 7 -0.000000092 -0.000000133 -0.000001081 7 7 -0.000000013 0.000000301 0.000002790 8 7 0.000000037 -0.000001260 0.000004028 9 7 0.000000012 0.000002587 0.000001537 10 6 0.000000076 -0.000000041 -0.000000156 11 6 0.000000134 -0.000000417 -0.000001658 12 6 -0.000000194 -0.000001473 0.000000896 13 6 0.000000142 0.000000371 -0.000000500 14 6 0.000000216 0.000001021 -0.000002752 15 6 0.000000062 -0.000000973 -0.000001380 16 6 -0.000000032 -0.000000848 -0.000000892 17 6 0.000000027 0.000001811 -0.000000473 18 6 -0.000000047 -0.000001077 -0.000000867 19 6 -0.000000075 -0.000000597 -0.000001313 20 6 0.000000120 0.000002098 -0.000000602 21 6 -0.000000519 -0.000001697 0.000002695 22 6 -0.000000102 -0.000002624 -0.000000920 23 6 0.000000179 0.000000903 -0.000001091 24 6 0.000000047 -0.000000281 -0.000000317 25 6 -0.000000509 0.000000179 0.000004148 26 6 0.000000157 -0.000001021 -0.000000296 27 6 0.000000074 0.000001212 0.000000088 28 6 -0.000000011 -0.000000175 -0.000000107 29 6 0.000000376 0.000001923 0.000000760 30 6 0.000000110 0.000001224 0.000000586 31 6 -0.000000330 0.000001796 0.000001303 32 1 0.000000072 -0.000001337 -0.000002238 33 1 -0.000000119 -0.000001258 0.000001373 34 1 -0.000000135 -0.000002381 0.000000519 35 1 0.000000222 0.000001876 -0.000002255 36 1 0.000000249 0.000001431 -0.000002999 37 1 0.000000267 0.000000648 -0.000003861 38 1 0.000000007 0.000001489 0.000001507 39 1 0.000000138 0.000002720 -0.000000003 40 1 0.000000045 -0.000001526 -0.000001579 41 1 0.000000203 0.000003241 -0.000000517 42 1 -0.000000186 -0.000002887 0.000002162 43 1 -0.000000071 -0.000003515 -0.000001013 44 1 -0.000000211 0.000000960 0.000004948 45 1 -0.000000088 -0.000002187 -0.000000768 46 1 0.000000029 0.000001734 0.000000191 47 1 -0.000000130 -0.000000871 0.000000091 48 1 0.000000044 0.000003046 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001448 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 0.000000106 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= -5.64D-11 DEPred=-5.24D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00339 0.00440 0.00673 0.00784 Eigenvalues --- 0.00920 0.01140 0.01378 0.01517 0.01541 Eigenvalues --- 0.01770 0.01849 0.01947 0.02098 0.02122 Eigenvalues --- 0.02151 0.02157 0.02185 0.02192 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02289 0.02337 0.02489 Eigenvalues --- 0.02519 0.02790 0.02873 0.03356 0.04059 Eigenvalues --- 0.04694 0.04899 0.05288 0.05551 0.05648 Eigenvalues --- 0.05686 0.05890 0.06089 0.06768 0.06834 Eigenvalues --- 0.07623 0.08452 0.08470 0.09326 0.12677 Eigenvalues --- 0.14739 0.15674 0.15954 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16008 0.16010 0.16021 Eigenvalues --- 0.16070 0.16105 0.16271 0.16788 0.17446 Eigenvalues --- 0.17757 0.20028 0.21299 0.21989 0.22314 Eigenvalues --- 0.22649 0.23256 0.23529 0.24100 0.24178 Eigenvalues --- 0.24407 0.24839 0.24942 0.25021 0.25133 Eigenvalues --- 0.25934 0.26053 0.26198 0.26663 0.27937 Eigenvalues --- 0.28920 0.29090 0.29488 0.30586 0.31706 Eigenvalues --- 0.32966 0.33507 0.34169 0.34449 0.34554 Eigenvalues --- 0.34555 0.34588 0.34817 0.35156 0.35282 Eigenvalues --- 0.35465 0.35486 0.35566 0.35633 0.35660 Eigenvalues --- 0.35729 0.35953 0.36075 0.36225 0.36430 Eigenvalues --- 0.38090 0.40139 0.41614 0.42247 0.42928 Eigenvalues --- 0.43258 0.44103 0.45039 0.45881 0.46687 Eigenvalues --- 0.46797 0.46917 0.47528 0.47594 0.47882 Eigenvalues --- 0.48286 0.49771 0.50392 0.52414 0.52859 Eigenvalues --- 0.53459 0.53995 0.56759 0.58475 0.61944 Eigenvalues --- 0.64713 0.78065 1.31604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.99530415D-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: 0.46050 0.53950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 -0.00000 0.00000 0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 -0.00000 0.00000 0.00000 1.87738 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 -0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.966573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575295 2.611103 2 9 0 -3.549013 -0.892828 1.752683 3 9 0 -6.948408 -0.977032 -1.461323 4 8 0 -0.786728 0.285429 -1.240539 5 7 0 -2.176572 2.001758 0.771955 6 7 0 1.562165 -1.048764 0.241940 7 7 0 -1.970198 2.735657 -0.340505 8 7 0 -3.793227 3.475031 0.761730 9 7 0 8.674541 0.822548 -1.718240 10 6 0 -1.503635 -0.190091 -0.129154 11 6 0 -0.871358 -1.552364 0.278017 12 6 0 -1.367115 0.826944 1.029334 13 6 0 -2.977651 -0.400925 -0.488538 14 6 0 -0.777682 -2.496307 -0.923318 15 6 0 0.491058 -1.368099 0.894998 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427262 -0.257162 -1.801623 18 6 0 2.658341 -0.942793 1.073573 19 6 0 -5.271763 -0.946248 0.173249 20 6 0 -4.761813 -0.448903 -2.146727 21 6 0 -3.273788 2.445892 1.406140 22 6 0 2.401160 -1.189175 2.394510 23 6 0 -5.660473 -0.789924 -1.148809 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963028 3.608058 -0.300670 26 6 0 5.147287 -0.667867 1.228117 27 6 0 4.015781 -0.122162 -0.835254 28 6 0 6.361359 -0.307389 0.665627 29 6 0 5.226190 0.239237 -1.407640 30 6 0 6.402984 0.149093 -0.656881 31 6 0 7.661387 0.522238 -1.245563 32 1 0 -1.530177 -1.985201 1.038811 33 1 0 -0.318853 1.128049 1.100278 34 1 0 -1.690829 0.404709 1.980775 35 1 0 -0.106672 -2.071758 -1.670569 36 1 0 -1.762968 -2.646165 -1.370758 37 1 0 -0.385888 -3.465412 -0.607140 38 1 0 -1.007185 1.226947 -1.351383 39 1 0 -2.700795 0.003008 -2.562549 40 1 0 -5.980663 -1.210163 0.947695 41 1 0 -5.109344 -0.338284 -3.166639 42 1 0 -3.640980 1.995472 2.317872 43 1 0 3.078616 -1.157054 3.234633 44 1 0 -3.084645 4.365040 -1.061727 45 1 0 5.127613 -1.037359 2.247925 46 1 0 3.095211 -0.057355 -1.403604 47 1 0 7.278728 -0.382143 1.238610 48 1 0 5.267636 0.592271 -2.431984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542656 4.240033 6.293558 0.000000 5 N 4.969737 3.350231 6.052367 2.987907 0.000000 6 N 2.561670 5.332054 8.679638 3.081414 4.854355 7 N 5.886815 4.476605 6.310536 2.866056 1.348616 8 N 7.035486 4.485512 5.892198 4.818888 2.187283 9 N 9.349407 12.822054 15.728352 9.488535 11.195458 10 C 3.804281 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347192 2.385509 3.818291 12 C 3.566914 2.870806 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128574 2.415933 2.829038 14 C 3.956147 4.172817 6.377736 2.799779 5.006340 15 C 1.746747 4.157364 7.813504 2.987877 4.299690 16 C 5.211774 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753478 3.645580 18 C 2.536694 6.244592 9.935618 4.328064 5.669016 19 C 6.519910 2.337806 2.341775 4.861211 4.316179 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809630 3.367921 5.782870 4.225870 1.342880 22 C 1.716806 5.992021 10.115675 5.054766 5.811228 23 C 7.466644 3.589917 1.338452 4.991812 4.860081 24 C 3.983417 7.622740 11.090075 5.126010 6.662998 25 C 7.005420 4.981728 6.184936 4.081605 2.085482 26 C 4.705203 8.715010 12.394939 6.497350 7.808578 27 C 4.970298 8.032275 11.015272 4.836784 6.740876 28 C 6.079880 9.986986 13.495268 7.421593 8.845323 29 C 6.288642 9.395392 12.235319 6.015416 7.915681 30 C 6.759825 10.292417 13.422927 7.214652 8.892848 31 C 8.194244 11.690378 14.688107 8.451434 10.151099 32 H 2.793710 2.403869 6.051802 3.302107 4.047824 33 H 3.273677 3.865683 7.412433 2.531469 2.079011 34 H 3.199754 2.277823 6.434236 3.347908 2.061009 35 H 4.393193 4.995822 6.931923 2.490729 5.181115 36 H 4.824826 4.002503 5.448211 3.092612 5.134733 37 H 3.899065 4.710871 7.070243 3.825006 5.915945 38 H 5.158970 4.537572 6.337803 0.973316 2.544870 39 H 6.411976 4.488120 4.496154 2.343316 3.922847 40 H 6.935422 2.581013 2.606578 5.831134 4.981809 41 H 8.315986 5.190557 2.588100 4.773247 5.439620 42 H 5.661321 2.944516 5.835853 4.871682 2.129410 43 H 2.453881 6.796430 11.073646 6.086773 6.607563 44 H 7.963899 5.981783 6.605005 4.685683 3.126034 45 H 4.432967 8.691950 12.632991 6.992751 8.047723 46 H 4.894654 7.403099 10.085803 3.900454 6.063391 47 H 6.784591 10.851960 14.493272 8.464242 9.762349 48 H 7.113975 9.871689 12.354620 6.178107 8.226063 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902688 12.985806 0.000000 10 C 3.205333 2.970244 4.412372 10.351130 0.000000 11 C 2.485347 4.469580 5.834895 10.037402 1.556069 12 C 3.566364 2.425563 3.601388 10.410765 1.547609 13 C 4.643622 3.297730 4.153477 11.780604 1.531774 14 C 2.987991 5.397704 6.898534 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508532 4.078372 4.235216 12.891531 2.562597 17 C 5.449510 3.635226 4.542464 12.150158 2.549900 18 C 1.380016 6.078979 7.825417 6.863330 4.397176 19 C 6.835043 4.971991 4.698946 14.184702 3.855128 20 C 6.786623 4.604016 4.979411 13.503177 3.841003 21 C 6.079016 2.198654 1.320684 12.456306 3.526893 22 C 2.314559 6.480230 7.924091 7.766405 4.755467 23 C 7.359870 5.167320 5.032554 14.436652 4.321897 24 C 2.458056 6.843444 8.752867 5.388561 5.513376 25 C 6.515964 1.322264 1.354851 12.049962 4.072491 26 C 3.737743 8.043827 9.864781 4.831550 6.804793 27 C 2.835343 6.651606 8.744756 4.834892 5.564813 28 C 4.874567 8.926773 10.836584 3.508616 7.905919 29 C 4.219613 7.691482 9.824785 3.511104 6.863628 30 C 5.067175 8.769299 10.818366 2.596150 7.931467 31 C 6.471570 9.924001 11.998183 1.157623 9.260205 32 H 3.327837 4.937877 5.917119 10.937141 2.141790 33 H 3.002247 2.717941 4.206449 9.429661 2.157012 34 H 3.964606 3.301471 3.915741 11.013545 2.200143 35 H 2.736645 5.324757 7.090390 9.246025 2.805019 36 H 4.026040 5.483464 6.792533 11.004286 2.764260 37 H 3.218079 6.405809 7.851975 10.085262 3.493645 38 H 3.784059 2.055596 4.157061 9.697110 1.936053 39 H 5.210011 3.597029 4.929420 11.436030 2.718803 40 H 7.577493 5.771722 5.174021 15.033766 4.716347 41 H 7.525438 5.224019 5.630774 13.908302 4.716928 42 H 6.375703 3.225888 2.152638 13.012993 3.915721 43 H 3.356720 7.309265 8.648335 7.730727 5.766031 44 H 7.252701 2.101676 2.149233 12.298728 4.911060 45 H 4.091030 8.444794 10.107019 5.636525 7.095197 46 H 2.457831 5.881281 8.038470 5.657044 4.774015 47 H 5.840960 9.887210 11.734282 3.484614 8.890306 48 H 4.855242 7.832920 10.030421 3.488475 7.194805 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865573 4.488805 17 C 3.540493 3.665217 1.395354 3.578472 4.884586 18 C 3.669232 4.397524 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878720 5.823142 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798998 2.529502 3.432472 6.006850 5.383480 22 C 3.914182 4.486461 6.153446 4.777197 2.434962 23 C 5.054974 5.078532 2.790128 5.177281 6.507900 24 C 4.935173 5.536390 7.009761 5.305169 3.583005 25 C 5.598207 3.471376 4.013410 6.513578 6.174340 26 C 6.157037 6.686658 8.308596 6.563316 4.720356 27 C 5.212387 5.775211 7.007568 5.349916 4.119443 28 C 7.349313 7.819738 9.410523 7.634265 5.969770 29 C 6.575056 7.053787 8.279949 6.615455 5.505193 30 C 7.528947 7.979802 9.398254 7.657094 6.297704 31 C 8.912519 9.315677 10.705813 8.968463 7.718095 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176292 2.632271 34 H 2.720488 1.090097 2.898700 4.205174 3.013700 35 H 2.156734 4.157002 3.525819 1.090357 2.726638 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754801 3.745027 39 H 3.719521 3.919081 2.131040 3.554155 4.901275 40 H 5.164355 5.043936 3.425742 5.676783 6.473862 41 H 5.594655 5.741796 3.423487 5.334121 6.994420 42 H 4.941554 2.862909 3.749488 6.235372 5.514700 43 H 4.949762 5.344541 7.149273 5.826937 3.494838 44 H 6.458268 4.454276 4.801502 7.240119 7.034437 45 H 6.335094 6.866009 8.578378 6.859870 4.841223 46 H 4.560326 5.158830 6.151019 4.602006 3.712578 47 H 8.289514 8.732484 10.400802 8.605193 6.867506 48 H 7.044913 7.487036 8.529254 6.954225 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623025 6.765456 0.000000 19 C 1.383641 2.788754 7.981049 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394181 4.197594 6.839879 4.125353 4.818393 22 C 6.637254 7.242008 1.368109 7.991668 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742091 1.474970 9.246083 9.113565 25 C 4.527235 4.172326 7.361968 5.128018 4.806505 26 C 9.113398 9.103345 2.508848 10.476013 10.470328 27 C 8.079071 7.506729 2.481874 9.378415 8.881040 28 C 10.306379 10.094897 3.779219 11.661051 11.474071 29 C 9.400939 8.676627 3.761310 10.682303 10.038923 30 C 10.435760 9.905009 4.267205 11.755365 11.279624 31 C 11.788894 11.129905 5.705714 13.093351 12.493642 32 H 2.764007 3.827939 4.316423 3.978453 4.790755 33 H 4.121785 4.472364 3.626677 5.449166 5.724483 34 H 2.942636 4.214239 4.642634 4.232650 5.214966 35 H 4.577629 3.786324 4.055881 5.598625 4.952849 36 H 3.417955 2.943272 5.331436 4.193485 3.797783 37 H 4.595764 4.579258 4.296013 5.552204 5.533387 38 H 3.969429 2.874381 4.901455 5.023336 4.187872 39 H 3.352741 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323677 4.700030 7.061383 3.989058 5.211898 43 H 7.551024 8.276481 2.211950 8.896367 9.535871 44 H 5.402232 4.693569 8.106447 5.875240 5.211925 45 H 9.239810 9.497022 2.735937 10.604698 10.837896 46 H 7.305310 6.537659 2.666695 8.560541 7.901795 47 H 11.245052 11.129997 4.657203 12.608252 12.507580 48 H 9.738730 8.759003 4.631821 10.965091 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811433 0.000000 23 C 4.763877 8.815012 0.000000 24 C 7.894082 2.538501 9.762658 0.000000 25 C 2.088158 7.684526 5.228556 8.128330 0.000000 26 C 8.980072 3.028770 11.066722 1.400548 9.295048 27 C 8.047147 3.765221 9.704335 1.400289 7.931210 28 C 10.048133 4.410188 12.167557 2.421230 10.159165 29 C 9.221513 4.947473 10.938262 2.420435 8.923991 30 C 10.157326 5.207355 12.109944 2.792413 9.990671 31 C 11.415342 6.621862 13.386675 4.230940 11.103751 32 H 4.775949 4.234027 4.824283 5.696455 5.927210 33 H 3.249908 3.800399 6.104908 4.647109 3.886484 34 H 2.646204 4.410897 5.194181 5.927454 4.133392 35 H 6.317113 4.857267 5.723638 4.842779 6.503515 36 H 5.993562 5.800002 4.322666 6.365261 6.457596 37 H 6.880172 4.686021 5.939098 5.334317 7.534557 38 H 3.771902 5.611254 5.075617 5.596466 3.255612 39 H 4.695369 7.212744 3.374477 7.350508 4.263948 40 H 4.572097 8.505802 2.162048 9.972977 5.820635 41 H 5.659611 9.383925 2.139944 9.782494 5.328609 42 H 1.081186 6.830469 4.884123 8.231073 3.149097 43 H 7.528456 1.079716 9.783712 2.942531 8.467947 44 H 3.131976 8.537501 5.763344 8.743884 1.080287 45 H 9.133739 2.734608 11.312905 2.160692 9.671282 46 H 7.397639 4.023480 8.789970 2.144554 7.166169 47 H 10.926181 5.077211 13.163926 3.406425 11.098857 48 H 9.545838 5.889420 11.089660 3.405707 9.021158 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808798 6.143345 8.076550 7.522083 8.388422 33 H 5.755028 4.909009 6.846505 6.150377 7.016343 34 H 6.962523 6.385374 8.189898 7.704147 8.516594 35 H 6.162579 4.636086 7.099735 5.818011 6.952364 36 H 7.643261 6.328610 8.696058 7.561431 8.660593 37 H 6.466100 5.532092 7.557671 6.772048 7.691287 38 H 6.936978 5.226536 7.792173 6.311395 7.520287 39 H 8.741373 6.936253 9.624973 8.014157 9.302242 40 H 11.144684 10.212323 12.378209 11.543046 12.560929 41 H 11.163377 9.420720 12.093975 10.500041 11.792799 42 H 9.247409 8.547079 10.396147 9.777039 10.636705 43 H 2.923150 4.302704 4.254189 5.302113 5.282171 44 H 9.916564 8.402519 10.679060 9.285035 10.390054 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339917 3.341168 0.000000 34 H 9.893786 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238086 4.687724 0.000000 36 H 9.943486 2.509401 4.736684 4.532749 1.778523 37 H 9.003753 2.491903 4.900984 4.835081 1.775137 38 H 8.697813 4.037875 2.548376 3.499531 3.434277 39 H 10.458435 4.277045 4.511725 4.671530 3.439441 40 H 13.925412 4.518385 6.127528 4.698696 6.488560 41 H 12.943052 5.762689 6.580692 6.223677 5.501807 42 H 11.942026 4.683721 3.643005 2.539144 6.703831 43 H 6.625252 5.171889 4.617355 5.172898 5.919776 44 H 11.413944 6.866891 4.775142 5.184956 7.118383 45 H 4.588770 6.832754 5.972443 6.974387 6.619843 46 H 4.605526 5.574603 4.396640 5.879940 3.792248 47 H 2.671226 8.955809 7.747454 9.034538 8.115556 48 H 2.672554 8.056056 6.631198 8.241835 6.046486 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791465 0.000000 39 H 3.052540 4.605687 2.415215 0.000000 40 H 5.022577 6.229379 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506494 4.295011 42 H 6.219141 6.998041 4.581586 5.354659 4.198523 43 H 6.846022 5.664850 6.588534 8.267688 9.343631 44 H 7.141382 8.294933 3.774569 4.628946 6.596028 45 H 7.947530 6.666748 7.464439 9.246999 11.185448 46 H 5.504991 4.936320 4.299048 5.911048 9.446113 47 H 9.679197 8.465203 8.829133 10.685880 13.288404 48 H 7.813006 7.194246 6.398742 7.991256 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138597 0.000000 43 H 10.425419 7.478760 0.000000 44 H 5.536364 4.164859 9.324056 0.000000 45 H 11.601788 9.278533 2.277347 10.372121 0.000000 46 H 8.396543 7.964907 4.766850 7.606910 4.292404 47 H 13.148097 11.227550 4.714396 11.628705 2.464816 48 H 10.444489 10.192818 6.321589 9.266714 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952699817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1757. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000085 -0.000002886 -0.000001558 2 9 -0.000000062 -0.000002249 -0.000001132 3 9 0.000000168 0.000001177 -0.000001354 4 8 0.000000067 0.000001363 0.000000499 5 7 0.000000127 -0.000000712 0.000002437 6 7 0.000000202 -0.000000103 -0.000001143 7 7 -0.000000524 0.000000159 0.000003151 8 7 -0.000000655 -0.000001380 0.000003786 9 7 0.000000177 0.000002610 0.000001463 10 6 -0.000000088 0.000000028 -0.000000291 11 6 0.000000071 -0.000000446 -0.000001724 12 6 -0.000000239 -0.000001279 0.000001035 13 6 0.000000090 0.000000286 -0.000000439 14 6 0.000000248 0.000001032 -0.000002794 15 6 -0.000000236 -0.000001132 -0.000001352 16 6 -0.000000034 -0.000000903 -0.000001084 17 6 0.000000165 0.000001796 -0.000000177 18 6 0.000000176 -0.000001073 -0.000000696 19 6 0.000000236 -0.000000563 -0.000001080 20 6 0.000000163 0.000002103 -0.000000633 21 6 -0.000000318 -0.000001992 0.000002902 22 6 -0.000000114 -0.000002545 -0.000001251 23 6 -0.000000036 0.000000866 -0.000001207 24 6 -0.000000077 -0.000000306 -0.000000378 25 6 0.000000280 0.000000343 0.000003984 26 6 -0.000000235 -0.000001119 -0.000000298 27 6 0.000000054 0.000001148 0.000000381 28 6 0.000000204 -0.000000314 0.000000048 29 6 -0.000000005 0.000002031 0.000000602 30 6 0.000000028 0.000001172 0.000000678 31 6 -0.000000118 0.000001882 0.000001214 32 1 0.000000109 -0.000001314 -0.000002282 33 1 -0.000000205 -0.000001333 0.000001379 34 1 -0.000000075 -0.000002389 0.000000468 35 1 0.000000191 0.000001848 -0.000002225 36 1 0.000000249 0.000001443 -0.000003000 37 1 0.000000266 0.000000617 -0.000003840 38 1 -0.000000006 0.000001420 0.000001430 39 1 0.000000097 0.000002700 -0.000000041 40 1 -0.000000027 -0.000001524 -0.000001629 41 1 0.000000167 0.000003238 -0.000000549 42 1 -0.000000221 -0.000002979 0.000002261 43 1 -0.000000158 -0.000003525 -0.000001060 44 1 -0.000000255 0.000000989 0.000004903 45 1 -0.000000056 -0.000002223 -0.000000844 46 1 0.000000072 0.000001834 0.000000265 47 1 -0.000000056 -0.000000934 0.000000040 48 1 0.000000107 0.000003137 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001452 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 0.000000063 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 DE= 5.14D-11 DEPred=-3.97D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00258 0.00305 0.00389 0.00620 0.00738 Eigenvalues --- 0.00875 0.01149 0.01286 0.01511 0.01544 Eigenvalues --- 0.01716 0.01836 0.01944 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02184 0.02190 0.02199 Eigenvalues --- 0.02210 0.02214 0.02232 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02326 0.02471 Eigenvalues --- 0.02516 0.02757 0.02861 0.03363 0.04055 Eigenvalues --- 0.04700 0.04906 0.05279 0.05537 0.05648 Eigenvalues --- 0.05669 0.05892 0.06055 0.06475 0.06696 Eigenvalues --- 0.07584 0.08268 0.08446 0.09310 0.12664 Eigenvalues --- 0.14737 0.15546 0.15951 0.15999 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16010 0.16018 Eigenvalues --- 0.16065 0.16105 0.16261 0.16769 0.17327 Eigenvalues --- 0.17790 0.19885 0.21338 0.21982 0.22290 Eigenvalues --- 0.22638 0.23110 0.23495 0.24095 0.24149 Eigenvalues --- 0.24493 0.24874 0.24946 0.25037 0.25122 Eigenvalues --- 0.25854 0.25952 0.26237 0.26717 0.27898 Eigenvalues --- 0.28698 0.28876 0.29473 0.30349 0.31697 Eigenvalues --- 0.32738 0.33455 0.34138 0.34451 0.34552 Eigenvalues --- 0.34562 0.34585 0.34851 0.35193 0.35281 Eigenvalues --- 0.35468 0.35486 0.35562 0.35634 0.35644 Eigenvalues --- 0.35717 0.35935 0.36101 0.36158 0.36471 Eigenvalues --- 0.38023 0.40085 0.41697 0.42270 0.42909 Eigenvalues --- 0.43274 0.44031 0.44823 0.45882 0.46605 Eigenvalues --- 0.46688 0.46867 0.47534 0.47558 0.47939 Eigenvalues --- 0.48264 0.49621 0.50225 0.51907 0.52832 Eigenvalues --- 0.53229 0.53942 0.56539 0.57420 0.61826 Eigenvalues --- 0.64648 0.77572 1.31342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.42705815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64171 0.35829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 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=-8.250895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575290 2.611105 2 9 0 -3.549013 -0.892827 1.752683 3 9 0 -6.948408 -0.977031 -1.461324 4 8 0 -0.786726 0.285429 -1.240537 5 7 0 -2.176572 2.001759 0.771956 6 7 0 1.562166 -1.048764 0.241940 7 7 0 -1.970198 2.735658 -0.340505 8 7 0 -3.793233 3.475025 0.761725 9 7 0 8.674541 0.822546 -1.718241 10 6 0 -1.503634 -0.190091 -0.129153 11 6 0 -0.871358 -1.552364 0.278018 12 6 0 -1.367115 0.826944 1.029335 13 6 0 -2.977650 -0.400925 -0.488537 14 6 0 -0.777682 -2.496307 -0.923316 15 6 0 0.491058 -1.368098 0.895000 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427260 -0.257162 -1.801623 18 6 0 2.658342 -0.942792 1.073573 19 6 0 -5.271763 -0.946247 0.173248 20 6 0 -4.761811 -0.448903 -2.146727 21 6 0 -3.273793 2.445888 1.406136 22 6 0 2.401161 -1.189172 2.394510 23 6 0 -5.660472 -0.789923 -1.148809 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963029 3.608057 -0.300671 26 6 0 5.147288 -0.667873 1.228115 27 6 0 4.015780 -0.122156 -0.835252 28 6 0 6.361360 -0.307395 0.665624 29 6 0 5.226189 0.239243 -1.407638 30 6 0 6.402985 0.149092 -0.656882 31 6 0 7.661387 0.522237 -1.245564 32 1 0 -1.530177 -1.985200 1.038813 33 1 0 -0.318853 1.128050 1.100279 34 1 0 -1.690828 0.404710 1.980776 35 1 0 -0.106672 -2.071760 -1.670566 36 1 0 -1.762968 -2.646165 -1.370756 37 1 0 -0.385889 -3.465412 -0.607137 38 1 0 -1.007184 1.226947 -1.351382 39 1 0 -2.700793 0.003007 -2.562548 40 1 0 -5.980663 -1.210162 0.947694 41 1 0 -5.109342 -0.338284 -3.166639 42 1 0 -3.640985 1.995467 2.317867 43 1 0 3.078617 -1.157050 3.234634 44 1 0 -3.084646 4.365039 -1.061728 45 1 0 5.127615 -1.037370 2.247920 46 1 0 3.095209 -0.057344 -1.403600 47 1 0 7.278730 -0.382155 1.238605 48 1 0 5.267634 0.592281 -2.431981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542654 4.240033 6.293558 0.000000 5 N 4.969735 3.350231 6.052367 2.987907 0.000000 6 N 2.561670 5.332055 8.679638 3.081413 4.854356 7 N 5.886812 4.476605 6.310536 2.866057 1.348616 8 N 7.035484 4.485508 5.892188 4.818886 2.187283 9 N 9.349407 12.822055 15.728350 9.488534 11.195459 10 C 3.804280 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566912 2.870806 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128574 2.415933 2.829039 14 C 3.956148 4.172816 6.377735 2.799780 5.006340 15 C 1.746747 4.157365 7.813504 2.987876 4.299690 16 C 5.211774 1.353031 3.584286 3.724781 3.277185 17 C 6.212556 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244593 9.935618 4.328062 5.669017 19 C 6.519910 2.337806 2.341775 4.861211 4.316179 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809628 3.367917 5.782863 4.225868 1.342880 22 C 1.716806 5.992022 10.115675 5.054764 5.811227 23 C 7.466644 3.589917 1.338452 4.991812 4.860081 24 C 3.983417 7.622742 11.090074 5.126008 6.662998 25 C 7.005417 4.981727 6.184933 4.081605 2.085482 26 C 4.705203 8.715012 12.394939 6.497350 7.808582 27 C 4.970298 8.032275 11.015271 4.836781 6.740873 28 C 6.079881 9.986988 13.495267 7.421592 8.845326 29 C 6.288641 9.395392 12.235318 6.015414 7.915679 30 C 6.759824 10.292418 13.422926 7.214651 8.892848 31 C 8.194243 11.690379 14.688106 8.451433 10.151100 32 H 2.793711 2.403870 6.051803 3.302107 4.047824 33 H 3.273674 3.865684 7.412433 2.531469 2.079011 34 H 3.199751 2.277824 6.434237 3.347908 2.061009 35 H 4.393193 4.995822 6.931923 2.490730 5.181116 36 H 4.824827 4.002502 5.448210 3.092612 5.134733 37 H 3.899067 4.710870 7.070242 3.825006 5.915945 38 H 5.158967 4.537572 6.337803 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922848 40 H 6.935423 2.581013 2.606578 5.831134 4.981809 41 H 8.315986 5.190557 2.588100 4.773248 5.439621 42 H 5.661319 2.944510 5.835844 4.871680 2.129410 43 H 2.453881 6.796431 11.073647 6.086771 6.607562 44 H 7.963896 5.981781 6.605002 4.685683 3.126034 45 H 4.432967 8.691952 12.632991 6.992751 8.047729 46 H 4.894654 7.403098 10.085802 3.900450 6.063385 47 H 6.784591 10.851962 14.493272 8.464242 9.762354 48 H 7.113975 9.871688 12.354618 6.178105 8.226060 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902689 12.985810 0.000000 10 C 3.205333 2.970245 4.412369 10.351130 0.000000 11 C 2.485347 4.469580 5.834892 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410766 1.547609 13 C 4.643621 3.297730 4.153471 11.780603 1.531774 14 C 2.987991 5.397705 6.898530 10.049438 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508533 4.078373 4.235209 12.891531 2.562597 17 C 5.449510 3.635226 4.542457 12.150157 2.549900 18 C 1.380016 6.078979 7.825418 6.863330 4.397175 19 C 6.835043 4.971991 4.698937 14.184702 3.855128 20 C 6.786623 4.604016 4.979402 13.503175 3.841003 21 C 6.079016 2.198654 1.320684 12.456310 3.526891 22 C 2.314559 6.480229 7.924092 7.766404 4.755467 23 C 7.359869 5.167320 5.032545 14.436652 4.321897 24 C 2.458056 6.843444 8.752869 5.388561 5.513376 25 C 6.515965 1.322264 1.354851 12.049963 4.072491 26 C 3.737743 8.043830 9.864788 4.831550 6.804794 27 C 2.835343 6.651602 8.744755 4.834892 5.564812 28 C 4.874567 8.926776 10.836591 3.508616 7.905920 29 C 4.219613 7.691479 9.824785 3.511104 6.863627 30 C 5.067176 8.769299 10.818370 2.596150 7.931467 31 C 6.471570 9.924001 11.998187 1.157623 9.260205 32 H 3.327837 4.937877 5.917116 10.937141 2.141790 33 H 3.002248 2.717940 4.206451 9.429662 2.157012 34 H 3.964607 3.301471 3.915741 11.013546 2.200144 35 H 2.736644 5.324759 7.090388 9.246025 2.805020 36 H 4.026040 5.483464 6.792527 11.004286 2.764260 37 H 3.218080 6.405809 7.851971 10.085263 3.493645 38 H 3.784058 2.055597 4.157060 9.697109 1.936053 39 H 5.210009 3.597030 4.929414 11.436028 2.718803 40 H 7.577493 5.771722 5.174013 15.033766 4.716347 41 H 7.525437 5.224019 5.630765 13.908300 4.716928 42 H 6.375704 3.225888 2.152638 13.012998 3.915717 43 H 3.356719 7.309263 8.648336 7.730727 5.766030 44 H 7.252701 2.101676 2.149233 12.298729 4.911059 45 H 4.091029 8.444799 10.107028 5.636525 7.095198 46 H 2.457833 5.881274 8.038464 5.657044 4.774013 47 H 5.840960 9.887214 11.734292 3.484613 8.890308 48 H 4.855243 7.832915 10.030418 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488806 17 C 3.540493 3.665217 1.395353 3.578472 4.884585 18 C 3.669232 4.397525 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878720 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798996 2.529502 3.432468 6.006847 5.383480 22 C 3.914182 4.486460 6.153446 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177281 6.507900 24 C 4.935173 5.536391 7.009761 5.305169 3.583005 25 C 5.598206 3.471375 4.013409 6.513578 6.174340 26 C 6.157037 6.686661 8.308596 6.563314 4.720356 27 C 5.212387 5.775209 7.007567 5.349919 4.119443 28 C 7.349312 7.819740 9.410523 7.634264 5.969770 29 C 6.575056 7.053785 8.279948 6.615457 5.505193 30 C 7.528947 7.979803 9.398253 7.657094 6.297704 31 C 8.912519 9.315678 10.705813 8.968463 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898701 4.205174 3.013700 35 H 2.156734 4.157003 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754801 3.745026 39 H 3.719521 3.919082 2.131040 3.554154 4.901274 40 H 5.164356 5.043936 3.425742 5.676783 6.473862 41 H 5.594655 5.741796 3.423487 5.334121 6.994420 42 H 4.941551 2.862909 3.749482 6.235368 5.514699 43 H 4.949763 5.344540 7.149273 5.826937 3.494838 44 H 6.458267 4.454276 4.801501 7.240118 7.034437 45 H 6.335093 6.866013 8.578379 6.859867 4.841223 46 H 4.560327 5.158825 6.151017 4.602010 3.712579 47 H 8.289514 8.732488 10.400803 8.605191 6.867506 48 H 7.044914 7.487033 8.529252 6.954228 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394176 4.197589 6.839881 4.125346 4.818387 22 C 6.637255 7.242007 1.368109 7.991669 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742090 1.474970 9.246083 9.113564 25 C 4.527234 4.172325 7.361968 5.128016 4.806502 26 C 9.113399 9.103344 2.508848 10.476014 10.470327 27 C 8.079070 7.506727 2.481874 9.378415 8.881038 28 C 10.306380 10.094896 3.779219 11.661052 11.474070 29 C 9.400938 8.676625 3.761310 10.682302 10.038921 30 C 10.435760 9.905008 4.267205 11.755365 11.279623 31 C 11.788894 11.129904 5.705714 13.093351 12.493641 32 H 2.764007 3.827939 4.316423 3.978454 4.790756 33 H 4.121785 4.472364 3.626677 5.449166 5.724483 34 H 2.942637 4.214240 4.642635 4.232652 5.214967 35 H 4.577629 3.786323 4.055881 5.598625 4.952849 36 H 3.417954 2.943271 5.331436 4.193484 3.797782 37 H 4.595763 4.579258 4.296014 5.552203 5.533386 38 H 3.969430 2.874381 4.901454 5.023336 4.187872 39 H 3.352741 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323670 4.700023 7.061385 3.989049 5.211890 43 H 7.551025 8.276480 2.211950 8.896368 9.535871 44 H 5.402231 4.693567 8.106447 5.875237 5.211923 45 H 9.239812 9.497022 2.735937 10.604699 10.837895 46 H 7.305308 6.537657 2.666694 8.560539 7.901793 47 H 11.245054 11.129997 4.657203 12.608254 12.507580 48 H 9.738729 8.759001 4.631821 10.965089 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811434 0.000000 23 C 4.763870 8.815012 0.000000 24 C 7.894085 2.538501 9.762658 0.000000 25 C 2.088158 7.684526 5.228554 8.128331 0.000000 26 C 8.980078 3.028770 11.066722 1.400548 9.295053 27 C 8.047145 3.765220 9.704334 1.400289 7.931207 28 C 10.048139 4.410188 12.167557 2.421230 10.159170 29 C 9.221513 4.947473 10.938261 2.420435 8.923989 30 C 10.157329 5.207354 12.109943 2.792413 9.990672 31 C 11.415345 6.621861 13.386674 4.230940 11.103753 32 H 4.775946 4.234027 4.824284 5.696455 5.927209 33 H 3.249910 3.800398 6.104909 4.647110 3.886484 34 H 2.646204 4.410896 5.194182 5.927455 4.133392 35 H 6.317111 4.857266 5.723638 4.842779 6.503515 36 H 5.993557 5.800003 4.322665 6.365261 6.457594 37 H 6.880169 4.686022 5.939097 5.334318 7.534556 38 H 3.771901 5.611252 5.075617 5.596465 3.255612 39 H 4.695365 7.212743 3.374477 7.350506 4.263947 40 H 4.572091 8.505803 2.162048 9.972978 5.820633 41 H 5.659605 9.383925 2.139944 9.782493 5.328606 42 H 1.081186 6.830471 4.884114 8.231076 3.149097 43 H 7.528458 1.079716 9.783713 2.942530 8.467946 44 H 3.131976 8.537500 5.763341 8.743885 1.080287 45 H 9.133747 2.734609 11.312905 2.160692 9.671289 46 H 7.397633 4.023479 8.789969 2.144554 7.166162 47 H 10.926190 5.077211 13.163927 3.406425 11.098864 48 H 9.545836 5.889419 11.089658 3.405707 9.021153 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143345 8.076550 7.522084 8.388422 33 H 5.755031 4.909006 6.846509 6.150376 7.016343 34 H 6.962526 6.385373 8.189900 7.704145 8.516595 35 H 6.162576 4.636088 7.099733 5.818012 6.952364 36 H 7.643259 6.328611 8.696057 7.561432 8.660592 37 H 6.466098 5.532096 7.557669 6.772052 7.691288 38 H 6.936979 5.226532 7.792173 6.311392 7.520286 39 H 8.741372 6.936251 9.624972 8.014155 9.302240 40 H 11.144685 10.212323 12.378210 11.543045 12.560930 41 H 11.163375 9.420718 12.093974 10.500039 11.792798 42 H 9.247416 8.547079 10.396153 9.777039 10.636709 43 H 2.923151 4.302703 4.254189 5.302112 5.282170 44 H 9.916568 8.402515 10.679064 9.285032 10.390055 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339917 3.341168 0.000000 34 H 9.893787 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238087 4.687724 0.000000 36 H 9.943486 2.509401 4.736684 4.532749 1.778523 37 H 9.003754 2.491902 4.900985 4.835081 1.775137 38 H 8.697812 4.037875 2.548376 3.499531 3.434278 39 H 10.458433 4.277045 4.511725 4.671530 3.439441 40 H 13.925413 4.518386 6.127528 4.698697 6.488560 41 H 12.943050 5.762689 6.580692 6.223678 5.501807 42 H 11.942030 4.683717 3.643007 2.539144 6.703828 43 H 6.625251 5.171889 4.617354 5.172897 5.919776 44 H 11.413945 6.866890 4.775142 5.184956 7.118384 45 H 4.588770 6.832753 5.972449 6.974391 6.619838 46 H 4.605526 5.574604 4.396634 5.879937 3.792253 47 H 2.671226 8.955808 7.747459 9.034542 8.115553 48 H 2.672553 8.056057 6.631195 8.241833 6.046489 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052539 4.605686 2.415215 0.000000 40 H 5.022576 6.229378 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219135 6.998036 4.581585 5.354653 4.198514 43 H 6.846023 5.664852 6.588532 8.267686 9.343633 44 H 7.141380 8.294932 3.774569 4.628944 6.596026 45 H 7.947527 6.666744 7.464440 9.246998 11.185450 46 H 5.504994 4.936327 4.299042 5.911045 9.446112 47 H 9.679195 8.465201 8.829134 10.685878 13.288406 48 H 7.813008 7.194251 6.398737 7.991254 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138589 0.000000 43 H 10.425418 7.478762 0.000000 44 H 5.536361 4.164859 9.324055 0.000000 45 H 11.601787 9.278543 2.277349 10.372127 0.000000 46 H 8.396541 7.964903 4.766848 7.606902 4.292404 47 H 13.148096 11.227559 4.714397 11.628712 2.464816 48 H 10.444487 10.192816 6.321588 9.266708 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954837799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1664 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000141 -0.000003120 -0.000001611 2 9 -0.000000054 -0.000002265 -0.000001154 3 9 0.000000090 0.000001161 -0.000001377 4 8 0.000000016 0.000001453 0.000000450 5 7 -0.000000124 -0.000000870 0.000002076 6 7 0.000000213 -0.000000167 -0.000001117 7 7 -0.000000329 0.000000319 0.000003538 8 7 -0.000000451 -0.000000885 0.000004085 9 7 0.000000137 0.000002618 0.000001487 10 6 -0.000000107 0.000000054 -0.000000220 11 6 0.000000045 -0.000000398 -0.000001721 12 6 -0.000000256 -0.000001227 0.000001013 13 6 -0.000000028 0.000000263 -0.000000431 14 6 0.000000239 0.000001008 -0.000002762 15 6 -0.000000240 -0.000000950 -0.000001349 16 6 0.000000104 -0.000000812 -0.000001126 17 6 0.000000225 0.000001788 -0.000000132 18 6 0.000000200 -0.000001125 -0.000000632 19 6 0.000000181 -0.000000579 -0.000001111 20 6 0.000000196 0.000002116 -0.000000694 21 6 -0.000000108 -0.000002177 0.000002907 22 6 -0.000000133 -0.000002434 -0.000001252 23 6 0.000000031 0.000000863 -0.000001112 24 6 -0.000000105 -0.000000309 -0.000000402 25 6 0.000000023 -0.000000142 0.000003571 26 6 -0.000000192 -0.000001074 -0.000000328 27 6 0.000000086 0.000001133 0.000000350 28 6 0.000000147 -0.000000233 0.000000001 29 6 0.000000072 0.000001957 0.000000658 30 6 0.000000058 0.000001202 0.000000638 31 6 -0.000000196 0.000001832 0.000001246 32 1 0.000000104 -0.000001333 -0.000002258 33 1 -0.000000218 -0.000001336 0.000001389 34 1 -0.000000090 -0.000002390 0.000000464 35 1 0.000000211 0.000001865 -0.000002247 36 1 0.000000264 0.000001433 -0.000002995 37 1 0.000000272 0.000000624 -0.000003850 38 1 0.000000016 0.000001368 0.000001443 39 1 0.000000076 0.000002706 -0.000000035 40 1 -0.000000017 -0.000001528 -0.000001610 41 1 0.000000163 0.000003240 -0.000000559 42 1 -0.000000269 -0.000002952 0.000002274 43 1 -0.000000161 -0.000003513 -0.000001065 44 1 -0.000000283 0.000001028 0.000004933 45 1 -0.000000051 -0.000002196 -0.000000800 46 1 0.000000086 0.000001787 0.000000233 47 1 -0.000000078 -0.000000903 0.000000070 48 1 0.000000095 0.000003099 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001450 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 0.000000069 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= 3.18D-12 DEPred=-8.25D-12 R=-3.86D-01 Trust test=-3.86D-01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00322 0.00405 0.00647 0.00781 Eigenvalues --- 0.00914 0.01146 0.01357 0.01516 0.01534 Eigenvalues --- 0.01762 0.01843 0.01946 0.02098 0.02122 Eigenvalues --- 0.02150 0.02158 0.02185 0.02191 0.02201 Eigenvalues --- 0.02210 0.02215 0.02232 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02328 0.02487 Eigenvalues --- 0.02514 0.02783 0.02869 0.03414 0.04051 Eigenvalues --- 0.04705 0.04896 0.05277 0.05540 0.05648 Eigenvalues --- 0.05667 0.05894 0.06052 0.06671 0.06827 Eigenvalues --- 0.07605 0.08331 0.08437 0.09318 0.12677 Eigenvalues --- 0.14682 0.15638 0.15960 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16009 0.16015 0.16017 Eigenvalues --- 0.16070 0.16105 0.16261 0.16771 0.17385 Eigenvalues --- 0.17792 0.19919 0.21291 0.21971 0.22294 Eigenvalues --- 0.22625 0.23245 0.23518 0.24097 0.24172 Eigenvalues --- 0.24486 0.24829 0.24946 0.25023 0.25127 Eigenvalues --- 0.25869 0.25965 0.26192 0.26697 0.27930 Eigenvalues --- 0.28823 0.29073 0.29478 0.30423 0.31696 Eigenvalues --- 0.32814 0.33469 0.34151 0.34457 0.34555 Eigenvalues --- 0.34557 0.34588 0.34832 0.35186 0.35315 Eigenvalues --- 0.35470 0.35488 0.35562 0.35626 0.35640 Eigenvalues --- 0.35715 0.35935 0.36109 0.36181 0.36449 Eigenvalues --- 0.38089 0.40097 0.41718 0.42266 0.42933 Eigenvalues --- 0.43289 0.44077 0.44935 0.45870 0.46687 Eigenvalues --- 0.46797 0.46898 0.47553 0.47595 0.47992 Eigenvalues --- 0.48288 0.49642 0.50436 0.52093 0.52848 Eigenvalues --- 0.53726 0.53933 0.56667 0.57803 0.61889 Eigenvalues --- 0.64733 0.78547 1.31534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.61239017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60062 0.39938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 -0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 -0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 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2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 -0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 0.00000 0.00000 0.00000 -2.87870 D6 -0.79972 -0.00000 0.00000 0.00000 0.00000 -0.79972 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00000 -0.00000 3.02914 D9 0.01535 -0.00000 -0.00000 -0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05205 0.00000 0.00000 0.00000 0.00000 1.05205 D12 3.12376 -0.00000 0.00000 0.00000 0.00000 3.12376 D13 1.96215 0.00000 0.00000 -0.00000 0.00000 1.96215 D14 -2.24656 0.00000 0.00000 -0.00000 0.00000 -2.24656 D15 -0.17485 0.00000 0.00000 -0.00000 0.00000 -0.17485 D16 -0.02136 0.00000 0.00000 -0.00000 0.00000 -0.02135 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 -0.00000 -0.00000 0.00000 -0.00000 -3.01893 D19 0.12767 0.00000 -0.00000 0.00000 -0.00000 0.12767 D20 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12995 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 0.00000 0.00000 -0.90656 D31 1.24125 0.00000 0.00000 0.00000 0.00000 1.24125 D32 -2.99129 -0.00000 0.00000 0.00000 0.00000 -2.99129 D33 -2.97251 0.00000 0.00000 0.00000 0.00000 -2.97251 D34 -0.82470 0.00000 0.00000 0.00000 0.00000 -0.82470 D35 1.22594 0.00000 0.00000 0.00000 0.00000 1.22594 D36 1.18726 -0.00000 0.00000 0.00000 0.00000 1.18726 D37 -2.94811 0.00000 0.00000 0.00000 0.00000 -2.94811 D38 -0.89747 -0.00000 0.00000 0.00000 0.00000 -0.89747 D39 1.29234 -0.00000 -0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 0.00000 -0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 0.00000 -0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 -0.00000 -0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 -0.00000 -0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 0.00000 -0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 -0.00000 -0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 -0.00000 -0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 -0.00000 -0.00000 -0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03430 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 -0.00000 -0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 -0.00000 -0.00000 0.00000 0.00000 1.11029 D55 -0.98979 -0.00000 -0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 -0.00000 -0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 0.00000 -0.00000 0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 -0.00000 0.00000 -0.00000 3.12964 D59 1.03471 0.00000 -0.00000 0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 -0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 -0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 -0.00000 0.00000 0.00000 -1.03489 D63 1.86289 -0.00000 0.00000 0.00000 0.00000 1.86289 D64 -1.27583 -0.00000 0.00000 -0.00000 0.00000 -1.27583 D65 -2.26159 -0.00000 0.00000 0.00000 0.00000 -2.26158 D66 0.88288 0.00000 0.00000 0.00000 0.00000 0.88288 D67 -0.17225 -0.00000 0.00000 0.00000 0.00000 -0.17225 D68 2.97221 0.00000 0.00000 -0.00000 -0.00000 2.97221 D69 0.00895 0.00000 -0.00000 0.00000 0.00000 0.00895 D70 -3.14061 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D71 -3.13639 -0.00000 -0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D73 3.13810 0.00000 -0.00000 0.00000 -0.00000 3.13810 D74 0.00600 0.00000 -0.00000 0.00000 -0.00000 0.00600 D75 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 -0.00000 0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 -0.00000 0.00000 -0.00000 0.00311 D80 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95251 -0.00000 -0.00000 -0.00000 -0.00000 -2.95251 D90 0.18952 -0.00000 -0.00000 -0.00000 -0.00000 0.18951 D91 0.19916 -0.00000 -0.00000 -0.00000 -0.00000 0.19916 D92 -2.94200 -0.00000 -0.00000 -0.00000 -0.00000 -2.94200 D93 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02411 -0.00000 -0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00144 -0.00000 -0.00000 0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.539538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575293 2.611103 2 9 0 -3.549011 -0.892829 1.752683 3 9 0 -6.948409 -0.977033 -1.461319 4 8 0 -0.786728 0.285429 -1.240539 5 7 0 -2.176572 2.001760 0.771955 6 7 0 1.562166 -1.048763 0.241939 7 7 0 -1.970198 2.735657 -0.340506 8 7 0 -3.793230 3.475027 0.761725 9 7 0 8.674542 0.822547 -1.718238 10 6 0 -1.503635 -0.190090 -0.129154 11 6 0 -0.871358 -1.552363 0.278016 12 6 0 -1.367114 0.826945 1.029334 13 6 0 -2.977651 -0.400925 -0.488537 14 6 0 -0.777682 -2.496306 -0.923319 15 6 0 0.491058 -1.368098 0.894998 16 6 0 -3.933643 -0.747349 0.463658 17 6 0 -3.427263 -0.257162 -1.801622 18 6 0 2.658341 -0.942792 1.073572 19 6 0 -5.271763 -0.946249 0.173251 20 6 0 -4.761814 -0.448902 -2.146725 21 6 0 -3.273790 2.445890 1.406137 22 6 0 2.401160 -1.189174 2.394509 23 6 0 -5.660473 -0.789924 -1.148806 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963028 3.608057 -0.300673 26 6 0 5.147287 -0.667871 1.228117 27 6 0 4.015782 -0.122159 -0.835252 28 6 0 6.361360 -0.307393 0.665626 29 6 0 5.226190 0.239240 -1.407638 30 6 0 6.402985 0.149092 -0.656880 31 6 0 7.661388 0.522237 -1.245562 32 1 0 -1.530177 -1.985200 1.038811 33 1 0 -0.318853 1.128049 1.100277 34 1 0 -1.690827 0.404711 1.980775 35 1 0 -0.106671 -2.071758 -1.670569 36 1 0 -1.762968 -2.646164 -1.370759 37 1 0 -0.385889 -3.465411 -0.607141 38 1 0 -1.007185 1.226947 -1.351384 39 1 0 -2.700797 0.003008 -2.562548 40 1 0 -5.980662 -1.210164 0.947698 41 1 0 -5.109346 -0.338283 -3.166637 42 1 0 -3.640982 1.995470 2.317868 43 1 0 3.078616 -1.157054 3.234633 44 1 0 -3.084646 4.365038 -1.061730 45 1 0 5.127614 -1.037366 2.247923 46 1 0 3.095211 -0.057348 -1.403602 47 1 0 7.278729 -0.382151 1.238608 48 1 0 5.267636 0.592277 -2.431981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542656 4.240033 6.293558 0.000000 5 N 4.969736 3.350233 6.052368 2.987907 0.000000 6 N 2.561670 5.332053 8.679638 3.081414 4.854355 7 N 5.886814 4.476606 6.310537 2.866056 1.348616 8 N 7.035485 4.485511 5.892192 4.818885 2.187283 9 N 9.349407 12.822054 15.728354 9.488536 11.195458 10 C 3.804281 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127212 6.347192 2.385509 3.818291 12 C 3.566913 2.870806 6.372483 2.404664 1.449709 13 C 4.982552 2.364633 4.128575 2.415933 2.829039 14 C 3.956148 4.172816 6.377736 2.799779 5.006340 15 C 1.746747 4.157362 7.813504 2.987877 4.299690 16 C 5.211772 1.353031 3.584286 3.724781 3.277186 17 C 6.212556 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244591 9.935618 4.328065 5.669016 19 C 6.519908 2.337805 2.341775 4.861211 4.316180 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809630 3.367920 5.782865 4.225868 1.342880 22 C 1.716806 5.992019 10.115674 5.054766 5.811228 23 C 7.466643 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622739 11.090075 5.126011 6.662998 25 C 7.005419 4.981729 6.184935 4.081604 2.085482 26 C 4.705202 8.715009 12.394939 6.497352 7.808580 27 C 4.970298 8.032274 11.015274 4.836784 6.740874 28 C 6.079880 9.986986 13.495269 7.421595 8.845325 29 C 6.288641 9.395391 12.235321 6.015417 7.915679 30 C 6.759824 10.292416 13.422929 7.214653 8.892848 31 C 8.194243 11.690378 14.688109 8.451436 10.151099 32 H 2.793710 2.403868 6.051801 3.302107 4.047825 33 H 3.273676 3.865683 7.412433 2.531469 2.079010 34 H 3.199753 2.277824 6.434237 3.347908 2.061009 35 H 4.393193 4.995822 6.931925 2.490730 5.181115 36 H 4.824827 4.002503 5.448211 3.092610 5.134733 37 H 3.899066 4.710870 7.070242 3.825006 5.915945 38 H 5.158969 4.537572 6.337804 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343316 3.922847 40 H 6.935420 2.581013 2.606578 5.831134 4.981811 41 H 8.315986 5.190557 2.588100 4.773248 5.439621 42 H 5.661320 2.944514 5.835847 4.871680 2.129410 43 H 2.453881 6.796428 11.073645 6.086773 6.607563 44 H 7.963898 5.981783 6.605003 4.685681 3.126034 45 H 4.432967 8.691949 12.632991 6.992753 8.047726 46 H 4.894654 7.403098 10.085805 3.900454 6.063387 47 H 6.784591 10.851959 14.493273 8.464244 9.762351 48 H 7.113975 9.871688 12.354622 6.178108 8.226061 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902689 12.985808 0.000000 10 C 3.205334 2.970244 4.412369 10.351131 0.000000 11 C 2.485347 4.469580 5.834893 10.037402 1.556069 12 C 3.566364 2.425563 3.601388 10.410765 1.547609 13 C 4.643622 3.297730 4.153473 11.780605 1.531774 14 C 2.987991 5.397704 6.898531 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508532 4.078374 4.235212 12.891531 2.562597 17 C 5.449511 3.635226 4.542458 12.150161 2.549900 18 C 1.380016 6.078979 7.825418 6.863330 4.397176 19 C 6.835042 4.971993 4.698941 14.184703 3.855128 20 C 6.786624 4.604017 4.979404 13.503179 3.841003 21 C 6.079015 2.198654 1.320685 12.456308 3.526891 22 C 2.314559 6.480230 7.924092 7.766404 4.755467 23 C 7.359870 5.167321 5.032548 14.436654 4.321897 24 C 2.458056 6.843444 8.752868 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049963 4.072490 26 C 3.737743 8.043828 9.864785 4.831550 6.804794 27 C 2.835343 6.651604 8.744756 4.834892 5.564813 28 C 4.874567 8.926775 10.836588 3.508616 7.905921 29 C 4.219613 7.691480 9.824785 3.511104 6.863628 30 C 5.067175 8.769299 10.818369 2.596150 7.931468 31 C 6.471570 9.924001 11.998185 1.157623 9.260206 32 H 3.327837 4.937877 5.917117 10.937141 2.141790 33 H 3.002247 2.717940 4.206450 9.429661 2.157012 34 H 3.964606 3.301470 3.915741 11.013545 2.200144 35 H 2.736645 5.324757 7.090388 9.246025 2.805020 36 H 4.026040 5.483463 6.792528 11.004286 2.764260 37 H 3.218080 6.405808 7.851972 10.085263 3.493645 38 H 3.784059 2.055596 4.157059 9.697111 1.936053 39 H 5.210012 3.597029 4.929414 11.436033 2.718803 40 H 7.577492 5.771724 5.174018 15.033766 4.716347 41 H 7.525439 5.224019 5.630766 13.908305 4.716928 42 H 6.375703 3.225888 2.152638 13.012995 3.915718 43 H 3.356719 7.309264 8.648336 7.730727 5.766031 44 H 7.252700 2.101676 2.149233 12.298730 4.911058 45 H 4.091029 8.444797 10.107024 5.636525 7.095198 46 H 2.457832 5.881277 8.038467 5.657044 4.774015 47 H 5.840960 9.887213 11.734288 3.484614 8.890308 48 H 4.855242 7.832917 10.030419 3.488475 7.194805 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488804 17 C 3.540493 3.665216 1.395353 3.578472 4.884586 18 C 3.669232 4.397524 5.873518 4.266993 2.215828 19 C 4.443187 4.373028 2.449141 4.878720 5.823142 20 C 4.715151 4.820697 2.436212 4.643479 6.139191 21 C 4.798996 2.529501 3.432469 6.006848 5.383479 22 C 3.914182 4.486461 6.153446 4.777197 2.434962 23 C 5.054974 5.078533 2.790128 5.177281 6.507900 24 C 4.935173 5.536390 7.009762 5.305170 3.583005 25 C 5.598206 3.471375 4.013408 6.513577 6.174339 26 C 6.157037 6.686659 8.308597 6.563315 4.720356 27 C 5.212387 5.775210 7.007569 5.349918 4.119443 28 C 7.349313 7.819739 9.410524 7.634265 5.969770 29 C 6.575056 7.053786 8.279950 6.615456 5.505193 30 C 7.528947 7.979802 9.398255 7.657094 6.297704 31 C 8.912520 9.315678 10.705814 8.968464 7.718096 32 H 1.095536 2.816884 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176292 2.632271 34 H 2.720488 1.090097 2.898701 4.205175 3.013700 35 H 2.156734 4.157002 3.525820 1.090357 2.726638 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754801 3.745027 39 H 3.719521 3.919081 2.131040 3.554155 4.901275 40 H 5.164355 5.043936 3.425742 5.676783 6.473861 41 H 5.594655 5.741796 3.423487 5.334122 6.994421 42 H 4.941552 2.862909 3.749484 6.235370 5.514699 43 H 4.949762 5.344540 7.149273 5.826937 3.494838 44 H 6.458267 4.454276 4.801501 7.240117 7.034437 45 H 6.335094 6.866011 8.578379 6.859868 4.841223 46 H 4.560327 5.158827 6.151020 4.602009 3.712579 47 H 8.289514 8.732486 10.400803 8.605192 6.867506 48 H 7.044914 7.487034 8.529255 6.954227 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765457 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394179 4.197590 6.839880 4.125349 4.818388 22 C 6.637253 7.242008 1.368108 7.991667 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742092 1.474970 9.246083 9.113566 25 C 4.527235 4.172323 7.361968 5.128017 4.806502 26 C 9.113397 9.103346 2.508848 10.476013 10.470329 27 C 8.079071 7.506730 2.481873 9.378416 8.881042 28 C 10.306379 10.094898 3.779219 11.661051 11.474073 29 C 9.400939 8.676629 3.761310 10.682304 10.038925 30 C 10.435761 9.905011 4.267205 11.755366 11.279626 31 C 11.788894 11.129907 5.705714 13.093352 12.493644 32 H 2.764006 3.827938 4.316423 3.978452 4.790754 33 H 4.121785 4.472364 3.626677 5.449166 5.724483 34 H 2.942637 4.214239 4.642634 4.232651 5.214966 35 H 4.577630 3.786325 4.055881 5.598626 4.952851 36 H 3.417955 2.943272 5.331436 4.193485 3.797783 37 H 4.595763 4.579258 4.296014 5.552203 5.533387 38 H 3.969430 2.874381 4.901456 5.023337 4.187872 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644056 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323673 4.700025 7.061383 3.989053 5.211892 43 H 7.551023 8.276481 2.211950 8.896366 9.535871 44 H 5.402232 4.693566 8.106447 5.875239 5.211922 45 H 9.239810 9.497023 2.735937 10.604697 10.837896 46 H 7.305310 6.537661 2.666694 8.560541 7.901797 47 H 11.245052 11.129999 4.657203 12.608253 12.507582 48 H 9.738730 8.759005 4.631821 10.965091 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811434 0.000000 23 C 4.763873 8.815011 0.000000 24 C 7.894083 2.538501 9.762659 0.000000 25 C 2.088158 7.684526 5.228554 8.128331 0.000000 26 C 8.980075 3.028769 11.066723 1.400548 9.295051 27 C 8.047146 3.765221 9.704336 1.400289 7.931209 28 C 10.048136 4.410188 12.167559 2.421230 10.159168 29 C 9.221513 4.947473 10.938264 2.420435 8.923990 30 C 10.157327 5.207354 12.109945 2.792413 9.990672 31 C 11.415343 6.621861 13.386677 4.230940 11.103753 32 H 4.775948 4.234027 4.824283 5.696454 5.927209 33 H 3.249909 3.800399 6.104909 4.647109 3.886485 34 H 2.646204 4.410896 5.194182 5.927453 4.133392 35 H 6.317112 4.857266 5.723640 4.842779 6.503514 36 H 5.993559 5.800002 4.322666 6.365261 6.457593 37 H 6.880170 4.686022 5.939097 5.334318 7.534556 38 H 3.771901 5.611254 5.075618 5.596466 3.255611 39 H 4.695365 7.212745 3.374477 7.350510 4.263945 40 H 4.572095 8.505800 2.162048 9.972977 5.820635 41 H 5.659606 9.383926 2.139944 9.782496 5.328605 42 H 1.081186 6.830469 4.884117 8.231074 3.149098 43 H 7.528457 1.079716 9.783712 2.942530 8.467948 44 H 3.131976 8.537502 5.763342 8.743885 1.080287 45 H 9.133743 2.734608 11.312905 2.160692 9.671287 46 H 7.397635 4.023479 8.789972 2.144554 7.166165 47 H 10.926186 5.077211 13.163927 3.406425 11.098862 48 H 9.545836 5.889420 11.089662 3.405707 9.021155 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143345 8.076550 7.522084 8.388422 33 H 5.755029 4.909007 6.846507 6.150375 7.016342 34 H 6.962524 6.385373 8.189898 7.704145 8.516593 35 H 6.162577 4.636088 7.099734 5.818012 6.952364 36 H 7.643260 6.328611 8.696058 7.561432 8.660593 37 H 6.466099 5.532095 7.557670 6.772051 7.691288 38 H 6.936980 5.226536 7.792175 6.311395 7.520288 39 H 8.741376 6.936256 9.624975 8.014159 9.302245 40 H 11.144683 10.212323 12.378209 11.543046 12.560930 41 H 11.163378 9.420723 12.093977 10.500044 11.792802 42 H 9.247412 8.547078 10.396150 9.777039 10.636706 43 H 2.923150 4.302703 4.254189 5.302112 5.282170 44 H 9.916567 8.402517 10.679064 9.285034 10.390055 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339916 3.341169 0.000000 34 H 9.893785 2.573865 1.783483 0.000000 35 H 8.200743 3.061796 4.238086 4.687724 0.000000 36 H 9.943486 2.509401 4.736684 4.532750 1.778523 37 H 9.003754 2.491902 4.900984 4.835082 1.775137 38 H 8.697814 4.037876 2.548376 3.499531 3.434277 39 H 10.458438 4.277045 4.511725 4.671530 3.439443 40 H 13.925413 4.518385 6.127528 4.698696 6.488561 41 H 12.943055 5.762688 6.580692 6.223677 5.501809 42 H 11.942027 4.683719 3.643006 2.539144 6.703829 43 H 6.625252 5.171889 4.617355 5.172896 5.919776 44 H 11.413946 6.866890 4.775142 5.184956 7.118382 45 H 4.588770 6.832753 5.972446 6.974388 6.619840 46 H 4.605526 5.574604 4.396636 5.879938 3.792251 47 H 2.671226 8.955808 7.747457 9.034539 8.115554 48 H 2.672553 8.056056 6.631195 8.241833 6.046488 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022577 6.229378 5.996728 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506494 4.295010 42 H 6.219138 6.998038 4.581585 5.354654 4.198518 43 H 6.846022 5.664851 6.588534 8.267688 9.343629 44 H 7.141379 8.294931 3.774567 4.628942 6.596028 45 H 7.947528 6.666746 7.464441 9.247001 11.185447 46 H 5.504993 4.936325 4.299046 5.911050 9.446113 47 H 9.679196 8.465202 8.829135 10.685882 13.288404 48 H 7.813007 7.194249 6.398741 7.991259 11.882560 41 42 43 44 45 41 H 0.000000 42 H 6.138591 0.000000 43 H 10.425419 7.478761 0.000000 44 H 5.536360 4.164859 9.324057 0.000000 45 H 11.601789 9.278538 2.277348 10.372125 0.000000 46 H 8.396545 7.964904 4.766849 7.606906 4.292404 47 H 13.148099 11.227554 4.714396 11.628710 2.464816 48 H 10.444492 10.192816 6.321588 9.266711 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953982420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3388 3170. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000002969 -0.000001578 2 9 -0.000000041 -0.000002276 -0.000001064 3 9 0.000000233 0.000001188 -0.000001343 4 8 0.000000065 0.000001292 0.000000463 5 7 -0.000000018 -0.000001019 0.000002453 6 7 0.000000014 -0.000000208 -0.000001074 7 7 -0.000000211 0.000000345 0.000003062 8 7 -0.000000310 -0.000001381 0.000003857 9 7 0.000000059 0.000002576 0.000001517 10 6 0.000000045 0.000000039 -0.000000301 11 6 0.000000132 -0.000000438 -0.000001683 12 6 -0.000000198 -0.000001354 0.000000962 13 6 0.000000169 0.000000357 -0.000000416 14 6 0.000000266 0.000001020 -0.000002756 15 6 -0.000000024 -0.000000991 -0.000001474 16 6 -0.000000120 -0.000000873 -0.000000938 17 6 0.000000043 0.000001790 -0.000000397 18 6 0.000000055 -0.000001082 -0.000000833 19 6 0.000000115 -0.000000574 -0.000001204 20 6 0.000000127 0.000002088 -0.000000602 21 6 -0.000000517 -0.000001741 0.000002797 22 6 -0.000000118 -0.000002550 -0.000001094 23 6 0.000000017 0.000000873 -0.000001183 24 6 0.000000013 -0.000000299 -0.000000320 25 6 -0.000000191 0.000000231 0.000004059 26 6 -0.000000132 -0.000001116 -0.000000336 27 6 0.000000027 0.000001196 0.000000304 28 6 0.000000058 -0.000000367 0.000000195 29 6 -0.000000066 0.000002012 0.000000578 30 6 -0.000000055 0.000001147 0.000000716 31 6 0.000000182 0.000001977 0.000001066 32 1 0.000000063 -0.000001329 -0.000002235 33 1 -0.000000122 -0.000001305 0.000001383 34 1 -0.000000130 -0.000002411 0.000000514 35 1 0.000000209 0.000001870 -0.000002237 36 1 0.000000228 0.000001434 -0.000003008 37 1 0.000000256 0.000000649 -0.000003847 38 1 -0.000000044 0.000001459 0.000001470 39 1 0.000000140 0.000002719 -0.000000040 40 1 0.000000010 -0.000001518 -0.000001616 41 1 0.000000192 0.000003238 -0.000000517 42 1 -0.000000215 -0.000002967 0.000002203 43 1 -0.000000112 -0.000003506 -0.000001009 44 1 -0.000000223 0.000000951 0.000004958 45 1 -0.000000050 -0.000002221 -0.000000828 46 1 0.000000055 0.000001816 0.000000234 47 1 -0.000000025 -0.000000926 0.000000052 48 1 0.000000112 0.000003149 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000043 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= 0.00D+00 DEPred=-3.54D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00282 0.00303 0.00388 0.00622 0.00776 Eigenvalues --- 0.00892 0.01147 0.01332 0.01513 0.01534 Eigenvalues --- 0.01750 0.01840 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02232 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02285 0.02327 0.02478 Eigenvalues --- 0.02515 0.02788 0.02873 0.03370 0.04054 Eigenvalues --- 0.04708 0.04907 0.05278 0.05542 0.05648 Eigenvalues --- 0.05669 0.05894 0.06042 0.06641 0.06738 Eigenvalues --- 0.07600 0.08324 0.08440 0.09318 0.12670 Eigenvalues --- 0.14719 0.15601 0.15952 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16017 Eigenvalues --- 0.16068 0.16105 0.16272 0.16780 0.17336 Eigenvalues --- 0.17798 0.19913 0.21303 0.21977 0.22306 Eigenvalues --- 0.22643 0.23205 0.23508 0.24099 0.24170 Eigenvalues --- 0.24481 0.24859 0.24948 0.25036 0.25128 Eigenvalues --- 0.25864 0.25959 0.26223 0.26717 0.27910 Eigenvalues --- 0.28774 0.29030 0.29479 0.30363 0.31698 Eigenvalues --- 0.32757 0.33493 0.34141 0.34457 0.34550 Eigenvalues --- 0.34561 0.34585 0.34845 0.35191 0.35286 Eigenvalues --- 0.35469 0.35487 0.35561 0.35634 0.35639 Eigenvalues --- 0.35717 0.35935 0.36104 0.36172 0.36488 Eigenvalues --- 0.38127 0.40087 0.41706 0.42291 0.42925 Eigenvalues --- 0.43287 0.44072 0.44880 0.45879 0.46682 Eigenvalues --- 0.46780 0.46891 0.47547 0.47564 0.47947 Eigenvalues --- 0.48286 0.49662 0.50472 0.51936 0.52845 Eigenvalues --- 0.53301 0.53949 0.56594 0.57554 0.61932 Eigenvalues --- 0.64751 0.78020 1.31382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.01702248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82334786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 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0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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-0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-1.325330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575279 2.611113 2 9 0 -3.549017 -0.892826 1.752685 3 9 0 -6.948403 -0.977032 -1.461331 4 8 0 -0.786723 0.285430 -1.240529 5 7 0 -2.176575 2.001763 0.771957 6 7 0 1.562167 -1.048763 0.241945 7 7 0 -1.970190 2.735665 -0.340499 8 7 0 -3.793254 3.475009 0.761698 9 7 0 8.674540 0.822542 -1.718251 10 6 0 -1.503633 -0.190088 -0.129146 11 6 0 -0.871357 -1.552360 0.278029 12 6 0 -1.367118 0.826949 1.029342 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496307 -0.923302 15 6 0 0.491060 -1.368093 0.895008 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427255 -0.257162 -1.801621 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271763 -0.946247 0.173246 20 6 0 -4.761805 -0.448902 -2.146729 21 6 0 -3.273813 2.445877 1.406117 22 6 0 2.401166 -1.189163 2.394514 23 6 0 -5.660468 -0.789923 -1.148813 24 6 0 3.961480 -0.574992 0.488681 25 6 0 -2.963032 3.608052 -0.300684 26 6 0 5.147295 -0.667905 1.228102 27 6 0 4.015776 -0.122128 -0.835243 28 6 0 6.361367 -0.307428 0.665609 29 6 0 5.226184 0.239271 -1.407631 30 6 0 6.402985 0.149090 -0.656887 31 6 0 7.661387 0.522234 -1.245572 32 1 0 -1.530175 -1.985194 1.038826 33 1 0 -0.318857 1.128055 1.100287 34 1 0 -1.690833 0.404716 1.980782 35 1 0 -0.106673 -2.071763 -1.670555 36 1 0 -1.762969 -2.646166 -1.370742 37 1 0 -0.385890 -3.465412 -0.607121 38 1 0 -1.007178 1.226948 -1.351374 39 1 0 -2.700786 0.003008 -2.562544 40 1 0 -5.980665 -1.210161 0.947689 41 1 0 -5.109332 -0.338284 -3.166642 42 1 0 -3.641016 1.995451 2.317842 43 1 0 3.078624 -1.157036 3.234636 44 1 0 -3.084644 4.365033 -1.061742 45 1 0 5.127627 -1.037427 2.247898 46 1 0 3.095201 -0.057293 -1.403582 47 1 0 7.278741 -0.382211 1.238579 48 1 0 5.267625 0.592332 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542651 4.240034 6.293557 0.000000 5 N 4.969737 3.350234 6.052366 2.987907 0.000000 6 N 2.561670 5.332060 8.679637 3.081409 4.854360 7 N 5.886810 4.476613 6.310545 2.866059 1.348616 8 N 7.035491 4.485497 5.892154 4.818874 2.187283 9 N 9.349406 12.822061 15.728345 9.488530 11.195463 10 C 3.804281 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347194 2.385509 3.818292 12 C 3.566913 2.870808 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956149 4.172812 6.377732 2.799782 5.006340 15 C 1.746748 4.157369 7.813506 2.987873 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244600 9.935619 4.328058 5.669022 19 C 6.519918 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142670 4.605204 21 C 5.809637 3.367905 5.782835 4.225859 1.342880 22 C 1.716806 5.992031 10.115680 5.054759 5.811231 23 C 7.466651 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622748 11.090073 5.126004 6.663004 25 C 7.005419 4.981727 6.184923 4.081598 2.085482 26 C 4.705203 8.715023 12.394939 6.497350 7.808602 27 C 4.970297 8.032276 11.015265 4.836771 6.740862 28 C 6.079881 9.986999 13.495267 7.421592 8.845345 29 C 6.288640 9.395393 12.235311 6.015405 7.915670 30 C 6.759823 10.292423 13.422922 7.214647 8.892854 31 C 8.194243 11.690385 14.688101 8.451429 10.151105 32 H 2.793712 2.403870 6.051807 3.302107 4.047824 33 H 3.273672 3.865685 7.412433 2.531468 2.079010 34 H 3.199757 2.277826 6.434237 3.347908 2.061010 35 H 4.393193 4.995819 6.931918 2.490733 5.181117 36 H 4.824828 4.002495 5.448205 3.092615 5.134732 37 H 3.899067 4.710866 7.070239 3.825008 5.915945 38 H 5.158962 4.537574 6.337805 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343315 3.922846 40 H 6.935433 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773247 5.439618 42 H 5.661332 2.944488 5.835804 4.871669 2.129410 43 H 2.453881 6.796441 11.073652 6.086765 6.607564 44 H 7.963895 5.981782 6.604995 4.685676 3.126034 45 H 4.432968 8.691967 12.632993 6.992753 8.047760 46 H 4.894651 7.403092 10.085794 3.900433 6.063358 47 H 6.784592 10.851976 14.493273 8.464244 9.762380 48 H 7.113973 9.871686 12.354609 6.178093 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902684 12.985823 0.000000 10 C 3.205333 2.970248 4.412358 10.351130 0.000000 11 C 2.485347 4.469583 5.834883 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410772 1.547609 13 C 4.643621 3.297738 4.153450 11.780601 1.531774 14 C 2.987989 5.397709 6.898515 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508534 4.078382 4.235190 12.891532 2.562598 17 C 5.449506 3.635234 4.542428 12.150150 2.549900 18 C 1.380016 6.078977 7.825428 6.863330 4.397176 19 C 6.835044 4.972001 4.698911 14.184701 3.855128 20 C 6.786620 4.604025 4.979368 13.503167 3.841003 21 C 6.079022 2.198654 1.320684 12.456325 3.526880 22 C 2.314560 6.480225 7.924103 7.766403 4.755467 23 C 7.359869 5.167330 5.032513 14.436647 4.321898 24 C 2.458056 6.843441 8.752882 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049964 4.072485 26 C 3.737741 8.043841 9.864820 4.831551 6.804798 27 C 2.835346 6.651582 8.744745 4.834892 5.564807 28 C 4.874566 8.926786 10.836622 3.508616 7.905924 29 C 4.219615 7.691459 9.824777 3.511104 6.863623 30 C 5.067176 8.769294 10.818383 2.596150 7.931467 31 C 6.471570 9.923996 11.998200 1.157623 9.260205 32 H 3.327837 4.937880 5.917106 10.937141 2.141791 33 H 3.002256 2.717936 4.206456 9.429670 2.157012 34 H 3.964615 3.301471 3.915742 11.013555 2.200144 35 H 2.736642 5.324763 7.090374 9.246025 2.805020 36 H 4.026038 5.483469 6.792505 11.004285 2.764259 37 H 3.218079 6.405813 7.851957 10.085264 3.493645 38 H 3.784053 2.055598 4.157050 9.697103 1.936053 39 H 5.210005 3.597036 4.929387 11.436018 2.718803 40 H 7.577496 5.771731 5.173990 15.033767 4.716348 41 H 7.525433 5.224027 5.630729 13.908289 4.716928 42 H 6.375712 3.225888 2.152638 13.013020 3.915703 43 H 3.356719 7.309256 8.648350 7.730724 5.766029 44 H 7.252699 2.101676 2.149233 12.298726 4.911055 45 H 4.091024 8.444822 10.107075 5.636526 7.095205 46 H 2.457837 5.881236 8.038433 5.657044 4.774003 47 H 5.840958 9.887232 11.734336 3.484614 8.890314 48 H 4.855246 7.832884 10.030395 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488808 17 C 3.540494 3.665216 1.395353 3.578470 4.884584 18 C 3.669232 4.397531 5.873518 4.266992 2.215828 19 C 4.443189 4.373028 2.449141 4.878715 5.823145 20 C 4.715152 4.820697 2.436212 4.643476 6.139191 21 C 4.798988 2.529501 3.432447 6.006834 5.383481 22 C 3.914182 4.486464 6.153448 4.777197 2.434962 23 C 5.054976 5.078533 2.790128 5.177277 6.507902 24 C 4.935173 5.536398 7.009760 5.305168 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174338 26 C 6.157034 6.686679 8.308599 6.563304 4.720354 27 C 5.212390 5.775203 7.007561 5.349928 4.119444 28 C 7.349311 7.819757 9.410526 7.634256 5.969769 29 C 6.575058 7.053781 8.279942 6.615465 5.505194 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315685 10.705811 8.968463 7.718096 32 H 1.095536 2.816882 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205174 3.013705 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240238 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754803 3.745022 39 H 3.719521 3.919081 2.131040 3.554155 4.901272 40 H 5.164356 5.043937 3.425743 5.676778 6.473866 41 H 5.594656 5.741795 3.423487 5.334119 6.994419 42 H 4.941539 2.862908 3.749455 6.235350 5.514702 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458264 4.454275 4.801496 7.240112 7.034434 45 H 6.335088 6.866038 8.578384 6.859848 4.841219 46 H 4.560331 5.158807 6.151007 4.602031 3.712582 47 H 8.289511 8.732510 10.400807 8.605178 6.867504 48 H 7.044918 7.487022 8.529244 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394156 4.197564 6.839893 4.125322 4.818359 22 C 6.637260 7.242006 1.368108 7.991675 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742086 1.474970 9.246085 9.113560 25 C 4.527230 4.172312 7.361971 5.128010 4.806489 26 C 9.113405 9.103342 2.508848 10.476019 10.470325 27 C 8.079067 7.506719 2.481873 9.378412 8.881031 28 C 10.306385 10.094893 3.779219 11.661056 11.474067 29 C 9.400936 8.676616 3.761310 10.682299 10.038912 30 C 10.435762 9.905002 4.267204 11.755365 11.279617 31 C 11.788895 11.129898 5.705714 13.093351 12.493633 32 H 2.764010 3.827943 4.316423 3.978457 4.790760 33 H 4.121786 4.472363 3.626684 5.449166 5.724482 34 H 2.942638 4.214239 4.642644 4.232652 5.214967 35 H 4.577625 3.786320 4.055879 5.598620 4.952845 36 H 3.417947 2.943271 5.331434 4.193477 3.797780 37 H 4.595759 4.579257 4.296013 5.552199 5.533385 38 H 3.969432 2.874383 4.901448 5.023338 4.187874 39 H 3.352740 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323639 4.699992 7.061402 3.989012 5.211853 43 H 7.551031 8.276479 2.211949 8.896375 9.535872 44 H 5.402229 4.693558 8.106446 5.875234 5.211913 45 H 9.239821 9.497021 2.735936 10.604706 10.837894 46 H 7.305301 6.537646 2.666694 8.560532 7.901782 47 H 11.245062 11.129995 4.657203 12.608260 12.507578 48 H 9.738723 8.758990 4.631820 10.965083 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763843 8.815016 0.000000 24 C 7.894099 2.538500 9.762657 0.000000 25 C 2.088158 7.684528 5.228544 8.128334 0.000000 26 C 8.980111 3.028771 11.066723 1.400548 9.295074 27 C 8.047140 3.765218 9.704328 1.400289 7.931189 28 C 10.048171 4.410189 12.167558 2.421230 10.159189 29 C 9.221510 4.947470 10.938255 2.420434 8.923972 30 C 10.157344 5.207353 12.109940 2.792413 9.990674 31 C 11.415361 6.621860 13.386670 4.230940 11.103754 32 H 4.775937 4.234028 4.824289 5.696455 5.927205 33 H 3.249916 3.800400 6.104908 4.647118 3.886485 34 H 2.646205 4.410904 5.194183 5.927464 4.133393 35 H 6.317101 4.857265 5.723633 4.842777 6.503509 36 H 5.993538 5.800002 4.322660 6.365260 6.457585 37 H 6.880157 4.686022 5.939094 5.334317 7.534550 38 H 3.771894 5.611245 5.075620 5.596459 3.255606 39 H 4.695343 7.212739 3.374476 7.350500 4.263933 40 H 4.572070 8.505811 2.162048 9.972982 5.820629 41 H 5.659577 9.383924 2.139944 9.782487 5.328591 42 H 1.081186 6.830491 4.884075 8.231096 3.149098 43 H 7.528474 1.079716 9.783717 2.942529 8.467948 44 H 3.131976 8.537500 5.763334 8.743884 1.080287 45 H 9.133794 2.734613 11.312908 2.160692 9.671323 46 H 7.397608 4.023475 8.789960 2.144554 7.166123 47 H 10.926232 5.077214 13.163928 3.406425 11.098894 48 H 9.545820 5.889416 11.089650 3.405707 9.021122 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755052 4.909000 6.846528 6.150371 7.016352 34 H 6.962546 6.385370 8.189918 7.704145 8.516604 35 H 6.162565 4.636098 7.099724 5.818021 6.952363 36 H 7.643249 6.328620 8.696049 7.561439 8.660592 37 H 6.466083 5.532111 7.557658 6.772065 7.691289 38 H 6.936981 5.226515 7.792174 6.311376 7.520279 39 H 8.741367 6.936241 9.624966 8.014144 9.302232 40 H 11.144693 10.212321 12.378217 11.543044 12.560932 41 H 11.163370 9.420709 12.093967 10.500028 11.792788 42 H 9.247454 8.547079 10.396191 9.777042 10.636730 43 H 2.923154 4.302697 4.254191 5.302107 5.282168 44 H 9.916585 8.402492 10.679080 9.285010 10.390052 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341166 0.000000 34 H 9.893796 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532747 1.778523 37 H 9.003755 2.491901 4.900987 4.835081 1.775137 38 H 8.697806 4.037876 2.548373 3.499531 3.434280 39 H 10.458425 4.277049 4.511724 4.671530 3.439439 40 H 13.925414 4.518390 6.127529 4.698698 6.488555 41 H 12.943040 5.762694 6.580691 6.223677 5.501803 42 H 11.942052 4.683702 3.643015 2.539145 6.703814 43 H 6.625249 5.171891 4.617354 5.172904 5.919775 44 H 11.413942 6.866887 4.775141 5.184956 7.118378 45 H 4.588771 6.832747 5.972479 6.974419 6.619820 46 H 4.605526 5.574609 4.396612 5.879923 3.792276 47 H 2.671226 8.955806 7.747485 9.034566 8.115539 48 H 2.672553 8.056061 6.631183 8.241825 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052542 4.605687 2.415217 0.000000 40 H 5.022568 6.229374 5.996730 4.954909 0.000000 41 H 4.444066 6.216187 4.751086 2.506493 4.295010 42 H 6.219108 6.998019 4.581577 5.354627 4.198479 43 H 6.846023 5.664853 6.588523 8.267683 9.343643 44 H 7.141373 8.294927 3.774563 4.628932 6.596025 45 H 7.947509 6.666717 7.464448 9.246995 11.185460 46 H 5.505012 4.936357 4.299013 5.911032 9.446107 47 H 9.679182 8.465182 8.829139 10.685874 13.288415 48 H 7.813022 7.194274 6.398716 7.991241 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138553 0.000000 43 H 10.425418 7.478786 0.000000 44 H 5.536348 4.164860 9.324054 0.000000 45 H 11.601783 9.278595 2.277360 10.372159 0.000000 46 H 8.396530 7.964884 4.766841 7.606859 4.292403 47 H 13.148090 11.227608 4.714401 11.628738 2.464818 48 H 10.444474 10.192806 6.321582 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958906146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1619 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000002989 -0.000001652 2 9 0.000000010 -0.000002285 -0.000001033 3 9 0.000000198 0.000001162 -0.000001344 4 8 0.000000070 0.000001296 0.000000415 5 7 -0.000000342 -0.000001237 0.000002358 6 7 -0.000000190 -0.000000205 -0.000000866 7 7 -0.000000096 0.000000170 0.000002849 8 7 0.000000022 -0.000001179 0.000004001 9 7 -0.000000060 0.000002543 0.000001598 10 6 0.000000127 0.000000025 -0.000000189 11 6 0.000000129 -0.000000382 -0.000001682 12 6 -0.000000013 -0.000001384 0.000000974 13 6 0.000000116 0.000000383 -0.000000461 14 6 0.000000213 0.000000962 -0.000002777 15 6 0.000000281 -0.000000936 -0.000001537 16 6 -0.000000040 -0.000000855 -0.000000824 17 6 -0.000000044 0.000001809 -0.000000576 18 6 -0.000000131 -0.000001054 -0.000000961 19 6 -0.000000091 -0.000000597 -0.000001378 20 6 0.000000131 0.000002092 -0.000000596 21 6 -0.000000399 -0.000001594 0.000002684 22 6 -0.000000042 -0.000002642 -0.000000963 23 6 0.000000149 0.000000915 -0.000001086 24 6 0.000000087 -0.000000314 -0.000000244 25 6 -0.000000509 0.000000114 0.000004278 26 6 0.000000200 -0.000000984 -0.000000362 27 6 0.000000073 0.000001252 -0.000000018 28 6 -0.000000125 -0.000000244 -0.000000037 29 6 0.000000298 0.000001899 0.000000790 30 6 0.000000065 0.000001211 0.000000614 31 6 -0.000000142 0.000001880 0.000001181 32 1 0.000000024 -0.000001308 -0.000002206 33 1 -0.000000110 -0.000001268 0.000001405 34 1 -0.000000194 -0.000002426 0.000000529 35 1 0.000000233 0.000001893 -0.000002253 36 1 0.000000242 0.000001407 -0.000003004 37 1 0.000000268 0.000000663 -0.000003874 38 1 -0.000000062 0.000001502 0.000001490 39 1 0.000000153 0.000002727 -0.000000001 40 1 0.000000058 -0.000001528 -0.000001565 41 1 0.000000211 0.000003241 -0.000000511 42 1 -0.000000251 -0.000002913 0.000002177 43 1 -0.000000046 -0.000003510 -0.000000977 44 1 -0.000000245 0.000000943 0.000004960 45 1 -0.000000081 -0.000002201 -0.000000733 46 1 0.000000038 0.000001756 0.000000208 47 1 -0.000000106 -0.000000891 0.000000102 48 1 0.000000046 0.000003082 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001448 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 0.000000091 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= -3.46D-11 DEPred=-1.33D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00110 0.00337 0.00442 0.00675 0.00782 Eigenvalues --- 0.00929 0.01142 0.01370 0.01518 0.01536 Eigenvalues --- 0.01762 0.01847 0.01947 0.02098 0.02122 Eigenvalues --- 0.02150 0.02157 0.02186 0.02192 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02288 0.02335 0.02490 Eigenvalues --- 0.02516 0.02786 0.02877 0.03405 0.04053 Eigenvalues --- 0.04713 0.04903 0.05281 0.05547 0.05649 Eigenvalues --- 0.05679 0.05898 0.06069 0.06726 0.06827 Eigenvalues --- 0.07640 0.08448 0.08479 0.09334 0.12683 Eigenvalues --- 0.14726 0.15658 0.15954 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16009 0.16011 0.16022 Eigenvalues --- 0.16071 0.16106 0.16272 0.16780 0.17446 Eigenvalues --- 0.17764 0.19976 0.21325 0.21985 0.22317 Eigenvalues --- 0.22649 0.23251 0.23526 0.24094 0.24184 Eigenvalues --- 0.24459 0.24835 0.24950 0.25024 0.25133 Eigenvalues --- 0.25936 0.26012 0.26207 0.26708 0.27933 Eigenvalues --- 0.28880 0.29087 0.29488 0.30485 0.31706 Eigenvalues --- 0.32863 0.33491 0.34165 0.34458 0.34547 Eigenvalues --- 0.34560 0.34585 0.34834 0.35183 0.35283 Eigenvalues --- 0.35466 0.35486 0.35565 0.35631 0.35659 Eigenvalues --- 0.35729 0.35940 0.36090 0.36195 0.36452 Eigenvalues --- 0.38181 0.40120 0.41690 0.42273 0.42930 Eigenvalues --- 0.43281 0.44100 0.45014 0.45871 0.46692 Eigenvalues --- 0.46742 0.46927 0.47542 0.47592 0.47907 Eigenvalues --- 0.48289 0.49764 0.50495 0.52314 0.52859 Eigenvalues --- 0.53304 0.53978 0.56736 0.58205 0.62039 Eigenvalues --- 0.64735 0.78684 1.31501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.58695266D-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: 0.30418 0.69582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 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 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.829524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575288 2.611107 2 9 0 -3.549015 -0.892827 1.752683 3 9 0 -6.948406 -0.977030 -1.461327 4 8 0 -0.786725 0.285429 -1.240534 5 7 0 -2.176573 2.001760 0.771957 6 7 0 1.562166 -1.048764 0.241941 7 7 0 -1.970195 2.735659 -0.340502 8 7 0 -3.793238 3.475020 0.761718 9 7 0 8.674540 0.822546 -1.718244 10 6 0 -1.503634 -0.190090 -0.129151 11 6 0 -0.871357 -1.552363 0.278022 12 6 0 -1.367115 0.826945 1.029338 13 6 0 -2.977649 -0.400925 -0.488536 14 6 0 -0.777682 -2.496308 -0.923312 15 6 0 0.491059 -1.368097 0.895002 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427258 -0.257162 -1.801622 18 6 0 2.658342 -0.942792 1.073573 19 6 0 -5.271763 -0.946247 0.173247 20 6 0 -4.761809 -0.448902 -2.146728 21 6 0 -3.273798 2.445885 1.406132 22 6 0 2.401162 -1.189170 2.394511 23 6 0 -5.660471 -0.789922 -1.148811 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963029 3.608055 -0.300674 26 6 0 5.147290 -0.667879 1.228112 27 6 0 4.015779 -0.122151 -0.835251 28 6 0 6.361362 -0.307402 0.665620 29 6 0 5.226187 0.239248 -1.407638 30 6 0 6.402984 0.149091 -0.656884 31 6 0 7.661387 0.522237 -1.245567 32 1 0 -1.530176 -1.985198 1.038817 33 1 0 -0.318854 1.128050 1.100282 34 1 0 -1.690830 0.404711 1.980778 35 1 0 -0.106672 -2.071761 -1.670563 36 1 0 -1.762969 -2.646165 -1.370752 37 1 0 -0.385890 -3.465412 -0.607133 38 1 0 -1.007182 1.226947 -1.351379 39 1 0 -2.700791 0.003008 -2.562547 40 1 0 -5.980664 -1.210160 0.947692 41 1 0 -5.109338 -0.338283 -3.166641 42 1 0 -3.640994 1.995462 2.317861 43 1 0 3.078619 -1.157047 3.234634 44 1 0 -3.084645 4.365037 -1.061731 45 1 0 5.127618 -1.037381 2.247916 46 1 0 3.095207 -0.057335 -1.403597 47 1 0 7.278732 -0.382166 1.238599 48 1 0 5.267632 0.592291 -2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542653 4.240034 6.293557 0.000000 5 N 4.969736 3.350232 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081411 4.854357 7 N 5.886812 4.476607 6.310538 2.866058 1.348616 8 N 7.035486 4.485504 5.892178 4.818883 2.187283 9 N 9.349407 12.822057 15.728348 9.488532 11.195459 10 C 3.804281 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818291 12 C 3.566912 2.870807 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172815 6.377734 2.799781 5.006340 15 C 1.746747 4.157366 7.813505 2.987875 4.299690 16 C 5.211777 1.353031 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610054 2.753478 3.645580 18 C 2.536694 6.244595 9.935618 4.328061 5.669018 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809631 3.367913 5.782854 4.225866 1.342880 22 C 1.716806 5.992025 10.115677 5.054762 5.811228 23 C 7.466647 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622744 11.090074 5.126007 6.663000 25 C 7.005418 4.981726 6.184929 4.081603 2.085482 26 C 4.705203 8.715015 12.394939 6.497349 7.808586 27 C 4.970298 8.032276 11.015269 4.836778 6.740871 28 C 6.079881 9.986991 13.495267 7.421591 8.845330 29 C 6.288641 9.395392 12.235315 6.015411 7.915677 30 C 6.759824 10.292419 13.422925 7.214649 8.892849 31 C 8.194243 11.690381 14.688104 8.451431 10.151100 32 H 2.793711 2.403870 6.051804 3.302107 4.047824 33 H 3.273673 3.865684 7.412433 2.531469 2.079010 34 H 3.199753 2.277824 6.434237 3.347908 2.061009 35 H 4.393193 4.995821 6.931922 2.490731 5.181116 36 H 4.824827 4.002500 5.448208 3.092613 5.134732 37 H 3.899067 4.710869 7.070241 3.825007 5.915945 38 H 5.158966 4.537572 6.337803 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922848 40 H 6.935427 2.581013 2.606578 5.831134 4.981809 41 H 8.315987 5.190557 2.588100 4.773247 5.439620 42 H 5.661323 2.944503 5.835832 4.871677 2.129410 43 H 2.453881 6.796435 11.073648 6.086769 6.607562 44 H 7.963896 5.981781 6.604999 4.685681 3.126034 45 H 4.432967 8.691956 12.632992 6.992751 8.047735 46 H 4.894653 7.403097 10.085799 3.900446 6.063380 47 H 6.784591 10.851966 14.493272 8.464242 9.762359 48 H 7.113975 9.871688 12.354615 6.178101 8.226055 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902686 12.985813 0.000000 10 C 3.205333 2.970246 4.412366 10.351129 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566366 2.425563 3.601388 10.410767 1.547609 13 C 4.643621 3.297732 4.153465 11.780602 1.531774 14 C 2.987990 5.397706 6.898526 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078375 4.235203 12.891531 2.562598 17 C 5.449508 3.635228 4.542449 12.150154 2.549900 18 C 1.380016 6.078978 7.825421 6.863330 4.397175 19 C 6.835043 4.971994 4.698929 14.184701 3.855128 20 C 6.786622 4.604019 4.979393 13.503172 3.841003 21 C 6.079018 2.198654 1.320684 12.456313 3.526888 22 C 2.314559 6.480227 7.924095 7.766404 4.755467 23 C 7.359869 5.167323 5.032535 14.436650 4.321898 24 C 2.458056 6.843442 8.752872 5.388561 5.513376 25 C 6.515964 1.322263 1.354851 12.049962 4.072489 26 C 3.737742 8.043831 9.864795 4.831550 6.804795 27 C 2.835344 6.651597 8.744753 4.834892 5.564810 28 C 4.874567 8.926777 10.836598 3.508616 7.905921 29 C 4.219614 7.691474 9.824783 3.511104 6.863625 30 C 5.067176 8.769297 10.818373 2.596150 7.931466 31 C 6.471570 9.923999 11.998190 1.157623 9.260205 32 H 3.327837 4.937878 5.917113 10.937141 2.141791 33 H 3.002250 2.717939 4.206452 9.429664 2.157012 34 H 3.964609 3.301471 3.915741 11.013548 2.200144 35 H 2.736643 5.324760 7.090384 9.246025 2.805020 36 H 4.026039 5.483465 6.792520 11.004286 2.764260 37 H 3.218080 6.405810 7.851967 10.085264 3.493645 38 H 3.784056 2.055597 4.157057 9.697107 1.936053 39 H 5.210008 3.597032 4.929407 11.436024 2.718803 40 H 7.577494 5.771724 5.174006 15.033766 4.716347 41 H 7.525436 5.224022 5.630755 13.908296 4.716928 42 H 6.375706 3.225888 2.152638 13.013003 3.915713 43 H 3.356719 7.309260 8.648340 7.730726 5.766030 44 H 7.252700 2.101676 2.149233 12.298727 4.911057 45 H 4.091028 8.444803 10.107039 5.636525 7.095199 46 H 2.457833 5.881266 8.038458 5.657044 4.774011 47 H 5.840960 9.887217 11.734302 3.484614 8.890309 48 H 4.855243 7.832907 10.030413 3.488475 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488806 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215828 19 C 4.443189 4.373028 2.449141 4.878718 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798993 2.529501 3.432462 6.006843 5.383480 22 C 3.914182 4.486461 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536393 7.009760 5.305169 3.583005 25 C 5.598205 3.471375 4.013406 6.513576 6.174339 26 C 6.157036 6.686665 8.308597 6.563312 4.720355 27 C 5.212388 5.775208 7.007565 5.349920 4.119443 28 C 7.349312 7.819744 9.410523 7.634263 5.969770 29 C 6.575057 7.053785 8.279946 6.615458 5.505193 30 C 7.528947 7.979805 9.398252 7.657094 6.297704 31 C 8.912520 9.315680 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901273 40 H 5.164356 5.043937 3.425743 5.676782 6.473864 41 H 5.594656 5.741796 3.423487 5.334120 6.994420 42 H 4.941547 2.862909 3.749474 6.235363 5.514700 43 H 4.949763 5.344540 7.149273 5.826937 3.494838 44 H 6.458266 4.454276 4.801499 7.240116 7.034436 45 H 6.335092 6.866018 8.578380 6.859863 4.841222 46 H 4.560327 5.158822 6.151014 4.602014 3.712579 47 H 8.289513 8.732492 10.400803 8.605189 6.867506 48 H 7.044915 7.487032 8.529250 6.954232 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394170 4.197582 6.839884 4.125339 4.818379 22 C 6.637257 7.242007 1.368108 7.991671 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527232 4.172321 7.361969 5.128013 4.806498 26 C 9.113400 9.103343 2.508848 10.476015 10.470326 27 C 8.079069 7.506724 2.481873 9.378414 8.881036 28 C 10.306381 10.094894 3.779219 11.661053 11.474069 29 C 9.400938 8.676622 3.761310 10.682301 10.038918 30 C 10.435761 9.905006 4.267205 11.755365 11.279621 31 C 11.788894 11.129901 5.705714 13.093351 12.493638 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626679 5.449166 5.724482 34 H 2.942637 4.214240 4.642637 4.232652 5.214967 35 H 4.577628 3.786323 4.055880 5.598623 4.952848 36 H 3.417952 2.943271 5.331435 4.193482 3.797782 37 H 4.595761 4.579257 4.296014 5.552202 5.533386 38 H 3.969430 2.874381 4.901452 5.023336 4.187872 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323661 4.700015 7.061390 3.989038 5.211880 43 H 7.551027 8.276480 2.211950 8.896371 9.535871 44 H 5.402230 4.693564 8.106446 5.875236 5.211919 45 H 9.239814 9.497021 2.735936 10.604701 10.837895 46 H 7.305307 6.537653 2.666694 8.560537 7.901789 47 H 11.245056 11.129996 4.657203 12.608255 12.507579 48 H 9.738727 8.758997 4.631821 10.965087 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763862 8.815013 0.000000 24 C 7.894088 2.538501 9.762657 0.000000 25 C 2.088158 7.684526 5.228550 8.128331 0.000000 26 C 8.980086 3.028770 11.066722 1.400548 9.295057 27 C 8.047145 3.765220 9.704332 1.400289 7.931203 28 C 10.048147 4.410189 12.167557 2.421230 10.159173 29 C 9.221513 4.947472 10.938259 2.420435 8.923985 30 C 10.157333 5.207354 12.109942 2.792413 9.990672 31 C 11.415349 6.621861 13.386673 4.230940 11.103752 32 H 4.775943 4.234028 4.824286 5.696455 5.927208 33 H 3.249912 3.800398 6.104908 4.647112 3.886485 34 H 2.646204 4.410899 5.194182 5.927458 4.133392 35 H 6.317109 4.857266 5.723637 4.842778 6.503513 36 H 5.993551 5.800003 4.322663 6.365261 6.457591 37 H 6.880166 4.686023 5.939096 5.334318 7.534554 38 H 3.771899 5.611250 5.075617 5.596462 3.255610 39 H 4.695359 7.212741 3.374477 7.350504 4.263943 40 H 4.572084 8.505806 2.162048 9.972979 5.820631 41 H 5.659597 9.383924 2.139944 9.782491 5.328601 42 H 1.081186 6.830476 4.884103 8.231082 3.149098 43 H 7.528462 1.079716 9.783714 2.942530 8.467946 44 H 3.131976 8.537500 5.763338 8.743884 1.080287 45 H 9.133758 2.734610 11.312906 2.160692 9.671296 46 H 7.397629 4.023478 8.789966 2.144554 7.166153 47 H 10.926200 5.077212 13.163927 3.406425 11.098870 48 H 9.545833 5.889419 11.089655 3.405707 9.021146 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755035 4.909006 6.846513 6.150375 7.016346 34 H 6.962531 6.385373 8.189904 7.704146 8.516597 35 H 6.162574 4.636090 7.099731 5.818014 6.952364 36 H 7.643257 6.328613 8.696055 7.561433 8.660592 37 H 6.466096 5.532100 7.557668 6.772055 7.691289 38 H 6.936978 5.226528 7.792172 6.311387 7.520283 39 H 8.741370 6.936248 9.624969 8.014151 9.302237 40 H 11.144687 10.212322 12.378212 11.543045 12.560931 41 H 11.163373 9.420715 12.093971 10.500035 11.792794 42 H 9.247425 8.547080 10.396163 9.777041 10.636714 43 H 2.923152 4.302702 4.254190 5.302111 5.282170 44 H 9.916571 8.402510 10.679067 9.285026 10.390053 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339920 3.341167 0.000000 34 H 9.893789 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943486 2.509401 4.736684 4.532748 1.778523 37 H 9.003755 2.491902 4.900985 4.835081 1.775137 38 H 8.697810 4.037876 2.548376 3.499531 3.434279 39 H 10.458430 4.277046 4.511725 4.671530 3.439441 40 H 13.925413 4.518388 6.127528 4.698697 6.488559 41 H 12.943046 5.762691 6.580691 6.223678 5.501806 42 H 11.942036 4.683712 3.643009 2.539144 6.703824 43 H 6.625251 5.171890 4.617353 5.172899 5.919776 44 H 11.413943 6.866889 4.775142 5.184956 7.118382 45 H 4.588770 6.832752 5.972455 6.974398 6.619835 46 H 4.605526 5.574605 4.396631 5.879935 3.792258 47 H 2.671226 8.955808 7.747464 9.034547 8.115550 48 H 2.672554 8.056058 6.631193 8.241832 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052540 4.605687 2.415215 0.000000 40 H 5.022573 6.229377 5.996728 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506494 4.295010 42 H 6.219127 6.998031 4.581583 5.354646 4.198503 43 H 6.846023 5.664852 6.588529 8.267685 9.343636 44 H 7.141378 8.294931 3.774567 4.628941 6.596024 45 H 7.947523 6.666739 7.464441 9.246997 11.185453 46 H 5.504998 4.936334 4.299035 5.911041 9.446111 47 H 9.679192 8.465198 8.829134 10.685876 13.288408 48 H 7.813011 7.194257 6.398732 7.991249 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138579 0.000000 43 H 10.425418 7.478769 0.000000 44 H 5.536357 4.164859 9.324054 0.000000 45 H 11.601786 9.278555 2.277351 10.372133 0.000000 46 H 8.396537 7.964900 4.766847 7.606892 4.292403 47 H 13.148093 11.227571 4.714398 11.628716 2.464817 48 H 10.444482 10.192815 6.321587 9.266699 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956110408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. 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 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3364 2957. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000030 -0.000002987 -0.000001641 2 9 -0.000000054 -0.000002268 -0.000001140 3 9 0.000000101 0.000001157 -0.000001377 4 8 0.000000041 0.000001376 0.000000438 5 7 -0.000000113 -0.000001020 0.000002302 6 7 0.000000124 -0.000000178 -0.000001041 7 7 -0.000000180 0.000000295 0.000003282 8 7 -0.000000380 -0.000001150 0.000003869 9 7 0.000000077 0.000002579 0.000001513 10 6 -0.000000057 0.000000010 -0.000000183 11 6 0.000000066 -0.000000396 -0.000001717 12 6 -0.000000164 -0.000001272 0.000001005 13 6 -0.000000002 0.000000302 -0.000000458 14 6 0.000000219 0.000000992 -0.000002754 15 6 -0.000000086 -0.000001015 -0.000001375 16 6 0.000000055 -0.000000833 -0.000001027 17 6 0.000000174 0.000001800 -0.000000242 18 6 0.000000095 -0.000001089 -0.000000722 19 6 0.000000122 -0.000000584 -0.000001189 20 6 0.000000146 0.000002108 -0.000000669 21 6 -0.000000227 -0.000001922 0.000002763 22 6 -0.000000075 -0.000002534 -0.000001170 23 6 0.000000089 0.000000882 -0.000001074 24 6 -0.000000024 -0.000000298 -0.000000353 25 6 -0.000000209 0.000000080 0.000003982 26 6 -0.000000110 -0.000001089 -0.000000367 27 6 0.000000054 0.000001199 0.000000294 28 6 0.000000049 -0.000000324 0.000000082 29 6 0.000000031 0.000001985 0.000000662 30 6 0.000000021 0.000001177 0.000000668 31 6 -0.000000042 0.000001914 0.000001162 32 1 0.000000089 -0.000001315 -0.000002253 33 1 -0.000000182 -0.000001303 0.000001389 34 1 -0.000000119 -0.000002393 0.000000475 35 1 0.000000226 0.000001879 -0.000002259 36 1 0.000000259 0.000001427 -0.000002998 37 1 0.000000273 0.000000634 -0.000003861 38 1 -0.000000003 0.000001437 0.000001456 39 1 0.000000109 0.000002713 -0.000000029 40 1 0.000000010 -0.000001529 -0.000001596 41 1 0.000000176 0.000003243 -0.000000558 42 1 -0.000000275 -0.000002956 0.000002228 43 1 -0.000000134 -0.000003508 -0.000001058 44 1 -0.000000258 0.000000986 0.000004941 45 1 -0.000000052 -0.000002241 -0.000000801 46 1 0.000000073 0.000001823 0.000000234 47 1 -0.000000053 -0.000000941 0.000000062 48 1 0.000000089 0.000003147 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004941 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 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= 4.55D-11 DEPred=-3.83D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00298 0.00385 0.00616 0.00759 Eigenvalues --- 0.00880 0.01148 0.01309 0.01513 0.01539 Eigenvalues --- 0.01741 0.01838 0.01944 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02184 0.02190 0.02200 Eigenvalues --- 0.02210 0.02215 0.02232 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02328 0.02477 Eigenvalues --- 0.02515 0.02781 0.02877 0.03363 0.04057 Eigenvalues --- 0.04711 0.04906 0.05280 0.05542 0.05649 Eigenvalues --- 0.05675 0.05900 0.06055 0.06611 0.06692 Eigenvalues --- 0.07605 0.08258 0.08474 0.09315 0.12667 Eigenvalues --- 0.14732 0.15595 0.15954 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16020 Eigenvalues --- 0.16067 0.16107 0.16264 0.16788 0.17351 Eigenvalues --- 0.17809 0.19897 0.21324 0.21980 0.22303 Eigenvalues --- 0.22648 0.23183 0.23499 0.24100 0.24154 Eigenvalues --- 0.24495 0.24868 0.24947 0.25036 0.25127 Eigenvalues --- 0.25844 0.25967 0.26298 0.26741 0.27919 Eigenvalues --- 0.28760 0.28963 0.29482 0.30322 0.31700 Eigenvalues --- 0.32700 0.33461 0.34134 0.34457 0.34551 Eigenvalues --- 0.34564 0.34585 0.34853 0.35193 0.35285 Eigenvalues --- 0.35470 0.35487 0.35563 0.35636 0.35641 Eigenvalues --- 0.35718 0.35934 0.36114 0.36166 0.36492 Eigenvalues --- 0.38106 0.40080 0.41733 0.42299 0.42926 Eigenvalues --- 0.43299 0.44079 0.44915 0.45879 0.46676 Eigenvalues --- 0.46701 0.46870 0.47536 0.47563 0.47960 Eigenvalues --- 0.48271 0.49630 0.50302 0.51921 0.52847 Eigenvalues --- 0.53259 0.53950 0.56580 0.57579 0.61982 Eigenvalues --- 0.64701 0.78568 1.31413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.66748988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92612453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00001 -0.00001 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 1.05205 -0.00000 0.00000 -0.00001 -0.00001 1.05204 D12 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D13 1.96214 -0.00000 0.00000 -0.00002 -0.00002 1.96212 D14 -2.24657 -0.00000 0.00000 -0.00002 -0.00002 -2.24659 D15 -0.17486 -0.00000 0.00000 -0.00002 -0.00002 -0.17488 D16 -0.02136 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12767 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00000 -0.00000 -0.90656 D31 1.24125 -0.00000 0.00000 -0.00000 -0.00000 1.24125 D32 -2.99130 0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 -0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 0.00000 0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289 D64 -1.27583 0.00000 0.00000 -0.00000 -0.00000 -1.27583 D65 -2.26158 0.00000 0.00000 0.00000 0.00000 -2.26158 D66 0.88288 -0.00000 0.00000 -0.00000 -0.00000 0.88288 D67 -0.17225 0.00000 0.00000 0.00000 0.00000 -0.17225 D68 2.97221 -0.00000 0.00000 -0.00000 -0.00000 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95250 0.00000 0.00000 0.00003 0.00003 -2.95248 D90 0.18952 0.00000 0.00000 0.00003 0.00003 0.18955 D91 0.19917 0.00000 0.00000 0.00003 0.00003 0.19920 D92 -2.94199 0.00000 0.00000 0.00003 0.00003 -2.94196 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.905598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575281 2.611112 2 9 0 -3.549015 -0.892827 1.752686 3 9 0 -6.948404 -0.977031 -1.461326 4 8 0 -0.786723 0.285430 -1.240530 5 7 0 -2.176574 2.001764 0.771955 6 7 0 1.562167 -1.048762 0.241945 7 7 0 -1.970188 2.735665 -0.340502 8 7 0 -3.793257 3.475005 0.761690 9 7 0 8.674541 0.822543 -1.718249 10 6 0 -1.503633 -0.190088 -0.129146 11 6 0 -0.871356 -1.552360 0.278029 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777682 -2.496307 -0.923302 15 6 0 0.491060 -1.368093 0.895008 16 6 0 -3.933643 -0.747349 0.463659 17 6 0 -3.427256 -0.257160 -1.801619 18 6 0 2.658345 -0.942790 1.073575 19 6 0 -5.271762 -0.946248 0.173249 20 6 0 -4.761807 -0.448901 -2.146726 21 6 0 -3.273815 2.445876 1.406112 22 6 0 2.401166 -1.189164 2.394514 23 6 0 -5.660469 -0.789923 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963033 3.608049 -0.300690 26 6 0 5.147296 -0.667910 1.228101 27 6 0 4.015776 -0.122122 -0.835241 28 6 0 6.361368 -0.307433 0.665608 29 6 0 5.226184 0.239276 -1.407629 30 6 0 6.402986 0.149090 -0.656886 31 6 0 7.661388 0.522234 -1.245570 32 1 0 -1.530174 -1.985194 1.038826 33 1 0 -0.318856 1.128056 1.100285 34 1 0 -1.690832 0.404718 1.980782 35 1 0 -0.106672 -2.071763 -1.670555 36 1 0 -1.762969 -2.646165 -1.370742 37 1 0 -0.385890 -3.465411 -0.607121 38 1 0 -1.007177 1.226948 -1.351375 39 1 0 -2.700789 0.003010 -2.562543 40 1 0 -5.980663 -1.210163 0.947693 41 1 0 -5.109336 -0.338281 -3.166638 42 1 0 -3.641019 1.995450 2.317836 43 1 0 3.078624 -1.157038 3.234636 44 1 0 -3.084645 4.365029 -1.061749 45 1 0 5.127628 -1.037436 2.247896 46 1 0 3.095201 -0.057284 -1.403579 47 1 0 7.278743 -0.382220 1.238578 48 1 0 5.267625 0.592342 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969739 3.350236 6.052365 2.987906 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854360 7 N 5.886812 4.476615 6.310546 2.866059 1.348617 8 N 7.035494 4.485498 5.892146 4.818871 2.187283 9 N 9.349405 12.822059 15.728347 9.488531 11.195462 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566916 2.870809 6.372482 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415933 2.829039 14 C 3.956148 4.172810 6.377733 2.799781 5.006340 15 C 1.746747 4.157366 7.813506 2.987873 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244598 9.935619 4.328060 5.669022 19 C 6.519917 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809640 3.367906 5.782828 4.225857 1.342880 22 C 1.716806 5.992029 10.115679 5.054761 5.811233 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663004 25 C 7.005421 4.981728 6.184919 4.081596 2.085482 26 C 4.705202 8.715022 12.394940 6.497352 7.808605 27 C 4.970296 8.032273 11.015267 4.836772 6.740859 28 C 6.079880 9.986997 13.495268 7.421594 8.845347 29 C 6.288640 9.395390 12.235313 6.015406 7.915667 30 C 6.759823 10.292421 13.422924 7.214648 8.892853 31 C 8.194242 11.690383 14.688103 8.451431 10.151104 32 H 2.793712 2.403867 6.051807 3.302107 4.047824 33 H 3.273676 3.865685 7.412432 2.531468 2.079010 34 H 3.199759 2.277827 6.434237 3.347908 2.061010 35 H 4.393192 4.995817 6.931920 2.490732 5.181117 36 H 4.824827 4.002493 5.448206 3.092614 5.134731 37 H 3.899066 4.710863 7.070240 3.825008 5.915945 38 H 5.158963 4.537575 6.337807 0.973316 2.544869 39 H 6.411977 4.488119 4.496153 2.343316 3.922843 40 H 6.935431 2.581013 2.606577 5.831134 4.981812 41 H 8.315990 5.190556 2.588100 4.773247 5.439616 42 H 5.661335 2.944487 5.835795 4.871667 2.129410 43 H 2.453881 6.796439 11.073651 6.086767 6.607567 44 H 7.963898 5.981784 6.604991 4.685674 3.126034 45 H 4.432968 8.691966 12.632993 6.992756 8.047764 46 H 4.894651 7.403090 10.085796 3.900432 6.063352 47 H 6.784592 10.851975 14.493274 8.464247 9.762384 48 H 7.113973 9.871684 12.354612 6.178093 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902682 12.985825 0.000000 10 C 3.205333 2.970248 4.412355 10.351130 0.000000 11 C 2.485347 4.469583 5.834881 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410771 1.547609 13 C 4.643621 3.297739 4.153445 11.780602 1.531774 14 C 2.987990 5.397709 6.898512 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078384 4.235187 12.891532 2.562598 17 C 5.449508 3.635232 4.542419 12.150153 2.549900 18 C 1.380016 6.078977 7.825430 6.863330 4.397177 19 C 6.835043 4.972003 4.698907 14.184701 3.855128 20 C 6.786621 4.604024 4.979358 13.503170 3.841003 21 C 6.079022 2.198654 1.320684 12.456326 3.526878 22 C 2.314560 6.480226 7.924107 7.766403 4.755468 23 C 7.359869 5.167330 5.032505 14.436649 4.321898 24 C 2.458056 6.843441 8.752883 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049965 4.072483 26 C 3.737740 8.043844 9.864825 4.831550 6.804800 27 C 2.835346 6.651578 8.744742 4.834892 5.564807 28 C 4.874566 8.926788 10.836627 3.508616 7.905925 29 C 4.219616 7.691456 9.824775 3.511104 6.863622 30 C 5.067176 8.769294 10.818384 2.596150 7.931467 31 C 6.471570 9.923995 11.998201 1.157623 9.260206 32 H 3.327837 4.937880 5.917104 10.937141 2.141791 33 H 3.002255 2.717935 4.206457 9.429669 2.157012 34 H 3.964614 3.301471 3.915742 11.013553 2.200144 35 H 2.736642 5.324763 7.090371 9.246025 2.805021 36 H 4.026038 5.483469 6.792501 11.004286 2.764259 37 H 3.218079 6.405813 7.851954 10.085265 3.493645 38 H 3.784053 2.055597 4.157048 9.697103 1.936054 39 H 5.210007 3.597033 4.929378 11.436022 2.718803 40 H 7.577494 5.771734 5.173988 15.033767 4.716348 41 H 7.525435 5.224025 5.630718 13.908293 4.716928 42 H 6.375711 3.225888 2.152638 13.013021 3.915701 43 H 3.356719 7.309258 8.648355 7.730724 5.766030 44 H 7.252697 2.101676 2.149233 12.298726 4.911053 45 H 4.091024 8.444826 10.107083 5.636526 7.095206 46 H 2.457838 5.881230 8.038427 5.657044 4.774001 47 H 5.840958 9.887235 11.734342 3.484613 8.890315 48 H 4.855246 7.832878 10.030391 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397531 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798986 2.529501 3.432443 6.006832 5.383481 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598200 3.471374 4.013398 6.513568 6.174337 26 C 6.157034 6.686680 8.308600 6.563303 4.720354 27 C 5.212390 5.775201 7.007562 5.349930 4.119445 28 C 7.349311 7.819758 9.410527 7.634255 5.969769 29 C 6.575059 7.053779 8.279943 6.615467 5.505195 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205175 3.013705 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240238 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724735 38 H 3.224586 2.440770 2.697633 3.754803 3.745022 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164355 5.043938 3.425743 5.676778 6.473865 41 H 5.594657 5.741794 3.423487 5.334122 6.994421 42 H 4.941538 2.862908 3.749450 6.235347 5.514702 43 H 4.949763 5.344544 7.149275 5.826937 3.494838 44 H 6.458262 4.454275 4.801493 7.240109 7.034434 45 H 6.335087 6.866041 8.578385 6.859846 4.841219 46 H 4.560332 5.158803 6.151007 4.602035 3.712582 47 H 8.289511 8.732512 10.400808 8.605177 6.867504 48 H 7.044919 7.487019 8.529245 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394153 4.197557 6.839895 4.125318 4.818351 22 C 6.637259 7.242008 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527229 4.172306 7.361972 5.128008 4.806483 26 C 9.113405 9.103344 2.508848 10.476018 10.470327 27 C 8.079067 7.506721 2.481873 9.378411 8.881033 28 C 10.306385 10.094895 3.779219 11.661056 11.474069 29 C 9.400935 8.676619 3.761310 10.682299 10.038915 30 C 10.435762 9.905004 4.267204 11.755365 11.279619 31 C 11.788895 11.129900 5.705713 13.093351 12.493636 32 H 2.764008 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472362 3.626685 5.449166 5.724481 34 H 2.942639 4.214239 4.642644 4.232652 5.214966 35 H 4.577625 3.786323 4.055879 5.598620 4.952848 36 H 3.417946 2.943272 5.331434 4.193477 3.797782 37 H 4.595757 4.579259 4.296013 5.552198 5.533387 38 H 3.969433 2.874384 4.901448 5.023340 4.187875 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323634 4.699985 7.061404 3.989005 5.211844 43 H 7.551030 8.276480 2.211949 8.896374 9.535873 44 H 5.402229 4.693551 8.106447 5.875233 5.211906 45 H 9.239820 9.497023 2.735936 10.604706 10.837896 46 H 7.305300 6.537648 2.666694 8.560532 7.901785 47 H 11.245062 11.129998 4.657203 12.608260 12.507580 48 H 9.738723 8.758992 4.631820 10.965083 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763836 8.815015 0.000000 24 C 7.894100 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228539 8.128335 0.000000 26 C 8.980115 3.028772 11.066724 1.400548 9.295078 27 C 8.047137 3.765217 9.704329 1.400289 7.931186 28 C 10.048175 4.410189 12.167559 2.421230 10.159193 29 C 9.221508 4.947470 10.938257 2.420434 8.923969 30 C 10.157345 5.207353 12.109941 2.792413 9.990675 31 C 11.415361 6.621860 13.386672 4.230940 11.103755 32 H 4.775936 4.234028 4.824288 5.696455 5.927204 33 H 3.249917 3.800403 6.104908 4.647118 3.886485 34 H 2.646206 4.410905 5.194182 5.927464 4.133393 35 H 6.317099 4.857265 5.723635 4.842777 6.503506 36 H 5.993534 5.800002 4.322661 6.365260 6.457582 37 H 6.880155 4.686021 5.939095 5.334317 7.534548 38 H 3.771892 5.611246 5.075621 5.596459 3.255603 39 H 4.695336 7.212742 3.374476 7.350503 4.263925 40 H 4.572067 8.505809 2.162048 9.972981 5.820629 41 H 5.659568 9.383926 2.139944 9.782490 5.328583 42 H 1.081186 6.830494 4.884067 8.231098 3.149098 43 H 7.528477 1.079716 9.783717 2.942529 8.467952 44 H 3.131976 8.537502 5.763330 8.743885 1.080287 45 H 9.133800 2.734614 11.312909 2.160692 9.671330 46 H 7.397603 4.023474 8.789962 2.144554 7.166117 47 H 10.926238 5.077214 13.163929 3.406425 11.098899 48 H 9.545816 5.889416 11.089651 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522087 8.388422 33 H 5.755055 4.908996 6.846530 6.150368 7.016351 34 H 6.962547 6.385368 8.189919 7.704142 8.516603 35 H 6.162564 4.636101 7.099723 5.818023 6.952363 36 H 7.643248 6.328622 8.696048 7.561441 8.660592 37 H 6.466081 5.532114 7.557656 6.772068 7.691289 38 H 6.936982 5.226514 7.792176 6.311375 7.520279 39 H 8.741371 6.936244 9.624969 8.014147 9.302235 40 H 11.144692 10.212321 12.378216 11.543043 12.560932 41 H 11.163373 9.420712 12.093970 10.500032 11.792792 42 H 9.247459 8.547077 10.396195 9.777041 10.636731 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916590 8.402489 10.679084 9.285007 10.390053 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339925 3.341167 0.000000 34 H 9.893794 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532748 1.778523 37 H 9.003756 2.491901 4.900987 4.835082 1.775137 38 H 8.697806 4.037876 2.548372 3.499530 3.434280 39 H 10.458428 4.277049 4.511723 4.671529 3.439443 40 H 13.925414 4.518388 6.127529 4.698698 6.488555 41 H 12.943043 5.762694 6.580690 6.223677 5.501806 42 H 11.942053 4.683701 3.643016 2.539146 6.703811 43 H 6.625249 5.171890 4.617357 5.172905 5.919775 44 H 11.413943 6.866886 4.775141 5.184956 7.118375 45 H 4.588771 6.832746 5.972483 6.974421 6.619817 46 H 4.605526 5.574609 4.396606 5.879919 3.792281 47 H 2.671225 8.955805 7.747488 9.034567 8.115538 48 H 2.672553 8.056062 6.631178 8.241822 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052544 4.605690 2.415218 0.000000 40 H 5.022568 6.229372 5.996732 4.954909 0.000000 41 H 4.444069 6.216190 4.751088 2.506493 4.295010 42 H 6.219105 6.998017 4.581575 5.354619 4.198473 43 H 6.846023 5.664852 6.588525 8.267685 9.343641 44 H 7.141369 8.294924 3.774561 4.628924 6.596025 45 H 7.947507 6.666713 7.464450 9.246998 11.185459 46 H 5.505016 4.936363 4.299009 5.911035 9.446106 47 H 9.679181 8.465180 8.829141 10.685877 13.288414 48 H 7.813025 7.194278 6.398713 7.991244 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138543 0.000000 43 H 10.425419 7.478790 0.000000 44 H 5.536340 4.164860 9.324057 0.000000 45 H 11.601785 9.278602 2.277362 10.372165 0.000000 46 H 8.396533 7.964879 4.766840 7.606852 4.292403 47 H 13.148093 11.227614 4.714402 11.628744 2.464818 48 H 10.444478 10.192803 6.321581 9.266664 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960125629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 6.22D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 -0.000002942 -0.000001583 2 9 -0.000000008 -0.000002292 -0.000000995 3 9 0.000000219 0.000001169 -0.000001351 4 8 0.000000063 0.000001267 0.000000409 5 7 -0.000000326 -0.000001212 0.000002301 6 7 -0.000000115 -0.000000216 -0.000000838 7 7 -0.000000212 0.000000097 0.000002848 8 7 -0.000000035 -0.000001177 0.000003953 9 7 -0.000000074 0.000002538 0.000001590 10 6 0.000000150 0.000000053 -0.000000206 11 6 0.000000107 -0.000000388 -0.000001682 12 6 0.000000016 -0.000001352 0.000000993 13 6 0.000000112 0.000000371 -0.000000476 14 6 0.000000212 0.000000966 -0.000002792 15 6 0.000000276 -0.000000953 -0.000001581 16 6 -0.000000026 -0.000000823 -0.000000849 17 6 -0.000000043 0.000001798 -0.000000572 18 6 -0.000000102 -0.000001013 -0.000000947 19 6 -0.000000089 -0.000000597 -0.000001369 20 6 0.000000157 0.000002091 -0.000000607 21 6 -0.000000380 -0.000001622 0.000002705 22 6 -0.000000027 -0.000002663 -0.000001059 23 6 0.000000114 0.000000905 -0.000001074 24 6 0.000000053 -0.000000315 -0.000000255 25 6 -0.000000391 0.000000188 0.000004331 26 6 0.000000038 -0.000000997 -0.000000379 27 6 0.000000017 0.000001206 0.000000088 28 6 -0.000000159 -0.000000365 0.000000300 29 6 -0.000000049 0.000001895 0.000000640 30 6 -0.000000064 0.000001178 0.000000660 31 6 0.000000338 0.000002025 0.000000979 32 1 0.000000036 -0.000001315 -0.000002194 33 1 -0.000000095 -0.000001291 0.000001425 34 1 -0.000000203 -0.000002431 0.000000529 35 1 0.000000236 0.000001893 -0.000002251 36 1 0.000000242 0.000001407 -0.000003005 37 1 0.000000269 0.000000662 -0.000003871 38 1 -0.000000079 0.000001493 0.000001485 39 1 0.000000163 0.000002732 -0.000000004 40 1 0.000000055 -0.000001525 -0.000001562 41 1 0.000000208 0.000003238 -0.000000512 42 1 -0.000000265 -0.000002921 0.000002186 43 1 -0.000000057 -0.000003509 -0.000000985 44 1 -0.000000249 0.000000948 0.000004971 45 1 -0.000000057 -0.000002186 -0.000000744 46 1 0.000000085 0.000001756 0.000000209 47 1 -0.000000017 -0.000000876 0.000000117 48 1 0.000000094 0.000003108 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000100 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= -4.14D-11 DEPred=-9.91D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00108 0.00339 0.00452 0.00673 0.00783 Eigenvalues --- 0.00919 0.01143 0.01368 0.01517 0.01542 Eigenvalues --- 0.01766 0.01848 0.01947 0.02098 0.02122 Eigenvalues --- 0.02150 0.02157 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02289 0.02338 0.02491 Eigenvalues --- 0.02518 0.02787 0.02886 0.03409 0.04055 Eigenvalues --- 0.04717 0.04906 0.05287 0.05547 0.05649 Eigenvalues --- 0.05685 0.05905 0.06085 0.06728 0.06830 Eigenvalues --- 0.07650 0.08430 0.08464 0.09335 0.12684 Eigenvalues --- 0.14705 0.15666 0.15951 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16019 Eigenvalues --- 0.16072 0.16108 0.16274 0.16776 0.17427 Eigenvalues --- 0.17780 0.20003 0.21358 0.21982 0.22311 Eigenvalues --- 0.22641 0.23259 0.23527 0.24093 0.24183 Eigenvalues --- 0.24436 0.24836 0.24947 0.25023 0.25133 Eigenvalues --- 0.25938 0.26013 0.26207 0.26744 0.27945 Eigenvalues --- 0.28904 0.29119 0.29502 0.30499 0.31705 Eigenvalues --- 0.32786 0.33473 0.34169 0.34459 0.34546 Eigenvalues --- 0.34559 0.34586 0.34818 0.35158 0.35297 Eigenvalues --- 0.35472 0.35489 0.35564 0.35635 0.35645 Eigenvalues --- 0.35722 0.35939 0.36099 0.36202 0.36460 Eigenvalues --- 0.38177 0.40144 0.41703 0.42334 0.42952 Eigenvalues --- 0.43298 0.44097 0.45035 0.45889 0.46689 Eigenvalues --- 0.46721 0.46919 0.47552 0.47573 0.47930 Eigenvalues --- 0.48301 0.49727 0.50537 0.52295 0.52863 Eigenvalues --- 0.53320 0.53985 0.56727 0.58194 0.62063 Eigenvalues --- 0.64743 0.78990 1.31492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.90778798D-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: 0.26124 0.73876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.688795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575286 2.611108 2 9 0 -3.549014 -0.892828 1.752684 3 9 0 -6.948406 -0.977031 -1.461325 4 8 0 -0.786725 0.285430 -1.240533 5 7 0 -2.176574 2.001761 0.771956 6 7 0 1.562167 -1.048763 0.241942 7 7 0 -1.970194 2.735661 -0.340502 8 7 0 -3.793244 3.475016 0.761710 9 7 0 8.674542 0.822544 -1.718245 10 6 0 -1.503634 -0.190089 -0.129150 11 6 0 -0.871357 -1.552362 0.278023 12 6 0 -1.367116 0.826947 1.029338 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777682 -2.496307 -0.923310 15 6 0 0.491059 -1.368096 0.895003 16 6 0 -3.933643 -0.747348 0.463657 17 6 0 -3.427258 -0.257161 -1.801621 18 6 0 2.658343 -0.942791 1.073574 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761809 -0.448901 -2.146727 21 6 0 -3.273803 2.445882 1.406126 22 6 0 2.401163 -1.189168 2.394512 23 6 0 -5.660471 -0.789923 -1.148810 24 6 0 3.961479 -0.574992 0.488682 25 6 0 -2.963032 3.608053 -0.300678 26 6 0 5.147292 -0.667888 1.228109 27 6 0 4.015779 -0.122144 -0.835248 28 6 0 6.361364 -0.307410 0.665617 29 6 0 5.226187 0.239255 -1.407635 30 6 0 6.402985 0.149090 -0.656884 31 6 0 7.661388 0.522235 -1.245567 32 1 0 -1.530176 -1.985197 1.038819 33 1 0 -0.318855 1.128053 1.100282 34 1 0 -1.690830 0.404713 1.980779 35 1 0 -0.106672 -2.071760 -1.670562 36 1 0 -1.762968 -2.646164 -1.370750 37 1 0 -0.385889 -3.465411 -0.607130 38 1 0 -1.007181 1.226948 -1.351378 39 1 0 -2.700791 0.003009 -2.562546 40 1 0 -5.980663 -1.210162 0.947693 41 1 0 -5.109339 -0.338282 -3.166639 42 1 0 -3.641001 1.995458 2.317854 43 1 0 3.078620 -1.157045 3.234635 44 1 0 -3.084646 4.365034 -1.061737 45 1 0 5.127620 -1.037396 2.247911 46 1 0 3.095206 -0.057321 -1.403592 47 1 0 7.278735 -0.382181 1.238594 48 1 0 5.267631 0.592304 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542653 4.240033 6.293558 0.000000 5 N 4.969737 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679638 3.081411 4.854358 7 N 5.886812 4.476610 6.310540 2.866058 1.348616 8 N 7.035488 4.485503 5.892169 4.818879 2.187283 9 N 9.349406 12.822057 15.728349 9.488533 11.195461 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818291 12 C 3.566914 2.870807 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172814 6.377734 2.799781 5.006340 15 C 1.746747 4.157365 7.813505 2.987875 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244595 9.935619 4.328061 5.669020 19 C 6.519913 2.337805 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605204 21 C 5.809634 3.367911 5.782847 4.225863 1.342880 22 C 1.716806 5.992025 10.115677 5.054762 5.811230 23 C 7.466647 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622744 11.090074 5.126007 6.663002 25 C 7.005419 4.981727 6.184926 4.081601 2.085482 26 C 4.705202 8.715016 12.394940 6.497350 7.808592 27 C 4.970297 8.032275 11.015269 4.836778 6.740869 28 C 6.079880 9.986992 13.495268 7.421593 8.845336 29 C 6.288641 9.395392 12.235316 6.015411 7.915676 30 C 6.759824 10.292420 13.422925 7.214650 8.892852 31 C 8.194243 11.690382 14.688105 8.451432 10.151103 32 H 2.793711 2.403868 6.051804 3.302107 4.047824 33 H 3.273675 3.865684 7.412433 2.531469 2.079010 34 H 3.199755 2.277825 6.434237 3.347908 2.061010 35 H 4.393193 4.995820 6.931922 2.490731 5.181116 36 H 4.824827 4.002498 5.448208 3.092613 5.134732 37 H 3.899066 4.710867 7.070241 3.825007 5.915945 38 H 5.158966 4.537573 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935427 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773248 5.439619 42 H 5.661326 2.944499 5.835822 4.871674 2.129410 43 H 2.453881 6.796435 11.073649 6.086769 6.607564 44 H 7.963897 5.981782 6.604996 4.685679 3.126034 45 H 4.432967 8.691958 12.632992 6.992753 8.047743 46 H 4.894653 7.403095 10.085799 3.900443 6.063373 47 H 6.784591 10.851968 14.493273 8.464244 9.762366 48 H 7.113974 9.871687 12.354616 6.178101 8.226051 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902687 12.985818 0.000000 10 C 3.205333 2.970246 4.412363 10.351130 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410769 1.547609 13 C 4.643621 3.297734 4.153459 11.780603 1.531774 14 C 2.987990 5.397707 6.898522 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078377 4.235199 12.891532 2.562597 17 C 5.449509 3.635229 4.542440 12.150155 2.549900 18 C 1.380016 6.078979 7.825424 6.863330 4.397176 19 C 6.835043 4.971996 4.698923 14.184702 3.855128 20 C 6.786622 4.604020 4.979383 13.503173 3.841003 21 C 6.079019 2.198654 1.320684 12.456318 3.526885 22 C 2.314559 6.480228 7.924098 7.766404 4.755467 23 C 7.359869 5.167325 5.032527 14.436650 4.321898 24 C 2.458056 6.843443 8.752876 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049965 4.072487 26 C 3.737742 8.043836 9.864804 4.831551 6.804796 27 C 2.835344 6.651594 8.744752 4.834892 5.564810 28 C 4.874567 8.926781 10.836607 3.508616 7.905922 29 C 4.219614 7.691471 9.824783 3.511104 6.863625 30 C 5.067176 8.769298 10.818378 2.596150 7.931467 31 C 6.471570 9.924000 11.998195 1.157623 9.260206 32 H 3.327837 4.937878 5.917110 10.937141 2.141790 33 H 3.002252 2.717938 4.206453 9.429666 2.157012 34 H 3.964610 3.301471 3.915742 11.013550 2.200144 35 H 2.736643 5.324761 7.090380 9.246025 2.805020 36 H 4.026039 5.483466 6.792515 11.004286 2.764260 37 H 3.218079 6.405811 7.851963 10.085264 3.493645 38 H 3.784056 2.055597 4.157054 9.697107 1.936053 39 H 5.210009 3.597032 4.929398 11.436026 2.718803 40 H 7.577494 5.771727 5.174001 15.033767 4.716347 41 H 7.525437 5.224022 5.630744 13.908297 4.716928 42 H 6.375708 3.225888 2.152638 13.013009 3.915710 43 H 3.356719 7.309261 8.648344 7.730726 5.766030 44 H 7.252700 2.101676 2.149233 12.298729 4.911056 45 H 4.091027 8.444810 10.107051 5.636525 7.095201 46 H 2.457835 5.881258 8.038451 5.657044 4.774009 47 H 5.840959 9.887223 11.734314 3.484614 8.890311 48 H 4.855244 7.832902 10.030409 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397528 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798991 2.529501 3.432457 6.006840 5.383481 22 C 3.914182 4.486463 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536395 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013403 6.513573 6.174339 26 C 6.157036 6.686669 8.308598 6.563310 4.720355 27 C 5.212389 5.775207 7.007565 5.349923 4.119444 28 C 7.349312 7.819748 9.410525 7.634260 5.969770 29 C 6.575057 7.053784 8.279946 6.615460 5.505194 30 C 7.528947 7.979806 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705813 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043937 3.425743 5.676780 6.473864 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941545 2.862908 3.749468 6.235358 5.514700 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458265 4.454275 4.801497 7.240114 7.034435 45 H 6.335091 6.866025 8.578381 6.859859 4.841221 46 H 4.560329 5.158818 6.151013 4.602019 3.712580 47 H 8.289513 8.732498 10.400805 8.605185 6.867505 48 H 7.044916 7.487029 8.529250 6.954235 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394165 4.197575 6.839887 4.125333 4.818371 22 C 6.637257 7.242007 1.368108 7.991671 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527231 4.172316 7.361971 5.128012 4.806493 26 C 9.113401 9.103344 2.508848 10.476016 10.470327 27 C 8.079069 7.506725 2.481873 9.378414 8.881036 28 C 10.306382 10.094896 3.779219 11.661054 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038919 30 C 10.435761 9.905007 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093351 12.493639 32 H 2.764007 3.827941 4.316423 3.978454 4.790758 33 H 4.121786 4.472363 3.626681 5.449166 5.724482 34 H 2.942638 4.214239 4.642639 4.232652 5.214966 35 H 4.577627 3.786323 4.055880 5.598622 4.952848 36 H 3.417950 2.943272 5.331435 4.193481 3.797782 37 H 4.595760 4.579258 4.296014 5.552200 5.533386 38 H 3.969431 2.874382 4.901452 5.023337 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323654 4.700006 7.061394 3.989029 5.211870 43 H 7.551027 8.276480 2.211950 8.896371 9.535872 44 H 5.402229 4.693560 8.106448 5.875235 5.211915 45 H 9.239816 9.497022 2.735936 10.604702 10.837896 46 H 7.305306 6.537653 2.666694 8.560536 7.901789 47 H 11.245057 11.129997 4.657203 12.608256 12.507580 48 H 9.738727 8.758997 4.631821 10.965087 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763855 8.815014 0.000000 24 C 7.894092 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228546 8.128333 0.000000 26 C 8.980094 3.028770 11.066723 1.400548 9.295064 27 C 8.047144 3.765219 9.704332 1.400289 7.931200 28 C 10.048155 4.410189 12.167558 2.421230 10.159180 29 C 9.221513 4.947472 10.938259 2.420435 8.923983 30 C 10.157337 5.207354 12.109942 2.792413 9.990675 31 C 11.415354 6.621861 13.386674 4.230940 11.103755 32 H 4.775941 4.234028 4.824286 5.696455 5.927206 33 H 3.249913 3.800400 6.104908 4.647115 3.886485 34 H 2.646205 4.410900 5.194182 5.927459 4.133392 35 H 6.317106 4.857266 5.723636 4.842778 6.503511 36 H 5.993547 5.800002 4.322663 6.365260 6.457588 37 H 6.880163 4.686022 5.939096 5.334317 7.534552 38 H 3.771897 5.611250 5.075619 5.596463 3.255608 39 H 4.695352 7.212742 3.374477 7.350505 4.263937 40 H 4.572080 8.505806 2.162048 9.972980 5.820630 41 H 5.659589 9.383925 2.139944 9.782491 5.328595 42 H 1.081186 6.830481 4.884093 8.231087 3.149098 43 H 7.528467 1.079716 9.783715 2.942530 8.467949 44 H 3.131976 8.537501 5.763335 8.743886 1.080287 45 H 9.133770 2.734611 11.312907 2.160692 9.671306 46 H 7.397623 4.023477 8.789966 2.144554 7.166145 47 H 10.926211 5.077212 13.163928 3.406425 11.098879 48 H 9.545830 5.889418 11.089656 3.405707 9.021140 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522085 8.388422 33 H 5.755041 4.909004 6.846518 6.150374 7.016348 34 H 6.962535 6.385372 8.189908 7.704145 8.516599 35 H 6.162571 4.636093 7.099729 5.818016 6.952363 36 H 7.643255 6.328615 8.696053 7.561435 8.660592 37 H 6.466091 5.532103 7.557664 6.772058 7.691288 38 H 6.936980 5.226526 7.792175 6.311386 7.520284 39 H 8.741372 6.936248 9.624971 8.014151 9.302238 40 H 11.144688 10.212322 12.378213 11.543045 12.560931 41 H 11.163374 9.420716 12.093972 10.500036 11.792795 42 H 9.247434 8.547080 10.396172 9.777042 10.636720 43 H 2.923152 4.302700 4.254190 5.302109 5.282169 44 H 9.916577 8.402506 10.679073 9.285024 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339922 3.341167 0.000000 34 H 9.893791 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943486 2.509401 4.736684 4.532748 1.778523 37 H 9.003754 2.491902 4.900986 4.835081 1.775137 38 H 8.697810 4.037876 2.548375 3.499531 3.434279 39 H 10.458431 4.277047 4.511724 4.671530 3.439442 40 H 13.925414 4.518387 6.127529 4.698697 6.488558 41 H 12.943047 5.762691 6.580691 6.223677 5.501806 42 H 11.942041 4.683709 3.643011 2.539145 6.703820 43 H 6.625251 5.171890 4.617355 5.172900 5.919776 44 H 11.413946 6.866888 4.775142 5.184956 7.118380 45 H 4.588770 6.832750 5.972463 6.974404 6.619830 46 H 4.605526 5.574606 4.396625 5.879931 3.792263 47 H 2.671226 8.955807 7.747471 9.034553 8.115547 48 H 2.672554 8.056059 6.631190 8.241830 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415216 0.000000 40 H 5.022572 6.229375 5.996729 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219121 6.998027 4.581581 5.354638 4.198495 43 H 6.846023 5.664852 6.588529 8.267686 9.343636 44 H 7.141375 8.294928 3.774565 4.628935 6.596025 45 H 7.947519 6.666732 7.464444 9.246998 11.185454 46 H 5.505002 4.936340 4.299030 5.911041 9.446110 47 H 9.679189 8.465192 8.829137 10.685878 13.288409 48 H 7.813015 7.194261 6.398729 7.991250 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138569 0.000000 43 H 10.425419 7.478775 0.000000 44 H 5.536351 4.164859 9.324056 0.000000 45 H 11.601786 9.278568 2.277354 10.372143 0.000000 46 H 8.396537 7.964895 4.766845 7.606884 4.292403 47 H 13.148094 11.227583 4.714399 11.628725 2.464817 48 H 10.444483 10.192813 6.321585 9.266692 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956910948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3472 3314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3080 376. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000027 -0.000002953 -0.000001621 2 9 -0.000000049 -0.000002276 -0.000001101 3 9 0.000000132 0.000001162 -0.000001373 4 8 0.000000037 0.000001343 0.000000415 5 7 -0.000000183 -0.000001010 0.000002290 6 7 0.000000067 -0.000000179 -0.000000997 7 7 -0.000000197 0.000000224 0.000003193 8 7 -0.000000355 -0.000001191 0.000003879 9 7 0.000000030 0.000002561 0.000001533 10 6 -0.000000005 0.000000022 -0.000000182 11 6 0.000000077 -0.000000398 -0.000001704 12 6 -0.000000129 -0.000001271 0.000001008 13 6 0.000000028 0.000000316 -0.000000493 14 6 0.000000220 0.000000981 -0.000002775 15 6 0.000000024 -0.000001016 -0.000001423 16 6 0.000000036 -0.000000824 -0.000000959 17 6 0.000000128 0.000001800 -0.000000320 18 6 0.000000019 -0.000001061 -0.000000789 19 6 0.000000071 -0.000000592 -0.000001225 20 6 0.000000148 0.000002105 -0.000000660 21 6 -0.000000231 -0.000001897 0.000002755 22 6 -0.000000058 -0.000002592 -0.000001134 23 6 0.000000095 0.000000888 -0.000001084 24 6 0.000000009 -0.000000302 -0.000000317 25 6 -0.000000191 0.000000130 0.000004073 26 6 -0.000000073 -0.000001074 -0.000000374 27 6 0.000000042 0.000001214 0.000000237 28 6 -0.000000020 -0.000000359 0.000000155 29 6 0.000000003 0.000001975 0.000000658 30 6 -0.000000007 0.000001176 0.000000657 31 6 0.000000081 0.000001960 0.000001110 32 1 0.000000080 -0.000001319 -0.000002231 33 1 -0.000000151 -0.000001313 0.000001397 34 1 -0.000000139 -0.000002407 0.000000491 35 1 0.000000228 0.000001883 -0.000002252 36 1 0.000000254 0.000001424 -0.000002998 37 1 0.000000270 0.000000646 -0.000003861 38 1 -0.000000021 0.000001449 0.000001469 39 1 0.000000127 0.000002723 -0.000000023 40 1 0.000000021 -0.000001529 -0.000001587 41 1 0.000000183 0.000003244 -0.000000543 42 1 -0.000000279 -0.000002933 0.000002208 43 1 -0.000000112 -0.000003507 -0.000001038 44 1 -0.000000263 0.000000984 0.000004947 45 1 -0.000000049 -0.000002236 -0.000000798 46 1 0.000000073 0.000001817 0.000000229 47 1 -0.000000034 -0.000000934 0.000000074 48 1 0.000000091 0.000003150 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 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= -5.00D-11 DEPred=-3.69D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00284 0.00301 0.00385 0.00616 0.00759 Eigenvalues --- 0.00882 0.01151 0.01312 0.01513 0.01543 Eigenvalues --- 0.01743 0.01838 0.01945 0.02098 0.02122 Eigenvalues --- 0.02150 0.02158 0.02184 0.02190 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02329 0.02479 Eigenvalues --- 0.02515 0.02779 0.02874 0.03378 0.04055 Eigenvalues --- 0.04715 0.04908 0.05277 0.05543 0.05649 Eigenvalues --- 0.05678 0.05905 0.06065 0.06628 0.06688 Eigenvalues --- 0.07610 0.08244 0.08475 0.09316 0.12665 Eigenvalues --- 0.14730 0.15600 0.15953 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16019 Eigenvalues --- 0.16067 0.16109 0.16264 0.16789 0.17354 Eigenvalues --- 0.17814 0.19905 0.21344 0.21981 0.22303 Eigenvalues --- 0.22648 0.23194 0.23501 0.24099 0.24158 Eigenvalues --- 0.24494 0.24871 0.24947 0.25036 0.25127 Eigenvalues --- 0.25841 0.25967 0.26299 0.26765 0.27927 Eigenvalues --- 0.28774 0.28948 0.29483 0.30309 0.31700 Eigenvalues --- 0.32695 0.33438 0.34133 0.34457 0.34551 Eigenvalues --- 0.34563 0.34585 0.34851 0.35209 0.35286 Eigenvalues --- 0.35469 0.35487 0.35562 0.35635 0.35639 Eigenvalues --- 0.35717 0.35935 0.36122 0.36168 0.36491 Eigenvalues --- 0.38153 0.40158 0.41754 0.42324 0.42924 Eigenvalues --- 0.43306 0.44087 0.44925 0.45889 0.46602 Eigenvalues --- 0.46696 0.46878 0.47542 0.47565 0.47972 Eigenvalues --- 0.48260 0.49620 0.50254 0.51932 0.52848 Eigenvalues --- 0.53250 0.53951 0.56582 0.57619 0.62008 Eigenvalues --- 0.64674 0.78954 1.31422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.33681149D-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= 2.84364888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 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0.00000 -3.13220 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.615556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575281 2.611112 2 9 0 -3.549015 -0.892827 1.752686 3 9 0 -6.948404 -0.977031 -1.461326 4 8 0 -0.786723 0.285430 -1.240530 5 7 0 -2.176574 2.001764 0.771956 6 7 0 1.562167 -1.048762 0.241945 7 7 0 -1.970189 2.735665 -0.340502 8 7 0 -3.793255 3.475007 0.761694 9 7 0 8.674541 0.822543 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552360 0.278028 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777682 -2.496307 -0.923303 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933643 -0.747349 0.463659 17 6 0 -3.427257 -0.257161 -1.801619 18 6 0 2.658345 -0.942790 1.073575 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761807 -0.448901 -2.146726 21 6 0 -3.273813 2.445877 1.406115 22 6 0 2.401166 -1.189165 2.394514 23 6 0 -5.660469 -0.789923 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963033 3.608050 -0.300687 26 6 0 5.147296 -0.667906 1.228102 27 6 0 4.015777 -0.122126 -0.835242 28 6 0 6.361368 -0.307429 0.665609 29 6 0 5.226185 0.239273 -1.407630 30 6 0 6.402986 0.149090 -0.656886 31 6 0 7.661388 0.522234 -1.245570 32 1 0 -1.530174 -1.985194 1.038825 33 1 0 -0.318856 1.128056 1.100285 34 1 0 -1.690832 0.404717 1.980781 35 1 0 -0.106672 -2.071762 -1.670556 36 1 0 -1.762969 -2.646165 -1.370742 37 1 0 -0.385890 -3.465411 -0.607122 38 1 0 -1.007178 1.226948 -1.351375 39 1 0 -2.700789 0.003010 -2.562544 40 1 0 -5.980663 -1.210163 0.947693 41 1 0 -5.109336 -0.338282 -3.166639 42 1 0 -3.641017 1.995451 2.317839 43 1 0 3.078624 -1.157039 3.234636 44 1 0 -3.084645 4.365031 -1.061747 45 1 0 5.127627 -1.037430 2.247898 46 1 0 3.095202 -0.057289 -1.403581 47 1 0 7.278742 -0.382215 1.238580 48 1 0 5.267626 0.592336 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969739 3.350236 6.052365 2.987906 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854359 7 N 5.886812 4.476614 6.310545 2.866059 1.348617 8 N 7.035493 4.485499 5.892150 4.818873 2.187283 9 N 9.349406 12.822059 15.728347 9.488532 11.195463 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347194 2.385509 3.818292 12 C 3.566915 2.870808 6.372483 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415933 2.829039 14 C 3.956148 4.172811 6.377733 2.799781 5.006340 15 C 1.746748 4.157367 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244598 9.935619 4.328060 5.669022 19 C 6.519916 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809639 3.367907 5.782831 4.225858 1.342880 22 C 1.716806 5.992029 10.115679 5.054761 5.811232 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663004 25 C 7.005421 4.981728 6.184921 4.081597 2.085482 26 C 4.705202 8.715021 12.394940 6.497352 7.808603 27 C 4.970297 8.032274 11.015267 4.836773 6.740861 28 C 6.079880 9.986997 13.495268 7.421594 8.845346 29 C 6.288640 9.395391 12.235313 6.015407 7.915669 30 C 6.759823 10.292422 13.422924 7.214648 8.892853 31 C 8.194243 11.690384 14.688103 8.451431 10.151104 32 H 2.793712 2.403867 6.051806 3.302107 4.047824 33 H 3.273675 3.865685 7.412432 2.531469 2.079010 34 H 3.199758 2.277826 6.434237 3.347908 2.061010 35 H 4.393192 4.995818 6.931920 2.490732 5.181117 36 H 4.824827 4.002494 5.448206 3.092614 5.134731 37 H 3.899066 4.710864 7.070240 3.825008 5.915945 38 H 5.158964 4.537574 6.337806 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343316 3.922844 40 H 6.935430 2.581013 2.606577 5.831134 4.981812 41 H 8.315989 5.190556 2.588100 4.773247 5.439616 42 H 5.661334 2.944489 5.835799 4.871668 2.129410 43 H 2.453881 6.796439 11.073651 6.086767 6.607567 44 H 7.963898 5.981784 6.604993 4.685675 3.126034 45 H 4.432967 8.691965 12.632993 6.992755 8.047761 46 H 4.894652 7.403091 10.085796 3.900434 6.063356 47 H 6.784592 10.851974 14.493274 8.464246 9.762381 48 H 7.113973 9.871685 12.354612 6.178094 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902684 12.985824 0.000000 10 C 3.205333 2.970248 4.412356 10.351131 0.000000 11 C 2.485347 4.469582 5.834882 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410772 1.547609 13 C 4.643621 3.297738 4.153448 11.780602 1.531774 14 C 2.987990 5.397709 6.898514 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078383 4.235189 12.891532 2.562598 17 C 5.449508 3.635232 4.542423 12.150153 2.549900 18 C 1.380016 6.078977 7.825429 6.863330 4.397176 19 C 6.835043 4.972002 4.698910 14.184701 3.855128 20 C 6.786621 4.604024 4.979363 13.503171 3.841003 21 C 6.079021 2.198654 1.320684 12.456325 3.526879 22 C 2.314560 6.480227 7.924106 7.766403 4.755468 23 C 7.359869 5.167330 5.032509 14.436649 4.321898 24 C 2.458056 6.843442 8.752882 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049965 4.072484 26 C 3.737741 8.043843 9.864822 4.831551 6.804799 27 C 2.835346 6.651581 8.744744 4.834892 5.564807 28 C 4.874566 8.926787 10.836624 3.508616 7.905925 29 C 4.219615 7.691458 9.824777 3.511104 6.863623 30 C 5.067176 8.769295 10.818383 2.596150 7.931467 31 C 6.471570 9.923996 11.998201 1.157623 9.260206 32 H 3.327837 4.937880 5.917105 10.937141 2.141791 33 H 3.002255 2.717935 4.206456 9.429669 2.157012 34 H 3.964613 3.301471 3.915742 11.013554 2.200144 35 H 2.736642 5.324762 7.090373 9.246025 2.805021 36 H 4.026039 5.483469 6.792503 11.004286 2.764259 37 H 3.218079 6.405812 7.851955 10.085265 3.493645 38 H 3.784053 2.055598 4.157049 9.697104 1.936054 39 H 5.210007 3.597033 4.929382 11.436022 2.718803 40 H 7.577495 5.771733 5.173990 15.033767 4.716348 41 H 7.525435 5.224025 5.630723 13.908293 4.716928 42 H 6.375711 3.225888 2.152638 13.013020 3.915702 43 H 3.356719 7.309259 8.648353 7.730724 5.766030 44 H 7.252698 2.101676 2.149233 12.298727 4.911054 45 H 4.091024 8.444824 10.107078 5.636526 7.095205 46 H 2.457838 5.881234 8.038431 5.657044 4.774003 47 H 5.840958 9.887234 11.734338 3.484614 8.890315 48 H 4.855246 7.832882 10.030394 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865567 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397531 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798987 2.529501 3.432445 6.006833 5.383481 22 C 3.914182 4.486465 6.153448 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471374 4.013400 6.513570 6.174338 26 C 6.157034 6.686679 8.308600 6.563304 4.720354 27 C 5.212390 5.775202 7.007562 5.349929 4.119445 28 C 7.349311 7.819757 9.410526 7.634256 5.969769 29 C 6.575059 7.053780 8.279943 6.615466 5.505194 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205175 3.013705 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754803 3.745022 39 H 3.719522 3.919080 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473865 41 H 5.594657 5.741795 3.423487 5.334122 6.994420 42 H 4.941539 2.862908 3.749453 6.235349 5.514702 43 H 4.949763 5.344544 7.149275 5.826937 3.494838 44 H 6.458263 4.454275 4.801494 7.240111 7.034434 45 H 6.335088 6.866039 8.578384 6.859848 4.841219 46 H 4.560332 5.158805 6.151008 4.602032 3.712582 47 H 8.289511 8.732510 10.400808 8.605178 6.867504 48 H 7.044919 7.487021 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394155 4.197561 6.839894 4.125321 4.818355 22 C 6.637259 7.242007 1.368108 7.991674 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527230 4.172309 7.361972 5.128010 4.806486 26 C 9.113404 9.103344 2.508848 10.476018 10.470327 27 C 8.079067 7.506721 2.481873 9.378412 8.881033 28 C 10.306385 10.094895 3.779219 11.661056 11.474069 29 C 9.400936 8.676619 3.761310 10.682299 10.038915 30 C 10.435762 9.905005 4.267204 11.755366 11.279619 31 C 11.788895 11.129900 5.705714 13.093351 12.493637 32 H 2.764008 3.827942 4.316423 3.978455 4.790760 33 H 4.121786 4.472363 3.626684 5.449166 5.724481 34 H 2.942638 4.214239 4.642643 4.232652 5.214966 35 H 4.577625 3.786322 4.055879 5.598620 4.952847 36 H 3.417947 2.943272 5.331434 4.193478 3.797782 37 H 4.595758 4.579258 4.296013 5.552198 5.533386 38 H 3.969433 2.874383 4.901449 5.023339 4.187875 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323637 4.699988 7.061402 3.989009 5.211849 43 H 7.551030 8.276480 2.211949 8.896374 9.535873 44 H 5.402229 4.693554 8.106447 5.875234 5.211909 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305301 6.537648 2.666694 8.560533 7.901785 47 H 11.245061 11.129998 4.657203 12.608259 12.507580 48 H 9.738724 8.758993 4.631820 10.965084 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763840 8.815015 0.000000 24 C 7.894099 2.538500 9.762657 0.000000 25 C 2.088158 7.684530 5.228542 8.128335 0.000000 26 C 8.980112 3.028771 11.066724 1.400548 9.295075 27 C 8.047139 3.765217 9.704330 1.400289 7.931188 28 C 10.048172 4.410189 12.167559 2.421230 10.159191 29 C 9.221509 4.947470 10.938257 2.420434 8.923971 30 C 10.157344 5.207353 12.109941 2.792413 9.990675 31 C 11.415361 6.621860 13.386672 4.230940 11.103755 32 H 4.775936 4.234028 4.824288 5.696455 5.927205 33 H 3.249916 3.800402 6.104908 4.647118 3.886485 34 H 2.646206 4.410905 5.194182 5.927463 4.133393 35 H 6.317100 4.857265 5.723634 4.842777 6.503507 36 H 5.993537 5.800002 4.322661 6.365260 6.457584 37 H 6.880156 4.686021 5.939095 5.334317 7.534549 38 H 3.771893 5.611247 5.075620 5.596460 3.255605 39 H 4.695339 7.212742 3.374476 7.350503 4.263928 40 H 4.572069 8.505809 2.162048 9.972981 5.820630 41 H 5.659572 9.383925 2.139944 9.782490 5.328586 42 H 1.081186 6.830492 4.884071 8.231096 3.149098 43 H 7.528476 1.079716 9.783717 2.942529 8.467951 44 H 3.131976 8.537502 5.763332 8.743885 1.080287 45 H 9.133796 2.734613 11.312909 2.160692 9.671326 46 H 7.397607 4.023475 8.789962 2.144554 7.166121 47 H 10.926234 5.077214 13.163929 3.406425 11.098896 48 H 9.545818 5.889416 11.089652 3.405707 9.021121 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388423 33 H 5.755053 4.908998 6.846528 6.150370 7.016351 34 H 6.962545 6.385369 8.189918 7.704143 8.516603 35 H 6.162565 4.636100 7.099724 5.818022 6.952363 36 H 7.643249 6.328621 8.696049 7.561440 8.660592 37 H 6.466083 5.532112 7.557657 6.772066 7.691289 38 H 6.936982 5.226516 7.792176 6.311377 7.520281 39 H 8.741370 6.936245 9.624969 8.014147 9.302236 40 H 11.144691 10.212321 12.378216 11.543043 12.560932 41 H 11.163373 9.420712 12.093970 10.500032 11.792792 42 H 9.247455 8.547078 10.396192 9.777041 10.636730 43 H 2.923154 4.302697 4.254191 5.302107 5.282168 44 H 9.916588 8.402492 10.679082 9.285010 10.390053 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339925 3.341167 0.000000 34 H 9.893795 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532748 1.778523 37 H 9.003755 2.491901 4.900987 4.835082 1.775137 38 H 8.697807 4.037876 2.548373 3.499531 3.434280 39 H 10.458428 4.277049 4.511723 4.671529 3.439442 40 H 13.925414 4.518388 6.127529 4.698698 6.488555 41 H 12.943044 5.762694 6.580690 6.223677 5.501806 42 H 11.942052 4.683702 3.643015 2.539145 6.703813 43 H 6.625249 5.171890 4.617357 5.172905 5.919775 44 H 11.413943 6.866887 4.775141 5.184956 7.118376 45 H 4.588771 6.832747 5.972480 6.974419 6.619819 46 H 4.605526 5.574609 4.396610 5.879921 3.792278 47 H 2.671226 8.955805 7.747486 9.034566 8.115539 48 H 2.672553 8.056061 6.631181 8.241824 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052544 4.605690 2.415217 0.000000 40 H 5.022568 6.229373 5.996731 4.954909 0.000000 41 H 4.444068 6.216189 4.751087 2.506493 4.295010 42 H 6.219107 6.998018 4.581576 5.354622 4.198477 43 H 6.846023 5.664851 6.588526 8.267685 9.343640 44 H 7.141371 8.294925 3.774562 4.628927 6.596026 45 H 7.947509 6.666716 7.464450 9.246997 11.185458 46 H 5.505014 4.936359 4.299013 5.911035 9.446107 47 H 9.679182 8.465181 8.829141 10.685877 13.288414 48 H 7.813024 7.194275 6.398716 7.991245 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138547 0.000000 43 H 10.425419 7.478788 0.000000 44 H 5.536343 4.164860 9.324057 0.000000 45 H 11.601785 9.278597 2.277360 10.372162 0.000000 46 H 8.396533 7.964882 4.766841 7.606857 4.292403 47 H 13.148093 11.227609 4.714401 11.628741 2.464818 48 H 10.444478 10.192805 6.321582 9.266669 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959192958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1344 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 2.22D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000106 -0.000002956 -0.000001643 2 9 -0.000000018 -0.000002289 -0.000001038 3 9 0.000000175 0.000001160 -0.000001362 4 8 0.000000054 0.000001316 0.000000405 5 7 -0.000000295 -0.000001177 0.000002250 6 7 -0.000000074 -0.000000214 -0.000000899 7 7 -0.000000159 0.000000163 0.000003010 8 7 -0.000000112 -0.000001098 0.000003961 9 7 -0.000000033 0.000002540 0.000001572 10 6 0.000000084 0.000000030 -0.000000172 11 6 0.000000096 -0.000000379 -0.000001686 12 6 -0.000000025 -0.000001328 0.000000998 13 6 0.000000063 0.000000359 -0.000000503 14 6 0.000000206 0.000000960 -0.000002788 15 6 0.000000186 -0.000000973 -0.000001491 16 6 0.000000012 -0.000000819 -0.000000884 17 6 0.000000029 0.000001800 -0.000000478 18 6 -0.000000073 -0.000001041 -0.000000877 19 6 -0.000000045 -0.000000599 -0.000001327 20 6 0.000000148 0.000002095 -0.000000629 21 6 -0.000000298 -0.000001735 0.000002697 22 6 -0.000000038 -0.000002638 -0.000001043 23 6 0.000000128 0.000000909 -0.000001066 24 6 0.000000029 -0.000000307 -0.000000292 25 6 -0.000000395 0.000000085 0.000004219 26 6 0.000000113 -0.000001006 -0.000000368 27 6 0.000000069 0.000001242 0.000000053 28 6 -0.000000101 -0.000000288 0.000000049 29 6 0.000000168 0.000001904 0.000000762 30 6 0.000000058 0.000001207 0.000000601 31 6 -0.000000062 0.000001923 0.000001164 32 1 0.000000054 -0.000001311 -0.000002209 33 1 -0.000000122 -0.000001290 0.000001414 34 1 -0.000000184 -0.000002422 0.000000512 35 1 0.000000237 0.000001893 -0.000002253 36 1 0.000000252 0.000001411 -0.000003001 37 1 0.000000270 0.000000657 -0.000003871 38 1 -0.000000053 0.000001477 0.000001484 39 1 0.000000146 0.000002726 -0.000000005 40 1 0.000000046 -0.000001528 -0.000001567 41 1 0.000000198 0.000003241 -0.000000525 42 1 -0.000000282 -0.000002914 0.000002197 43 1 -0.000000067 -0.000003504 -0.000001003 44 1 -0.000000259 0.000000960 0.000004970 45 1 -0.000000068 -0.000002211 -0.000000737 46 1 0.000000064 0.000001769 0.000000216 47 1 -0.000000078 -0.000000899 0.000000104 48 1 0.000000061 0.000003100 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001446 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 0.000000065 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= 5.50D-11 DEPred=-3.62D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00330 0.00423 0.00651 0.00782 Eigenvalues --- 0.00916 0.01147 0.01358 0.01517 0.01538 Eigenvalues --- 0.01769 0.01847 0.01947 0.02098 0.02122 Eigenvalues --- 0.02150 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02288 0.02336 0.02489 Eigenvalues --- 0.02516 0.02788 0.02879 0.03426 0.04054 Eigenvalues --- 0.04718 0.04904 0.05280 0.05543 0.05649 Eigenvalues --- 0.05678 0.05906 0.06076 0.06697 0.06829 Eigenvalues --- 0.07640 0.08399 0.08461 0.09329 0.12679 Eigenvalues --- 0.14701 0.15650 0.15954 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16009 0.16012 0.16020 Eigenvalues --- 0.16072 0.16109 0.16269 0.16775 0.17408 Eigenvalues --- 0.17798 0.19968 0.21329 0.21978 0.22309 Eigenvalues --- 0.22638 0.23249 0.23522 0.24097 0.24179 Eigenvalues --- 0.24463 0.24839 0.24948 0.25025 0.25132 Eigenvalues --- 0.25920 0.25981 0.26227 0.26763 0.27943 Eigenvalues --- 0.28850 0.29119 0.29494 0.30433 0.31701 Eigenvalues --- 0.32789 0.33462 0.34158 0.34461 0.34549 Eigenvalues --- 0.34560 0.34586 0.34837 0.35205 0.35290 Eigenvalues --- 0.35467 0.35486 0.35563 0.35633 0.35640 Eigenvalues --- 0.35721 0.35937 0.36112 0.36193 0.36469 Eigenvalues --- 0.38181 0.40161 0.41736 0.42301 0.42939 Eigenvalues --- 0.43301 0.44096 0.45002 0.45868 0.46690 Eigenvalues --- 0.46733 0.46917 0.47549 0.47583 0.47947 Eigenvalues --- 0.48295 0.49714 0.50502 0.52224 0.52857 Eigenvalues --- 0.53344 0.53966 0.56689 0.58012 0.62045 Eigenvalues --- 0.64734 0.78852 1.31466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.47372654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23637 0.76363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 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1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 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D7 1.32431 -0.00000 -0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00001 0.00000 0.00001 3.02913 D9 0.01535 0.00000 -0.00000 0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05204 0.00000 0.00000 0.00000 0.00000 1.05204 D12 3.12375 0.00000 0.00000 0.00000 0.00000 3.12376 D13 1.96212 0.00000 0.00001 -0.00000 0.00001 1.96213 D14 -2.24659 0.00000 0.00001 -0.00000 0.00001 -2.24658 D15 -0.17488 0.00000 0.00001 0.00000 0.00001 -0.17487 D16 -0.02136 -0.00000 0.00000 -0.00000 0.00000 -0.02136 D17 3.12525 0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01892 -0.00000 -0.00001 0.00000 -0.00001 -3.01892 D19 0.12769 -0.00000 -0.00001 0.00000 -0.00001 0.12768 D20 -0.00420 -0.00000 -0.00000 0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 -0.00000 0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 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0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 -0.00000 -0.00000 -0.00000 1.26081 D48 -3.03431 0.00000 0.00000 -0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 -0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 -0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 -0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 -0.00000 0.00000 2.21864 D54 1.11030 -0.00000 -0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 -0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 -0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 -0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 -0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 -0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 -0.00000 -0.00000 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3.14037 D98 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.590354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575285 2.611109 2 9 0 -3.549014 -0.892828 1.752685 3 9 0 -6.948405 -0.977031 -1.461325 4 8 0 -0.786725 0.285430 -1.240533 5 7 0 -2.176574 2.001762 0.771956 6 7 0 1.562167 -1.048763 0.241943 7 7 0 -1.970193 2.735662 -0.340502 8 7 0 -3.793247 3.475014 0.761706 9 7 0 8.674542 0.822544 -1.718246 10 6 0 -1.503634 -0.190089 -0.129149 11 6 0 -0.871357 -1.552361 0.278024 12 6 0 -1.367116 0.826948 1.029339 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777682 -2.496307 -0.923308 15 6 0 0.491060 -1.368095 0.895004 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427258 -0.257161 -1.801621 18 6 0 2.658344 -0.942791 1.073574 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761808 -0.448901 -2.146727 21 6 0 -3.273806 2.445881 1.406123 22 6 0 2.401164 -1.189167 2.394512 23 6 0 -5.660470 -0.789923 -1.148810 24 6 0 3.961479 -0.574992 0.488682 25 6 0 -2.963032 3.608053 -0.300681 26 6 0 5.147293 -0.667892 1.228107 27 6 0 4.015779 -0.122139 -0.835246 28 6 0 6.361365 -0.307415 0.665615 29 6 0 5.226187 0.239259 -1.407634 30 6 0 6.402986 0.149090 -0.656885 31 6 0 7.661388 0.522234 -1.245568 32 1 0 -1.530175 -1.985196 1.038820 33 1 0 -0.318855 1.128054 1.100283 34 1 0 -1.690831 0.404714 1.980780 35 1 0 -0.106672 -2.071761 -1.670560 36 1 0 -1.762968 -2.646165 -1.370748 37 1 0 -0.385889 -3.465411 -0.607128 38 1 0 -1.007181 1.226948 -1.351378 39 1 0 -2.700791 0.003010 -2.562545 40 1 0 -5.980663 -1.210163 0.947693 41 1 0 -5.109338 -0.338282 -3.166639 42 1 0 -3.641005 1.995457 2.317850 43 1 0 3.078621 -1.157044 3.234635 44 1 0 -3.084647 4.365033 -1.061739 45 1 0 5.127622 -1.037404 2.247908 46 1 0 3.095205 -0.057313 -1.403589 47 1 0 7.278737 -0.382189 1.238590 48 1 0 5.267630 0.592312 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969738 3.350234 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081411 4.854358 7 N 5.886813 4.476611 6.310541 2.866058 1.348616 8 N 7.035490 4.485502 5.892164 4.818878 2.187283 9 N 9.349406 12.822058 15.728349 9.488533 11.195462 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818291 12 C 3.566914 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172813 6.377734 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987874 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244596 9.935619 4.328061 5.669020 19 C 6.519914 2.337805 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605203 21 C 5.809635 3.367910 5.782843 4.225862 1.342880 22 C 1.716806 5.992026 10.115678 5.054762 5.811231 23 C 7.466648 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622744 11.090074 5.126007 6.663003 25 C 7.005420 4.981727 6.184924 4.081600 2.085482 26 C 4.705202 8.715017 12.394940 6.497351 7.808595 27 C 4.970297 8.032275 11.015269 4.836776 6.740867 28 C 6.079880 9.986994 13.495268 7.421593 8.845338 29 C 6.288641 9.395392 12.235315 6.015410 7.915674 30 C 6.759824 10.292420 13.422925 7.214649 8.892852 31 C 8.194243 11.690382 14.688104 8.451432 10.151103 32 H 2.793711 2.403868 6.051805 3.302107 4.047824 33 H 3.273675 3.865684 7.412433 2.531469 2.079010 34 H 3.199756 2.277825 6.434237 3.347908 2.061010 35 H 4.393192 4.995819 6.931921 2.490732 5.181116 36 H 4.824827 4.002497 5.448208 3.092613 5.134732 37 H 3.899066 4.710866 7.070241 3.825007 5.915945 38 H 5.158966 4.537573 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922845 40 H 6.935428 2.581013 2.606577 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439618 42 H 5.661328 2.944497 5.835816 4.871673 2.129410 43 H 2.453881 6.796436 11.073650 6.086769 6.607565 44 H 7.963897 5.981783 6.604995 4.685678 3.126034 45 H 4.432967 8.691960 12.632992 6.992754 8.047748 46 H 4.894652 7.403094 10.085798 3.900441 6.063369 47 H 6.784592 10.851969 14.493273 8.464244 9.762370 48 H 7.113974 9.871686 12.354615 6.178099 8.226048 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902687 12.985820 0.000000 10 C 3.205333 2.970247 4.412361 10.351131 0.000000 11 C 2.485347 4.469581 5.834886 10.037402 1.556069 12 C 3.566368 2.425563 3.601387 10.410770 1.547609 13 C 4.643621 3.297735 4.153456 11.780603 1.531774 14 C 2.987990 5.397707 6.898520 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078379 4.235196 12.891532 2.562597 17 C 5.449509 3.635229 4.542436 12.150155 2.549900 18 C 1.380016 6.078979 7.825425 6.863330 4.397176 19 C 6.835043 4.971997 4.698920 14.184702 3.855128 20 C 6.786622 4.604020 4.979377 13.503173 3.841003 21 C 6.079020 2.198654 1.320684 12.456320 3.526884 22 C 2.314559 6.480228 7.924101 7.766404 4.755467 23 C 7.359869 5.167326 5.032522 14.436650 4.321898 24 C 2.458056 6.843443 8.752878 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049966 4.072486 26 C 3.737741 8.043838 9.864809 4.831551 6.804797 27 C 2.835345 6.651591 8.744750 4.834892 5.564809 28 C 4.874567 8.926783 10.836612 3.508616 7.905923 29 C 4.219615 7.691468 9.824782 3.511104 6.863625 30 C 5.067176 8.769297 10.818379 2.596150 7.931467 31 C 6.471570 9.923999 11.998197 1.157623 9.260206 32 H 3.327837 4.937879 5.917109 10.937141 2.141791 33 H 3.002252 2.717937 4.206454 9.429667 2.157012 34 H 3.964611 3.301471 3.915742 11.013551 2.200144 35 H 2.736643 5.324761 7.090378 9.246025 2.805020 36 H 4.026039 5.483467 6.792512 11.004286 2.764260 37 H 3.218079 6.405811 7.851961 10.085264 3.493645 38 H 3.784056 2.055597 4.157053 9.697107 1.936053 39 H 5.210008 3.597032 4.929394 11.436025 2.718803 40 H 7.577494 5.771728 5.173998 15.033767 4.716347 41 H 7.525436 5.224022 5.630738 13.908296 4.716928 42 H 6.375708 3.225888 2.152638 13.013012 3.915708 43 H 3.356719 7.309261 8.648347 7.730725 5.766030 44 H 7.252699 2.101676 2.149233 12.298729 4.911055 45 H 4.091026 8.444814 10.107058 5.636525 7.095202 46 H 2.457835 5.881252 8.038446 5.657044 4.774007 47 H 5.840959 9.887226 11.734320 3.484614 8.890312 48 H 4.855244 7.832897 10.030406 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397529 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823144 20 C 4.715152 4.820697 2.436212 4.643478 6.139191 21 C 4.798990 2.529501 3.432454 6.006838 5.383481 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536395 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013402 6.513572 6.174338 26 C 6.157035 6.686672 8.308598 6.563308 4.720355 27 C 5.212389 5.775206 7.007564 5.349924 4.119444 28 C 7.349312 7.819750 9.410525 7.634259 5.969769 29 C 6.575058 7.053783 8.279945 6.615461 5.505194 30 C 7.528947 7.979807 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705813 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013703 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719522 3.919081 2.131040 3.554156 4.901274 40 H 5.164355 5.043937 3.425743 5.676780 6.473864 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941543 2.862908 3.749464 6.235356 5.514701 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458264 4.454275 4.801496 7.240113 7.034435 45 H 6.335090 6.866028 8.578382 6.859856 4.841221 46 H 4.560330 5.158815 6.151012 4.602023 3.712581 47 H 8.289512 8.732501 10.400806 8.605183 6.867505 48 H 7.044917 7.487027 8.529249 6.954237 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394163 4.197571 6.839889 4.125330 4.818367 22 C 6.637257 7.242007 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527231 4.172314 7.361971 5.128011 4.806491 26 C 9.113402 9.103344 2.508848 10.476016 10.470327 27 C 8.079069 7.506724 2.481873 9.378413 8.881035 28 C 10.306383 10.094896 3.779219 11.661054 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038918 30 C 10.435761 9.905006 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493638 32 H 2.764007 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472363 3.626682 5.449166 5.724482 34 H 2.942638 4.214239 4.642640 4.232652 5.214966 35 H 4.577627 3.786323 4.055880 5.598622 4.952848 36 H 3.417949 2.943272 5.331435 4.193480 3.797782 37 H 4.595760 4.579258 4.296013 5.552200 5.533386 38 H 3.969431 2.874382 4.901452 5.023338 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323650 4.700001 7.061396 3.989024 5.211864 43 H 7.551028 8.276480 2.211950 8.896372 9.535872 44 H 5.402229 4.693558 8.106448 5.875234 5.211913 45 H 9.239817 9.497022 2.735936 10.604703 10.837896 46 H 7.305304 6.537652 2.666694 8.560535 7.901788 47 H 11.245058 11.129997 4.657203 12.608257 12.507580 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763851 8.815014 0.000000 24 C 7.894094 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228545 8.128334 0.000000 26 C 8.980099 3.028771 11.066723 1.400548 9.295067 27 C 8.047143 3.765219 9.704332 1.400289 7.931197 28 C 10.048159 4.410189 12.167558 2.421230 10.159183 29 C 9.221512 4.947471 10.938259 2.420435 8.923980 30 C 10.157339 5.207354 12.109942 2.792413 9.990675 31 C 11.415356 6.621861 13.386673 4.230940 11.103756 32 H 4.775940 4.234028 4.824286 5.696455 5.927206 33 H 3.249914 3.800401 6.104908 4.647116 3.886485 34 H 2.646205 4.410902 5.194182 5.927460 4.133392 35 H 6.317104 4.857265 5.723636 4.842778 6.503510 36 H 5.993544 5.800002 4.322662 6.365260 6.457587 37 H 6.880161 4.686021 5.939096 5.334317 7.534551 38 H 3.771896 5.611249 5.075619 5.596462 3.255607 39 H 4.695349 7.212742 3.374477 7.350504 4.263935 40 H 4.572077 8.505807 2.162048 9.972980 5.820630 41 H 5.659585 9.383925 2.139944 9.782491 5.328593 42 H 1.081186 6.830484 4.884088 8.231089 3.149098 43 H 7.528469 1.079716 9.783715 2.942530 8.467950 44 H 3.131976 8.537502 5.763334 8.743886 1.080287 45 H 9.133776 2.734611 11.312907 2.160692 9.671311 46 H 7.397619 4.023476 8.789965 2.144554 7.166139 47 H 10.926217 5.077213 13.163928 3.406425 11.098884 48 H 9.545827 5.889418 11.089655 3.405707 9.021136 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388422 33 H 5.755044 4.909003 6.846521 6.150373 7.016349 34 H 6.962538 6.385371 8.189911 7.704145 8.516600 35 H 6.162570 4.636095 7.099728 5.818017 6.952363 36 H 7.643253 6.328616 8.696052 7.561437 8.660592 37 H 6.466089 5.532105 7.557662 6.772060 7.691288 38 H 6.936981 5.226524 7.792175 6.311384 7.520283 39 H 8.741371 6.936248 9.624970 8.014151 9.302238 40 H 11.144689 10.212322 12.378214 11.543044 12.560931 41 H 11.163374 9.420715 12.093972 10.500035 11.792794 42 H 9.247440 8.547079 10.396177 9.777042 10.636722 43 H 2.923153 4.302700 4.254190 5.302109 5.282169 44 H 9.916580 8.402503 10.679076 9.285020 10.390055 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339923 3.341167 0.000000 34 H 9.893792 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238090 4.687725 0.000000 36 H 9.943486 2.509401 4.736685 4.532748 1.778523 37 H 9.003754 2.491901 4.900986 4.835081 1.775137 38 H 8.697810 4.037876 2.548374 3.499531 3.434279 39 H 10.458431 4.277048 4.511724 4.671529 3.439442 40 H 13.925414 4.518387 6.127529 4.698698 6.488557 41 H 12.943046 5.762692 6.580691 6.223677 5.501806 42 H 11.942044 4.683707 3.643012 2.539145 6.703818 43 H 6.625250 5.171890 4.617356 5.172902 5.919775 44 H 11.413946 6.866888 4.775142 5.184956 7.118379 45 H 4.588771 6.832750 5.972467 6.974408 6.619828 46 H 4.605526 5.574607 4.396621 5.879929 3.792267 47 H 2.671226 8.955807 7.747475 9.034556 8.115545 48 H 2.672553 8.056059 6.631188 8.241828 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605689 2.415216 0.000000 40 H 5.022571 6.229375 5.996729 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219118 6.998025 4.581579 5.354634 4.198491 43 H 6.846023 5.664851 6.588529 8.267686 9.343637 44 H 7.141374 8.294928 3.774564 4.628932 6.596025 45 H 7.947516 6.666728 7.464446 9.246998 11.185455 46 H 5.505005 4.936345 4.299026 5.911040 9.446109 47 H 9.679187 8.465189 8.829139 10.685878 13.288410 48 H 7.813017 7.194265 6.398726 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138563 0.000000 43 H 10.425419 7.478778 0.000000 44 H 5.536348 4.164860 9.324057 0.000000 45 H 11.601786 9.278575 2.277356 10.372148 0.000000 46 H 8.396536 7.964892 4.766844 7.606877 4.292403 47 H 13.148094 11.227589 4.714400 11.628730 2.464817 48 H 10.444482 10.192811 6.321584 9.266687 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957453833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000057 -0.000002958 -0.000001633 2 9 -0.000000037 -0.000002282 -0.000001068 3 9 0.000000152 0.000001161 -0.000001367 4 8 0.000000036 0.000001337 0.000000416 5 7 -0.000000223 -0.000001045 0.000002309 6 7 0.000000011 -0.000000209 -0.000000966 7 7 -0.000000109 0.000000295 0.000003183 8 7 -0.000000322 -0.000001220 0.000003899 9 7 0.000000001 0.000002551 0.000001542 10 6 0.000000028 0.000000019 -0.000000190 11 6 0.000000089 -0.000000395 -0.000001696 12 6 -0.000000102 -0.000001293 0.000001002 13 6 0.000000063 0.000000337 -0.000000507 14 6 0.000000219 0.000000978 -0.000002782 15 6 0.000000094 -0.000000986 -0.000001446 16 6 0.000000018 -0.000000831 -0.000000934 17 6 0.000000088 0.000001801 -0.000000382 18 6 -0.000000029 -0.000001064 -0.000000852 19 6 0.000000023 -0.000000597 -0.000001257 20 6 0.000000141 0.000002100 -0.000000639 21 6 -0.000000274 -0.000001860 0.000002726 22 6 -0.000000050 -0.000002596 -0.000001076 23 6 0.000000107 0.000000898 -0.000001099 24 6 0.000000036 -0.000000304 -0.000000297 25 6 -0.000000256 0.000000092 0.000004078 26 6 -0.000000015 -0.000001087 -0.000000371 27 6 0.000000034 0.000001252 0.000000186 28 6 -0.000000041 -0.000000379 0.000000136 29 6 0.000000030 0.000001991 0.000000681 30 6 -0.000000001 0.000001180 0.000000649 31 6 0.000000089 0.000001967 0.000001110 32 1 0.000000069 -0.000001319 -0.000002224 33 1 -0.000000144 -0.000001302 0.000001399 34 1 -0.000000151 -0.000002412 0.000000502 35 1 0.000000226 0.000001883 -0.000002248 36 1 0.000000252 0.000001422 -0.000002999 37 1 0.000000268 0.000000649 -0.000003863 38 1 -0.000000023 0.000001459 0.000001477 39 1 0.000000130 0.000002722 -0.000000012 40 1 0.000000028 -0.000001530 -0.000001579 41 1 0.000000189 0.000003243 -0.000000532 42 1 -0.000000284 -0.000002934 0.000002190 43 1 -0.000000094 -0.000003503 -0.000001024 44 1 -0.000000261 0.000000982 0.000004953 45 1 -0.000000053 -0.000002258 -0.000000796 46 1 0.000000064 0.000001833 0.000000236 47 1 -0.000000037 -0.000000954 0.000000072 48 1 0.000000078 0.000003167 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001450 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 0.000000051 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= 3.00D-11 DEPred=-1.59D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00289 0.00359 0.00378 0.00613 0.00773 Eigenvalues --- 0.00886 0.01160 0.01318 0.01514 0.01545 Eigenvalues --- 0.01758 0.01840 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02185 0.02190 0.02200 Eigenvalues --- 0.02209 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02286 0.02333 0.02480 Eigenvalues --- 0.02514 0.02786 0.02879 0.03415 0.04055 Eigenvalues --- 0.04716 0.04911 0.05279 0.05546 0.05650 Eigenvalues --- 0.05680 0.05913 0.06063 0.06635 0.06729 Eigenvalues --- 0.07621 0.08276 0.08472 0.09316 0.12669 Eigenvalues --- 0.14722 0.15597 0.15951 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16019 Eigenvalues --- 0.16068 0.16110 0.16266 0.16782 0.17338 Eigenvalues --- 0.17838 0.19896 0.21369 0.21979 0.22308 Eigenvalues --- 0.22649 0.23191 0.23503 0.24102 0.24170 Eigenvalues --- 0.24506 0.24886 0.24950 0.25044 0.25131 Eigenvalues --- 0.25847 0.25961 0.26297 0.26814 0.27931 Eigenvalues --- 0.28739 0.29013 0.29487 0.30313 0.31697 Eigenvalues --- 0.32703 0.33450 0.34129 0.34460 0.34549 Eigenvalues --- 0.34565 0.34584 0.34865 0.35221 0.35279 Eigenvalues --- 0.35469 0.35487 0.35561 0.35633 0.35636 Eigenvalues --- 0.35717 0.35935 0.36122 0.36175 0.36495 Eigenvalues --- 0.38165 0.40129 0.41766 0.42316 0.42925 Eigenvalues --- 0.43312 0.44088 0.44923 0.45875 0.46651 Eigenvalues --- 0.46702 0.46873 0.47537 0.47562 0.47964 Eigenvalues --- 0.48270 0.49655 0.50373 0.51883 0.52841 Eigenvalues --- 0.53146 0.53955 0.56563 0.57576 0.62019 Eigenvalues --- 0.64713 0.78216 1.31319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.99760871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88747102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 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2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 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0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.696292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575280 2.611116 2 9 0 -3.549016 -0.892828 1.752688 3 9 0 -6.948403 -0.977032 -1.461327 4 8 0 -0.786722 0.285428 -1.240527 5 7 0 -2.176574 2.001766 0.771953 6 7 0 1.562167 -1.048761 0.241948 7 7 0 -1.970180 2.735669 -0.340501 8 7 0 -3.793263 3.475000 0.761672 9 7 0 8.674539 0.822546 -1.718253 10 6 0 -1.503633 -0.190088 -0.129143 11 6 0 -0.871356 -1.552359 0.278035 12 6 0 -1.367118 0.826952 1.029342 13 6 0 -2.977647 -0.400925 -0.488531 14 6 0 -0.777683 -2.496309 -0.923294 15 6 0 0.491061 -1.368091 0.895012 16 6 0 -3.933643 -0.747350 0.463660 17 6 0 -3.427255 -0.257160 -1.801617 18 6 0 2.658346 -0.942789 1.073577 19 6 0 -5.271762 -0.946249 0.173249 20 6 0 -4.761805 -0.448901 -2.146725 21 6 0 -3.273824 2.445872 1.406099 22 6 0 2.401169 -1.189163 2.394516 23 6 0 -5.660468 -0.789923 -1.148810 24 6 0 3.961481 -0.574992 0.488682 25 6 0 -2.963029 3.608049 -0.300699 26 6 0 5.147300 -0.667928 1.228094 27 6 0 4.015773 -0.122104 -0.835235 28 6 0 6.361371 -0.307450 0.665600 29 6 0 5.226180 0.239296 -1.407623 30 6 0 6.402985 0.149091 -0.656888 31 6 0 7.661386 0.522236 -1.245573 32 1 0 -1.530174 -1.985191 1.038833 33 1 0 -0.318857 1.128058 1.100288 34 1 0 -1.690835 0.404722 1.980783 35 1 0 -0.106673 -2.071767 -1.670548 36 1 0 -1.762971 -2.646168 -1.370733 37 1 0 -0.385892 -3.465413 -0.607110 38 1 0 -1.007172 1.226947 -1.351372 39 1 0 -2.700787 0.003010 -2.562541 40 1 0 -5.980664 -1.210164 0.947693 41 1 0 -5.109333 -0.338281 -3.166638 42 1 0 -3.641035 1.995443 2.317818 43 1 0 3.078628 -1.157036 3.234637 44 1 0 -3.084636 4.365029 -1.061759 45 1 0 5.127634 -1.037470 2.247883 46 1 0 3.095195 -0.057251 -1.403567 47 1 0 7.278748 -0.382252 1.238564 48 1 0 5.267618 0.592376 -2.431952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969744 3.350240 6.052365 2.987906 0.000000 6 N 2.561670 5.332058 8.679636 3.081407 4.854359 7 N 5.886813 4.476623 6.310555 2.866060 1.348617 8 N 7.035501 4.485497 5.892131 4.818865 2.187283 9 N 9.349405 12.822060 15.728344 9.488528 11.195460 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818292 12 C 3.566919 2.870810 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172807 6.377732 2.799782 5.006340 15 C 1.746748 4.157367 7.813506 2.987872 4.299693 16 C 5.211783 1.353031 3.584286 3.724781 3.277190 17 C 6.212561 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244600 9.935619 4.328058 5.669024 19 C 6.519920 2.337805 2.341775 4.861211 4.316182 20 C 7.362226 4.107718 2.351574 4.142671 4.605200 21 C 5.809648 3.367903 5.782814 4.225852 1.342881 22 C 1.716806 5.992033 10.115682 5.054760 5.811236 23 C 7.466653 3.589917 1.338451 4.991813 4.860080 24 C 3.983416 7.622748 11.090073 5.126003 6.663005 25 C 7.005425 4.981733 6.184919 4.081592 2.085483 26 C 4.705203 8.715026 12.394940 6.497352 7.808614 27 C 4.970296 8.032272 11.015264 4.836766 6.740848 28 C 6.079880 9.987002 13.495267 7.421594 8.845355 29 C 6.288639 9.395389 12.235310 6.015400 7.915657 30 C 6.759823 10.292423 13.422922 7.214645 8.892852 31 C 8.194242 11.690384 14.688100 8.451428 10.151102 32 H 2.793711 2.403865 6.051809 3.302107 4.047824 33 H 3.273677 3.865686 7.412432 2.531469 2.079010 34 H 3.199765 2.277827 6.434235 3.347908 2.061010 35 H 4.393191 4.995815 6.931917 2.490734 5.181117 36 H 4.824826 4.002488 5.448204 3.092615 5.134731 37 H 3.899064 4.710859 7.070239 3.825008 5.915945 38 H 5.158962 4.537577 6.337810 0.973316 2.544868 39 H 6.411978 4.488120 4.496153 2.343315 3.922840 40 H 6.935435 2.581014 2.606577 5.831135 4.981815 41 H 8.315992 5.190556 2.588100 4.773247 5.439614 42 H 5.661346 2.944478 5.835772 4.871661 2.129410 43 H 2.453882 6.796444 11.073655 6.086766 6.607571 44 H 7.963900 5.981790 6.604995 4.685671 3.126034 45 H 4.432968 8.691973 12.632994 6.992758 8.047781 46 H 4.894650 7.403085 10.085791 3.900422 6.063331 47 H 6.784592 10.851981 14.493274 8.464248 9.762396 48 H 7.113973 9.871680 12.354607 6.178086 8.226019 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902673 12.985824 0.000000 10 C 3.205332 2.970251 4.412350 10.351129 0.000000 11 C 2.485347 4.469584 5.834876 10.037402 1.556069 12 C 3.566371 2.425563 3.601387 10.410772 1.547609 13 C 4.643620 3.297745 4.153436 11.780600 1.531774 14 C 2.987990 5.397712 6.898505 10.049441 2.544864 15 C 1.294501 4.942170 6.467515 8.865515 2.532862 16 C 5.508533 4.078392 4.235180 12.891531 2.562598 17 C 5.449507 3.635238 4.542404 12.150149 2.549900 18 C 1.380016 6.078974 7.825433 6.863330 4.397177 19 C 6.835043 4.972012 4.698898 14.184700 3.855129 20 C 6.786620 4.604031 4.979342 13.503166 3.841003 21 C 6.079022 2.198654 1.320684 12.456329 3.526873 22 C 2.314560 6.480225 7.924114 7.766403 4.755469 23 C 7.359868 5.167339 5.032491 14.436646 4.321898 24 C 2.458056 6.843436 8.752886 5.388561 5.513377 25 C 6.515960 1.322263 1.354852 12.049957 4.072482 26 C 3.737739 8.043847 9.864840 4.831551 6.804802 27 C 2.835348 6.651560 8.744731 4.834892 5.564803 28 C 4.874565 8.926789 10.836640 3.508616 7.905927 29 C 4.219617 7.691438 9.824764 3.511104 6.863619 30 C 5.067176 8.769286 10.818385 2.596150 7.931466 31 C 6.471570 9.923986 11.998202 1.157623 9.260205 32 H 3.327837 4.937883 5.917100 10.937142 2.141791 33 H 3.002256 2.717932 4.206459 9.429670 2.157013 34 H 3.964617 3.301471 3.915743 11.013556 2.200144 35 H 2.736642 5.324765 7.090364 9.246027 2.805021 36 H 4.026039 5.483473 6.792491 11.004288 2.764259 37 H 3.218081 6.405815 7.851947 10.085268 3.493644 38 H 3.784048 2.055598 4.157042 9.697096 1.936054 39 H 5.210005 3.597036 4.929362 11.436018 2.718803 40 H 7.577495 5.771743 5.173981 15.033766 4.716348 41 H 7.525434 5.224031 5.630699 13.908288 4.716928 42 H 6.375714 3.225888 2.152638 13.013029 3.915694 43 H 3.356720 7.309256 8.648364 7.730723 5.766032 44 H 7.252693 2.101675 2.149234 12.298714 4.911052 45 H 4.091022 8.444837 10.107107 5.636526 7.095210 46 H 2.457841 5.881202 8.038403 5.657044 4.773994 47 H 5.840957 9.887241 11.734362 3.484614 8.890319 48 H 4.855248 7.832853 10.030370 3.488474 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393056 3.865564 4.488807 17 C 3.540496 3.665214 1.395353 3.578473 4.884586 18 C 3.669232 4.397534 5.873518 4.266991 2.215827 19 C 4.443188 4.373029 2.449141 4.878712 5.823145 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798982 2.529501 3.432433 6.006825 5.383482 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177277 6.507902 24 C 4.935173 5.536400 7.009760 5.305168 3.583005 25 C 5.598199 3.471374 4.013398 6.513566 6.174336 26 C 6.157033 6.686689 8.308601 6.563298 4.720353 27 C 5.212392 5.775194 7.007558 5.349937 4.119446 28 C 7.349310 7.819765 9.410527 7.634251 5.969768 29 C 6.575060 7.053774 8.279940 6.615473 5.505195 30 C 7.528947 7.979810 9.398251 7.657095 6.297704 31 C 8.912520 9.315685 10.705810 8.968466 7.718096 32 H 1.095536 2.816882 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720490 1.090097 2.898701 4.205175 3.013708 35 H 2.156734 4.157006 3.525815 1.090357 2.726636 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724735 38 H 3.224586 2.440769 2.697635 3.754804 3.745019 39 H 3.719524 3.919078 2.131040 3.554161 4.901274 40 H 5.164355 5.043938 3.425743 5.676774 6.473866 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941532 2.862908 3.749435 6.235338 5.514704 43 H 4.949763 5.344548 7.149277 5.826936 3.494838 44 H 6.458261 4.454274 4.801495 7.240108 7.034432 45 H 6.335084 6.866055 8.578388 6.859836 4.841216 46 H 4.560335 5.158789 6.151001 4.602049 3.712584 47 H 8.289509 8.732523 10.400810 8.605170 6.867503 48 H 7.044921 7.487009 8.529240 6.954257 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394145 4.197543 6.839900 4.125308 4.818335 22 C 6.637262 7.242009 1.368108 7.991677 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742086 1.474970 9.246085 9.113560 25 C 4.527232 4.172302 7.361971 5.128011 4.806480 26 C 9.113407 9.103344 2.508847 10.476020 10.470326 27 C 8.079064 7.506717 2.481873 9.378409 8.881029 28 C 10.306387 10.094895 3.779219 11.661057 11.474068 29 C 9.400933 8.676615 3.761310 10.682296 10.038911 30 C 10.435761 9.905002 4.267204 11.755365 11.279616 31 C 11.788895 11.129897 5.705713 13.093350 12.493633 32 H 2.764008 3.827945 4.316423 3.978456 4.790763 33 H 4.121787 4.472362 3.626687 5.449166 5.724481 34 H 2.942638 4.214237 4.642649 4.232651 5.214964 35 H 4.577622 3.786323 4.055878 5.598617 4.952847 36 H 3.417942 2.943274 5.331434 4.193473 3.797783 37 H 4.595754 4.579260 4.296013 5.552195 5.533387 38 H 3.969436 2.874387 4.901444 5.023343 4.187878 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323618 4.699966 7.061413 3.988985 5.211822 43 H 7.551033 8.276482 2.211949 8.896378 9.535875 44 H 5.402234 4.693550 8.106444 5.875239 5.211906 45 H 9.239825 9.497024 2.735935 10.604709 10.837896 46 H 7.305295 6.537642 2.666694 8.560527 7.901780 47 H 11.245065 11.129998 4.657203 12.608263 12.507579 48 H 9.738719 8.758987 4.631820 10.965079 10.087365 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763822 8.815018 0.000000 24 C 7.894106 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228540 8.128332 0.000000 26 C 8.980131 3.028772 11.066725 1.400548 9.295085 27 C 8.047130 3.765216 9.704327 1.400289 7.931169 28 C 10.048189 4.410190 12.167559 2.421230 10.159198 29 C 9.221501 4.947469 10.938253 2.420434 8.923952 30 C 10.157349 5.207352 12.109939 2.792413 9.990669 31 C 11.415365 6.621859 13.386670 4.230940 11.103748 32 H 4.775931 4.234028 4.824290 5.696455 5.927204 33 H 3.249920 3.800405 6.104908 4.647121 3.886485 34 H 2.646207 4.410912 5.194181 5.927468 4.133393 35 H 6.317093 4.857264 5.723632 4.842777 6.503504 36 H 5.993525 5.800001 4.322659 6.365260 6.457580 37 H 6.880149 4.686020 5.939094 5.334318 7.534546 38 H 3.771887 5.611243 5.075624 5.596453 3.255600 39 H 4.695322 7.212742 3.374476 7.350501 4.263919 40 H 4.572059 8.505813 2.162048 9.972982 5.820633 41 H 5.659552 9.383926 2.139944 9.782488 5.328578 42 H 1.081186 6.830507 4.884044 8.231107 3.149098 43 H 7.528489 1.079716 9.783720 2.942528 8.467954 44 H 3.131976 8.537502 5.763334 8.743880 1.080287 45 H 9.133825 2.734616 11.312910 2.160692 9.671346 46 H 7.397584 4.023472 8.789957 2.144554 7.166088 47 H 10.926259 5.077215 13.163930 3.406425 11.098911 48 H 9.545801 5.889414 11.089647 3.405707 9.021090 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143350 8.076547 7.522088 8.388423 33 H 5.755065 4.908989 6.846539 6.150362 7.016352 34 H 6.962558 6.385365 8.189928 7.704140 8.516606 35 H 6.162558 4.636109 7.099719 5.818030 6.952364 36 H 7.643243 6.328628 8.696044 7.561448 8.660593 37 H 6.466074 5.532126 7.557651 6.772078 7.691292 38 H 6.936982 5.226501 7.792174 6.311363 7.520273 39 H 8.741369 6.936240 9.624967 8.014142 9.302232 40 H 11.144695 10.212319 12.378219 11.543041 12.560932 41 H 11.163371 9.420708 12.093968 10.500027 11.792788 42 H 9.247479 8.547073 10.396214 9.777038 10.636739 43 H 2.923157 4.302694 4.254192 5.302104 5.282166 44 H 9.916595 8.402469 10.679086 9.284986 10.390043 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341165 0.000000 34 H 9.893798 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238093 4.687728 0.000000 36 H 9.943488 2.509401 4.736685 4.532746 1.778523 37 H 9.003759 2.491901 4.900987 4.835082 1.775137 38 H 8.697799 4.037876 2.548371 3.499530 3.434282 39 H 10.458424 4.277052 4.511722 4.671528 3.439445 40 H 13.925414 4.518388 6.127530 4.698698 6.488552 41 H 12.943039 5.762697 6.580689 6.223675 5.501806 42 H 11.942061 4.683694 3.643021 2.539147 6.703804 43 H 6.625247 5.171891 4.617359 5.172912 5.919774 44 H 11.413932 6.866886 4.775140 5.184957 7.118373 45 H 4.588771 6.832743 5.972499 6.974438 6.619807 46 H 4.605526 5.574613 4.396590 5.879909 3.792297 47 H 2.671225 8.955803 7.747500 9.034580 8.115531 48 H 2.672553 8.056064 6.631167 8.241815 6.046520 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791467 0.000000 39 H 3.052549 4.605693 2.415219 0.000000 40 H 5.022563 6.229368 5.996735 4.954909 0.000000 41 H 4.444070 6.216191 4.751090 2.506493 4.295010 42 H 6.219091 6.998008 4.581569 5.354602 4.198455 43 H 6.846022 5.664850 6.588522 8.267685 9.343645 44 H 7.141368 8.294923 3.774558 4.628919 6.596033 45 H 7.947497 6.666698 7.464453 9.246997 11.185463 46 H 5.505028 4.936383 4.298989 5.911029 9.446102 47 H 9.679174 8.465170 8.829143 10.685876 13.288418 48 H 7.813036 7.194294 6.398697 7.991238 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138520 0.000000 43 H 10.425421 7.478807 0.000000 44 H 5.536338 4.164860 9.324058 0.000000 45 H 11.601784 9.278632 2.277367 10.372179 0.000000 46 H 8.396528 7.964864 4.766837 7.606820 4.292403 47 H 13.148091 11.227640 4.714404 11.628753 2.464818 48 H 10.444473 10.192792 6.321578 9.266633 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961164985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000129 -0.000002901 -0.000001632 2 9 -0.000000024 -0.000002304 -0.000001030 3 9 0.000000165 0.000001156 -0.000001368 4 8 0.000000076 0.000001292 0.000000423 5 7 -0.000000371 -0.000001278 0.000002193 6 7 -0.000000019 -0.000000196 -0.000000913 7 7 -0.000000180 0.000000052 0.000002889 8 7 -0.000000038 -0.000001070 0.000003976 9 7 -0.000000016 0.000002522 0.000001588 10 6 0.000000075 0.000000033 -0.000000150 11 6 0.000000061 -0.000000362 -0.000001740 12 6 0.000000091 -0.000001349 0.000001016 13 6 0.000000053 0.000000398 -0.000000509 14 6 0.000000190 0.000000951 -0.000002788 15 6 0.000000211 -0.000001021 -0.000001454 16 6 0.000000037 -0.000000789 -0.000000865 17 6 0.000000035 0.000001797 -0.000000482 18 6 -0.000000094 -0.000001020 -0.000000836 19 6 -0.000000080 -0.000000605 -0.000001363 20 6 0.000000153 0.000002101 -0.000000638 21 6 -0.000000270 -0.000001603 0.000002646 22 6 -0.000000025 -0.000002692 -0.000001064 23 6 0.000000153 0.000000911 -0.000001022 24 6 0.000000022 -0.000000293 -0.000000285 25 6 -0.000000478 0.000000098 0.000004387 26 6 0.000000147 -0.000000990 -0.000000375 27 6 0.000000079 0.000001245 0.000000021 28 6 -0.000000143 -0.000000242 -0.000000033 29 6 0.000000278 0.000001869 0.000000825 30 6 0.000000152 0.000001225 0.000000563 31 6 -0.000000248 0.000001907 0.000001207 32 1 0.000000043 -0.000001308 -0.000002195 33 1 -0.000000102 -0.000001276 0.000001431 34 1 -0.000000210 -0.000002442 0.000000515 35 1 0.000000253 0.000001907 -0.000002265 36 1 0.000000261 0.000001406 -0.000002992 37 1 0.000000281 0.000000658 -0.000003875 38 1 -0.000000091 0.000001502 0.000001483 39 1 0.000000158 0.000002727 -0.000000011 40 1 0.000000060 -0.000001528 -0.000001560 41 1 0.000000201 0.000003241 -0.000000529 42 1 -0.000000292 -0.000002910 0.000002172 43 1 -0.000000080 -0.000003505 -0.000001025 44 1 -0.000000262 0.000000947 0.000004979 45 1 -0.000000075 -0.000002200 -0.000000726 46 1 0.000000052 0.000001750 0.000000206 47 1 -0.000000098 -0.000000889 0.000000119 48 1 0.000000042 0.000003079 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000100 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= -1.73D-11 DEPred=-1.70D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00338 0.00450 0.00675 0.00782 Eigenvalues --- 0.00927 0.01152 0.01367 0.01518 0.01543 Eigenvalues --- 0.01777 0.01853 0.01947 0.02098 0.02122 Eigenvalues --- 0.02150 0.02158 0.02185 0.02192 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02251 Eigenvalues --- 0.02275 0.02281 0.02289 0.02345 0.02491 Eigenvalues --- 0.02516 0.02791 0.02886 0.03460 0.04054 Eigenvalues --- 0.04719 0.04907 0.05286 0.05547 0.05650 Eigenvalues --- 0.05683 0.05915 0.06090 0.06725 0.06847 Eigenvalues --- 0.07666 0.08416 0.08488 0.09337 0.12688 Eigenvalues --- 0.14718 0.15655 0.15948 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16009 0.16012 0.16022 Eigenvalues --- 0.16073 0.16109 0.16270 0.16745 0.17393 Eigenvalues --- 0.17809 0.19963 0.21385 0.21984 0.22318 Eigenvalues --- 0.22647 0.23237 0.23526 0.24095 0.24184 Eigenvalues --- 0.24453 0.24841 0.24948 0.25024 0.25134 Eigenvalues --- 0.25935 0.25978 0.26229 0.26796 0.27942 Eigenvalues --- 0.28836 0.29127 0.29510 0.30443 0.31696 Eigenvalues --- 0.32773 0.33462 0.34164 0.34463 0.34546 Eigenvalues --- 0.34561 0.34585 0.34838 0.35194 0.35287 Eigenvalues --- 0.35466 0.35486 0.35565 0.35632 0.35644 Eigenvalues --- 0.35722 0.35938 0.36113 0.36202 0.36466 Eigenvalues --- 0.38166 0.40179 0.41730 0.42296 0.42938 Eigenvalues --- 0.43300 0.44108 0.45034 0.45862 0.46693 Eigenvalues --- 0.46726 0.46933 0.47546 0.47595 0.47938 Eigenvalues --- 0.48308 0.49730 0.50475 0.52305 0.52858 Eigenvalues --- 0.53193 0.53972 0.56673 0.57958 0.62072 Eigenvalues --- 0.64743 0.77901 1.31361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.04212879D-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: 0.32964 0.67036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 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 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.209912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575282 2.611112 2 9 0 -3.549015 -0.892827 1.752685 3 9 0 -6.948404 -0.977032 -1.461327 4 8 0 -0.786723 0.285430 -1.240531 5 7 0 -2.176575 2.001763 0.771955 6 7 0 1.562167 -1.048762 0.241945 7 7 0 -1.970191 2.735664 -0.340502 8 7 0 -3.793253 3.475009 0.761697 9 7 0 8.674541 0.822542 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552360 0.278028 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496307 -0.923304 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427257 -0.257161 -1.801620 18 6 0 2.658345 -0.942790 1.073575 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761807 -0.448902 -2.146727 21 6 0 -3.273812 2.445879 1.406117 22 6 0 2.401165 -1.189165 2.394514 23 6 0 -5.660469 -0.789923 -1.148811 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963033 3.608051 -0.300686 26 6 0 5.147295 -0.667905 1.228103 27 6 0 4.015777 -0.122127 -0.835242 28 6 0 6.361367 -0.307428 0.665610 29 6 0 5.226185 0.239272 -1.407630 30 6 0 6.402986 0.149090 -0.656886 31 6 0 7.661388 0.522234 -1.245570 32 1 0 -1.530175 -1.985194 1.038824 33 1 0 -0.318856 1.128056 1.100284 34 1 0 -1.690832 0.404717 1.980781 35 1 0 -0.106672 -2.071762 -1.670556 36 1 0 -1.762969 -2.646166 -1.370743 37 1 0 -0.385889 -3.465411 -0.607122 38 1 0 -1.007179 1.226948 -1.351376 39 1 0 -2.700789 0.003009 -2.562544 40 1 0 -5.980663 -1.210163 0.947692 41 1 0 -5.109336 -0.338283 -3.166639 42 1 0 -3.641013 1.995453 2.317842 43 1 0 3.078623 -1.157040 3.234636 44 1 0 -3.084647 4.365031 -1.061745 45 1 0 5.127626 -1.037427 2.247899 46 1 0 3.095202 -0.057292 -1.403581 47 1 0 7.278741 -0.382212 1.238581 48 1 0 5.267626 0.592333 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969739 3.350235 6.052365 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854359 7 N 5.886813 4.476613 6.310543 2.866059 1.348617 8 N 7.035492 4.485499 5.892154 4.818875 2.187283 9 N 9.349406 12.822059 15.728347 9.488532 11.195463 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818291 12 C 3.566916 2.870808 6.372483 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172811 6.377733 2.799781 5.006340 15 C 1.746748 4.157367 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610054 2.753478 3.645577 18 C 2.536693 6.244598 9.935619 4.328060 5.669022 19 C 6.519916 2.337806 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809639 3.367907 5.782835 4.225860 1.342880 22 C 1.716806 5.992029 10.115679 5.054761 5.811233 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663004 25 C 7.005421 4.981727 6.184921 4.081598 2.085482 26 C 4.705203 8.715021 12.394940 6.497351 7.808602 27 C 4.970297 8.032274 11.015267 4.836773 6.740862 28 C 6.079881 9.986997 13.495268 7.421594 8.845345 29 C 6.288640 9.395391 12.235313 6.015407 7.915669 30 C 6.759823 10.292421 13.422924 7.214648 8.892854 31 C 8.194243 11.690383 14.688103 8.451431 10.151105 32 H 2.793711 2.403867 6.051806 3.302107 4.047824 33 H 3.273676 3.865685 7.412432 2.531469 2.079010 34 H 3.199758 2.277826 6.434237 3.347908 2.061010 35 H 4.393192 4.995818 6.931919 2.490732 5.181117 36 H 4.824827 4.002495 5.448206 3.092614 5.134732 37 H 3.899065 4.710865 7.070240 3.825008 5.915945 38 H 5.158965 4.537574 6.337805 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922844 40 H 6.935430 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773247 5.439617 42 H 5.661332 2.944491 5.835805 4.871670 2.129410 43 H 2.453881 6.796439 11.073651 6.086768 6.607567 44 H 7.963898 5.981783 6.604992 4.685676 3.126034 45 H 4.432968 8.691965 12.632993 6.992755 8.047760 46 H 4.894652 7.403091 10.085796 3.900434 6.063357 47 H 6.784592 10.851974 14.493273 8.464246 9.762381 48 H 7.113974 9.871685 12.354612 6.178095 8.226039 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902685 12.985823 0.000000 10 C 3.205333 2.970248 4.412358 10.351130 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566369 2.425563 3.601387 10.410771 1.547609 13 C 4.643621 3.297736 4.153450 11.780602 1.531774 14 C 2.987990 5.397708 6.898516 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078381 4.235191 12.891532 2.562598 17 C 5.449508 3.635231 4.542427 12.150153 2.549900 18 C 1.380016 6.078978 7.825428 6.863330 4.397176 19 C 6.835043 4.972000 4.698912 14.184701 3.855128 20 C 6.786621 4.604022 4.979368 13.503171 3.841003 21 C 6.079021 2.198654 1.320684 12.456324 3.526881 22 C 2.314560 6.480228 7.924105 7.766403 4.755468 23 C 7.359869 5.167328 5.032513 14.436649 4.321898 24 C 2.458056 6.843443 8.752881 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049966 4.072485 26 C 3.737741 8.043843 9.864820 4.831550 6.804799 27 C 2.835346 6.651583 8.744745 4.834892 5.564807 28 C 4.874566 8.926788 10.836622 3.508616 7.905925 29 C 4.219615 7.691461 9.824777 3.511104 6.863623 30 C 5.067176 8.769296 10.818383 2.596150 7.931467 31 C 6.471570 9.923998 11.998200 1.157623 9.260206 32 H 3.327837 4.937879 5.917106 10.937141 2.141791 33 H 3.002254 2.717936 4.206455 9.429669 2.157013 34 H 3.964613 3.301471 3.915742 11.013553 2.200144 35 H 2.736643 5.324762 7.090375 9.246025 2.805020 36 H 4.026039 5.483468 6.792506 11.004286 2.764260 37 H 3.218079 6.405812 7.851957 10.085264 3.493645 38 H 3.784054 2.055598 4.157051 9.697105 1.936053 39 H 5.210007 3.597033 4.929386 11.436022 2.718803 40 H 7.577494 5.771731 5.173992 15.033767 4.716348 41 H 7.525435 5.224024 5.630728 13.908293 4.716928 42 H 6.375710 3.225888 2.152638 13.013018 3.915704 43 H 3.356720 7.309260 8.648352 7.730725 5.766031 44 H 7.252698 2.101676 2.149233 12.298728 4.911054 45 H 4.091025 8.444824 10.107075 5.636525 7.095205 46 H 2.457837 5.881237 8.038432 5.657044 4.774003 47 H 5.840958 9.887234 11.734336 3.484613 8.890314 48 H 4.855246 7.832884 10.030395 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397530 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798988 2.529501 3.432448 6.006835 5.383481 22 C 3.914182 4.486465 6.153448 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536397 7.009761 5.305168 3.583005 25 C 5.598202 3.471375 4.013400 6.513571 6.174338 26 C 6.157034 6.686678 8.308600 6.563304 4.720354 27 C 5.212390 5.775202 7.007562 5.349929 4.119444 28 C 7.349311 7.819756 9.410526 7.634256 5.969769 29 C 6.575059 7.053780 8.279944 6.615465 5.505194 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473865 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941540 2.862908 3.749456 6.235351 5.514701 43 H 4.949763 5.344544 7.149275 5.826937 3.494838 44 H 6.458263 4.454275 4.801495 7.240111 7.034434 45 H 6.335088 6.866038 8.578384 6.859849 4.841219 46 H 4.560332 5.158806 6.151008 4.602031 3.712582 47 H 8.289511 8.732509 10.400807 8.605178 6.867504 48 H 7.044918 7.487021 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394157 4.197564 6.839893 4.125324 4.818359 22 C 6.637259 7.242008 1.368108 7.991674 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527230 4.172310 7.361972 5.128009 4.806487 26 C 9.113404 9.103344 2.508848 10.476018 10.470327 27 C 8.079067 7.506722 2.481873 9.378412 8.881033 28 C 10.306385 10.094895 3.779219 11.661055 11.474069 29 C 9.400936 8.676619 3.761310 10.682299 10.038916 30 C 10.435762 9.905005 4.267204 11.755366 11.279619 31 C 11.788895 11.129900 5.705714 13.093351 12.493636 32 H 2.764008 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472363 3.626684 5.449166 5.724481 34 H 2.942638 4.214239 4.642643 4.232652 5.214966 35 H 4.577625 3.786322 4.055879 5.598620 4.952847 36 H 3.417947 2.943272 5.331434 4.193478 3.797782 37 H 4.595758 4.579258 4.296013 5.552199 5.533386 38 H 3.969432 2.874383 4.901450 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323641 4.699993 7.061401 3.989014 5.211854 43 H 7.551030 8.276481 2.211950 8.896374 9.535873 44 H 5.402229 4.693555 8.106448 5.875233 5.211910 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305301 6.537648 2.666694 8.560533 7.901785 47 H 11.245061 11.129998 4.657203 12.608259 12.507580 48 H 9.738724 8.758993 4.631821 10.965084 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763843 8.815015 0.000000 24 C 7.894098 2.538501 9.762657 0.000000 25 C 2.088158 7.684531 5.228542 8.128335 0.000000 26 C 8.980110 3.028771 11.066724 1.400548 9.295075 27 C 8.047139 3.765218 9.704330 1.400289 7.931190 28 C 10.048170 4.410189 12.167558 2.421230 10.159191 29 C 9.221509 4.947471 10.938257 2.420434 8.923973 30 C 10.157343 5.207353 12.109941 2.792413 9.990676 31 C 11.415360 6.621860 13.386672 4.230940 11.103756 32 H 4.775937 4.234028 4.824287 5.696455 5.927205 33 H 3.249916 3.800403 6.104908 4.647118 3.886485 34 H 2.646205 4.410904 5.194182 5.927463 4.133393 35 H 6.317101 4.857265 5.723634 4.842777 6.503508 36 H 5.993539 5.800002 4.322661 6.365260 6.457585 37 H 6.880158 4.686021 5.939095 5.334316 7.534550 38 H 3.771894 5.611248 5.075620 5.596461 3.255606 39 H 4.695342 7.212742 3.374476 7.350503 4.263930 40 H 4.572071 8.505809 2.162048 9.972981 5.820629 41 H 5.659576 9.383925 2.139944 9.782490 5.328588 42 H 1.081186 6.830490 4.884077 8.231094 3.149098 43 H 7.528475 1.079716 9.783717 2.942529 8.467952 44 H 3.131976 8.537503 5.763332 8.743886 1.080287 45 H 9.133793 2.734613 11.312908 2.160692 9.671325 46 H 7.397608 4.023475 8.789962 2.144554 7.166124 47 H 10.926231 5.077214 13.163929 3.406425 11.098896 48 H 9.545819 5.889416 11.089652 3.405707 9.021123 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755052 4.908998 6.846528 6.150370 7.016351 34 H 6.962545 6.385369 8.189917 7.704143 8.516602 35 H 6.162566 4.636099 7.099724 5.818021 6.952363 36 H 7.643250 6.328620 8.696049 7.561440 8.660592 37 H 6.466083 5.532111 7.557657 6.772065 7.691288 38 H 6.936983 5.226517 7.792177 6.311378 7.520281 39 H 8.741371 6.936245 9.624969 8.014148 9.302236 40 H 11.144691 10.212321 12.378216 11.543043 12.560932 41 H 11.163373 9.420712 12.093970 10.500032 11.792792 42 H 9.247452 8.547077 10.396189 9.777040 10.636728 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916588 8.402494 10.679083 9.285012 10.390055 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339925 3.341166 0.000000 34 H 9.893794 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532747 1.778523 37 H 9.003755 2.491901 4.900987 4.835081 1.775137 38 H 8.697808 4.037876 2.548374 3.499531 3.434280 39 H 10.458428 4.277049 4.511724 4.671529 3.439442 40 H 13.925414 4.518388 6.127529 4.698698 6.488555 41 H 12.943044 5.762693 6.580690 6.223677 5.501805 42 H 11.942050 4.683703 3.643014 2.539145 6.703814 43 H 6.625249 5.171890 4.617357 5.172905 5.919775 44 H 11.413945 6.866887 4.775142 5.184956 7.118377 45 H 4.588771 6.832747 5.972479 6.974418 6.619820 46 H 4.605526 5.574609 4.396610 5.879922 3.792277 47 H 2.671225 8.955805 7.747485 9.034565 8.115540 48 H 2.672553 8.056061 6.631181 8.241824 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052544 4.605689 2.415216 0.000000 40 H 5.022569 6.229373 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219110 6.998020 4.581577 5.354627 4.198481 43 H 6.846022 5.664851 6.588527 8.267685 9.343640 44 H 7.141372 8.294926 3.774563 4.628929 6.596024 45 H 7.947510 6.666717 7.464450 9.246997 11.185458 46 H 5.505013 4.936357 4.299014 5.911036 9.446107 47 H 9.679182 8.465181 8.829142 10.685877 13.288413 48 H 7.813023 7.194274 6.398717 7.991245 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138553 0.000000 43 H 10.425419 7.478786 0.000000 44 H 5.536344 4.164860 9.324058 0.000000 45 H 11.601785 9.278593 2.277360 10.372161 0.000000 46 H 8.396533 7.964882 4.766842 7.606860 4.292403 47 H 13.148093 11.227606 4.714401 11.628741 2.464817 48 H 10.444479 10.192804 6.321582 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958558831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000076 -0.000002937 -0.000001662 2 9 -0.000000061 -0.000002277 -0.000001144 3 9 0.000000082 0.000001150 -0.000001392 4 8 0.000000024 0.000001380 0.000000379 5 7 -0.000000203 -0.000001079 0.000002162 6 7 0.000000066 -0.000000187 -0.000000934 7 7 -0.000000225 0.000000147 0.000003324 8 7 -0.000000398 -0.000001016 0.000003834 9 7 0.000000016 0.000002554 0.000001538 10 6 -0.000000020 0.000000024 -0.000000097 11 6 0.000000068 -0.000000386 -0.000001687 12 6 -0.000000098 -0.000001212 0.000001038 13 6 -0.000000051 0.000000295 -0.000000517 14 6 0.000000201 0.000000959 -0.000002774 15 6 0.000000067 -0.000001034 -0.000001415 16 6 0.000000101 -0.000000798 -0.000000951 17 6 0.000000171 0.000001800 -0.000000293 18 6 -0.000000003 -0.000001047 -0.000000785 19 6 0.000000068 -0.000000596 -0.000001240 20 6 0.000000145 0.000002109 -0.000000691 21 6 -0.000000041 -0.000001988 0.000002712 22 6 -0.000000017 -0.000002614 -0.000001149 23 6 0.000000140 0.000000895 -0.000001015 24 6 -0.000000025 -0.000000298 -0.000000331 25 6 -0.000000221 0.000000092 0.000004095 26 6 -0.000000008 -0.000001059 -0.000000382 27 6 0.000000040 0.000001234 0.000000186 28 6 -0.000000055 -0.000000354 0.000000141 29 6 0.000000011 0.000001948 0.000000702 30 6 0.000000030 0.000001187 0.000000637 31 6 0.000000051 0.000001962 0.000001124 32 1 0.000000091 -0.000001308 -0.000002237 33 1 -0.000000176 -0.000001316 0.000001409 34 1 -0.000000144 -0.000002403 0.000000468 35 1 0.000000240 0.000001891 -0.000002264 36 1 0.000000261 0.000001418 -0.000002998 37 1 0.000000273 0.000000647 -0.000003872 38 1 -0.000000013 0.000001437 0.000001467 39 1 0.000000129 0.000002725 -0.000000021 40 1 0.000000029 -0.000001531 -0.000001576 41 1 0.000000178 0.000003246 -0.000000562 42 1 -0.000000328 -0.000002929 0.000002231 43 1 -0.000000099 -0.000003505 -0.000001042 44 1 -0.000000283 0.000000993 0.000004961 45 1 -0.000000054 -0.000002249 -0.000000770 46 1 0.000000088 0.000001812 0.000000230 47 1 -0.000000045 -0.000000937 0.000000090 48 1 0.000000074 0.000003151 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001449 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 0.000000028 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= -4.09D-11 DEPred=-4.21D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00299 0.00301 0.00381 0.00613 0.00769 Eigenvalues --- 0.00888 0.01162 0.01328 0.01515 0.01544 Eigenvalues --- 0.01761 0.01842 0.01945 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02185 0.02190 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02287 0.02335 0.02483 Eigenvalues --- 0.02515 0.02786 0.02876 0.03424 0.04057 Eigenvalues --- 0.04716 0.04907 0.05277 0.05545 0.05650 Eigenvalues --- 0.05678 0.05916 0.06080 0.06657 0.06710 Eigenvalues --- 0.07612 0.08241 0.08482 0.09316 0.12665 Eigenvalues --- 0.14737 0.15599 0.15953 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16020 Eigenvalues --- 0.16068 0.16112 0.16264 0.16770 0.17342 Eigenvalues --- 0.17838 0.19900 0.21354 0.21982 0.22311 Eigenvalues --- 0.22654 0.23194 0.23504 0.24100 0.24164 Eigenvalues --- 0.24502 0.24879 0.24949 0.25040 0.25131 Eigenvalues --- 0.25848 0.25958 0.26298 0.26816 0.27929 Eigenvalues --- 0.28759 0.28971 0.29486 0.30316 0.31694 Eigenvalues --- 0.32656 0.33427 0.34132 0.34461 0.34554 Eigenvalues --- 0.34568 0.34585 0.34859 0.35207 0.35284 Eigenvalues --- 0.35469 0.35486 0.35563 0.35636 0.35639 Eigenvalues --- 0.35718 0.35935 0.36120 0.36173 0.36487 Eigenvalues --- 0.38091 0.40115 0.41768 0.42325 0.42926 Eigenvalues --- 0.43308 0.44107 0.44940 0.45884 0.46683 Eigenvalues --- 0.46708 0.46874 0.47536 0.47568 0.47987 Eigenvalues --- 0.48261 0.49646 0.50310 0.51915 0.52845 Eigenvalues --- 0.53276 0.53962 0.56552 0.57548 0.62003 Eigenvalues --- 0.64616 0.78307 1.31368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.15411122D-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= 2.98813232D-03 Skip linear search -- no minimum in search direction. 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 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 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2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02913 0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00000 -0.00000 -1.02244 D11 1.05204 -0.00000 0.00000 -0.00000 -0.00000 1.05204 D12 3.12375 0.00000 0.00000 -0.00000 -0.00000 3.12375 D13 1.96212 -0.00000 0.00000 -0.00001 -0.00001 1.96212 D14 -2.24659 -0.00000 0.00000 -0.00001 -0.00001 -2.24659 D15 -0.17488 0.00000 0.00000 -0.00001 -0.00001 -0.17488 D16 -0.02136 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01892 -0.00000 0.00000 0.00000 0.00000 -3.01892 D19 0.12768 -0.00000 0.00000 0.00000 0.00000 0.12769 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00000 -0.00000 -0.90657 D31 1.24125 -0.00000 0.00000 -0.00000 -0.00000 1.24125 D32 -2.99130 0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97252 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 -0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 -0.00000 0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94359 0.00000 0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 0.00000 0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03431 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289 D64 -1.27583 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00001 0.00001 -2.95247 D90 0.18954 0.00000 0.00000 0.00001 0.00001 0.18955 D91 0.19919 0.00000 0.00000 0.00001 0.00001 0.19920 D92 -2.94197 0.00000 0.00000 0.00001 0.00001 -2.94196 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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=-1.068929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575282 2.611113 2 9 0 -3.549015 -0.892827 1.752686 3 9 0 -6.948404 -0.977033 -1.461327 4 8 0 -0.786723 0.285429 -1.240529 5 7 0 -2.176574 2.001764 0.771954 6 7 0 1.562167 -1.048761 0.241946 7 7 0 -1.970187 2.735665 -0.340502 8 7 0 -3.793256 3.475007 0.761688 9 7 0 8.674540 0.822545 -1.718250 10 6 0 -1.503633 -0.190088 -0.129146 11 6 0 -0.871356 -1.552360 0.278030 12 6 0 -1.367118 0.826951 1.029341 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777682 -2.496308 -0.923300 15 6 0 0.491060 -1.368092 0.895009 16 6 0 -3.933643 -0.747349 0.463659 17 6 0 -3.427256 -0.257161 -1.801619 18 6 0 2.658345 -0.942790 1.073576 19 6 0 -5.271762 -0.946249 0.173248 20 6 0 -4.761806 -0.448902 -2.146726 21 6 0 -3.273815 2.445877 1.406110 22 6 0 2.401167 -1.189165 2.394514 23 6 0 -5.660469 -0.789924 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963031 3.608051 -0.300691 26 6 0 5.147297 -0.667914 1.228099 27 6 0 4.015775 -0.122118 -0.835239 28 6 0 6.361369 -0.307436 0.665606 29 6 0 5.226183 0.239281 -1.407627 30 6 0 6.402985 0.149091 -0.656886 31 6 0 7.661387 0.522235 -1.245571 32 1 0 -1.530174 -1.985193 1.038828 33 1 0 -0.318857 1.128056 1.100286 34 1 0 -1.690834 0.404719 1.980782 35 1 0 -0.106673 -2.071764 -1.670553 36 1 0 -1.762969 -2.646167 -1.370739 37 1 0 -0.385890 -3.465412 -0.607118 38 1 0 -1.007177 1.226948 -1.351375 39 1 0 -2.700788 0.003009 -2.562543 40 1 0 -5.980664 -1.210164 0.947692 41 1 0 -5.109335 -0.338283 -3.166639 42 1 0 -3.641021 1.995451 2.317833 43 1 0 3.078625 -1.157040 3.234636 44 1 0 -3.084641 4.365031 -1.061751 45 1 0 5.127629 -1.037444 2.247893 46 1 0 3.095199 -0.057276 -1.403576 47 1 0 7.278744 -0.382227 1.238574 48 1 0 5.267623 0.592350 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969742 3.350237 6.052366 2.987906 0.000000 6 N 2.561670 5.332057 8.679637 3.081409 4.854359 7 N 5.886814 4.476617 6.310548 2.866059 1.348617 8 N 7.035497 4.485500 5.892149 4.818871 2.187283 9 N 9.349406 12.822059 15.728345 9.488530 11.195461 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566918 2.870809 6.372483 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829039 14 C 3.956147 4.172810 6.377732 2.799782 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277188 17 C 6.212560 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244599 9.935619 4.328059 5.669023 19 C 6.519918 2.337805 2.341775 4.861211 4.316181 20 C 7.362224 4.107718 2.351574 4.142671 4.605202 21 C 5.809643 3.367907 5.782829 4.225857 1.342880 22 C 1.716806 5.992030 10.115680 5.054761 5.811235 23 C 7.466651 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622747 11.090074 5.126005 6.663004 25 C 7.005423 4.981731 6.184922 4.081596 2.085482 26 C 4.705203 8.715023 12.394940 6.497352 7.808607 27 C 4.970296 8.032273 11.015266 4.836770 6.740856 28 C 6.079880 9.986999 13.495268 7.421594 8.845349 29 C 6.288640 9.395390 12.235312 6.015404 7.915664 30 C 6.759823 10.292422 13.422923 7.214647 8.892853 31 C 8.194242 11.690384 14.688102 8.451430 10.151103 32 H 2.793711 2.403867 6.051807 3.302107 4.047824 33 H 3.273677 3.865685 7.412432 2.531469 2.079010 34 H 3.199762 2.277826 6.434236 3.347908 2.061010 35 H 4.393192 4.995816 6.931918 2.490732 5.181116 36 H 4.824826 4.002492 5.448205 3.092615 5.134731 37 H 3.899064 4.710863 7.070240 3.825008 5.915945 38 H 5.158965 4.537575 6.337807 0.973316 2.544869 39 H 6.411977 4.488119 4.496153 2.343316 3.922843 40 H 6.935432 2.581013 2.606577 5.831134 4.981813 41 H 8.315990 5.190556 2.588100 4.773247 5.439616 42 H 5.661339 2.944488 5.835794 4.871666 2.129410 43 H 2.453881 6.796441 11.073653 6.086768 6.607569 44 H 7.963900 5.981787 6.604996 4.685674 3.126034 45 H 4.432968 8.691968 12.632994 6.992756 8.047768 46 H 4.894651 7.403089 10.085794 3.900429 6.063347 47 H 6.784592 10.851976 14.493274 8.464247 9.762386 48 H 7.113973 9.871683 12.354610 6.178091 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902680 12.985822 0.000000 10 C 3.205333 2.970249 4.412355 10.351130 0.000000 11 C 2.485347 4.469583 5.834881 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410771 1.547609 13 C 4.643620 3.297740 4.153446 11.780601 1.531774 14 C 2.987990 5.397709 6.898512 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078385 4.235189 12.891531 2.562598 17 C 5.449507 3.635234 4.542420 12.150151 2.549900 18 C 1.380016 6.078976 7.825430 6.863330 4.397177 19 C 6.835043 4.972005 4.698910 14.184701 3.855128 20 C 6.786621 4.604026 4.979360 13.503169 3.841003 21 C 6.079021 2.198654 1.320684 12.456325 3.526878 22 C 2.314560 6.480227 7.924109 7.766403 4.755468 23 C 7.359869 5.167332 5.032507 14.436647 4.321898 24 C 2.458056 6.843440 8.752882 5.388561 5.513377 25 C 6.515962 1.322263 1.354851 12.049961 4.072484 26 C 3.737740 8.043845 9.864827 4.831551 6.804800 27 C 2.835346 6.651573 8.744738 4.834892 5.564805 28 C 4.874566 8.926788 10.836628 3.508616 7.905926 29 C 4.219616 7.691451 9.824771 3.511104 6.863621 30 C 5.067176 8.769291 10.818382 2.596150 7.931467 31 C 6.471570 9.923993 11.998199 1.157623 9.260205 32 H 3.327837 4.937881 5.917105 10.937141 2.141791 33 H 3.002254 2.717935 4.206456 9.429669 2.157013 34 H 3.964614 3.301471 3.915742 11.013555 2.200144 35 H 2.736643 5.324763 7.090371 9.246026 2.805020 36 H 4.026039 5.483470 6.792502 11.004287 2.764260 37 H 3.218079 6.405813 7.851955 10.085265 3.493645 38 H 3.784052 2.055597 4.157047 9.697101 1.936054 39 H 5.210006 3.597034 4.929378 11.436020 2.718803 40 H 7.577494 5.771736 5.173991 15.033767 4.716348 41 H 7.525435 5.224027 5.630719 13.908291 4.716928 42 H 6.375712 3.225888 2.152638 13.013021 3.915701 43 H 3.356719 7.309260 8.648357 7.730724 5.766031 44 H 7.252696 2.101676 2.149233 12.298721 4.911054 45 H 4.091023 8.444829 10.107087 5.636526 7.095207 46 H 2.457839 5.881222 8.038420 5.657044 4.773999 47 H 5.840957 9.887237 11.734345 3.484613 8.890316 48 H 4.855246 7.832871 10.030384 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865566 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397532 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878714 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798986 2.529501 3.432444 6.006832 5.383482 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471374 4.013400 6.513569 6.174337 26 C 6.157034 6.686682 8.308600 6.563301 4.720354 27 C 5.212391 5.775199 7.007561 5.349932 4.119445 28 C 7.349310 7.819760 9.410527 7.634254 5.969769 29 C 6.575059 7.053778 8.279942 6.615468 5.505195 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705811 8.968464 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205175 3.013706 35 H 2.156734 4.157005 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697633 3.754803 3.745022 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164355 5.043938 3.425743 5.676777 6.473865 41 H 5.594657 5.741794 3.423487 5.334122 6.994420 42 H 4.941538 2.862908 3.749449 6.235347 5.514703 43 H 4.949763 5.344547 7.149276 5.826936 3.494838 44 H 6.458263 4.454275 4.801496 7.240111 7.034433 45 H 6.335087 6.866045 8.578386 6.859844 4.841218 46 H 4.560333 5.158799 6.151006 4.602038 3.712582 47 H 8.289510 8.732514 10.400808 8.605175 6.867504 48 H 7.044919 7.487016 8.529243 6.954249 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394154 4.197558 6.839895 4.125320 4.818352 22 C 6.637260 7.242008 1.368108 7.991675 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742087 1.474970 9.246085 9.113561 25 C 4.527232 4.172308 7.361971 5.128012 4.806486 26 C 9.113405 9.103344 2.508848 10.476019 10.470327 27 C 8.079066 7.506720 2.481873 9.378411 8.881032 28 C 10.306386 10.094895 3.779219 11.661056 11.474068 29 C 9.400934 8.676617 3.761310 10.682298 10.038914 30 C 10.435761 9.905003 4.267204 11.755365 11.279618 31 C 11.788895 11.129899 5.705713 13.093351 12.493635 32 H 2.764008 3.827943 4.316423 3.978456 4.790760 33 H 4.121786 4.472363 3.626685 5.449166 5.724481 34 H 2.942638 4.214238 4.642646 4.232651 5.214965 35 H 4.577624 3.786322 4.055879 5.598619 4.952846 36 H 3.417945 2.943273 5.331434 4.193476 3.797782 37 H 4.595757 4.579259 4.296012 5.552198 5.533387 38 H 3.969434 2.874384 4.901448 5.023340 4.187875 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323634 4.699984 7.061405 3.989005 5.211844 43 H 7.551031 8.276481 2.211949 8.896376 9.535874 44 H 5.402232 4.693554 8.106446 5.875238 5.211910 45 H 9.239822 9.497023 2.735936 10.604707 10.837896 46 H 7.305299 6.537646 2.666694 8.560530 7.901783 47 H 11.245062 11.129997 4.657203 12.608260 12.507579 48 H 9.738721 8.758990 4.631820 10.965082 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763837 8.815016 0.000000 24 C 7.894100 2.538500 9.762657 0.000000 25 C 2.088158 7.684532 5.228543 8.128333 0.000000 26 C 8.980118 3.028772 11.066724 1.400548 9.295078 27 C 8.047135 3.765217 9.704328 1.400289 7.931181 28 C 10.048177 4.410189 12.167558 2.421230 10.159192 29 C 9.221505 4.947470 10.938255 2.420434 8.923964 30 C 10.157345 5.207353 12.109940 2.792413 9.990672 31 C 11.415361 6.621860 13.386671 4.230940 11.103752 32 H 4.775936 4.234028 4.824288 5.696455 5.927205 33 H 3.249917 3.800404 6.104908 4.647119 3.886485 34 H 2.646206 4.410908 5.194181 5.927465 4.133393 35 H 6.317098 4.857264 5.723633 4.842778 6.503507 36 H 5.993535 5.800001 4.322660 6.365260 6.457584 37 H 6.880156 4.686020 5.939095 5.334316 7.534549 38 H 3.771891 5.611247 5.075621 5.596458 3.255603 39 H 4.695335 7.212742 3.374476 7.350502 4.263927 40 H 4.572069 8.505811 2.162048 9.972981 5.820632 41 H 5.659569 9.383926 2.139944 9.782489 5.328586 42 H 1.081186 6.830497 4.884066 8.231099 3.149098 43 H 7.528481 1.079716 9.783718 2.942529 8.467953 44 H 3.131976 8.537503 5.763335 8.743883 1.080287 45 H 9.133805 2.734614 11.312909 2.160692 9.671333 46 H 7.397598 4.023474 8.789960 2.144554 7.166109 47 H 10.926241 5.077214 13.163929 3.406425 11.098901 48 H 9.545811 5.889416 11.089650 3.405707 9.021109 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755057 4.908995 6.846532 6.150367 7.016351 34 H 6.962550 6.385367 8.189922 7.704142 8.516604 35 H 6.162563 4.636103 7.099722 5.818025 6.952364 36 H 7.643247 6.328623 8.696047 7.561443 8.660593 37 H 6.466079 5.532116 7.557654 6.772070 7.691289 38 H 6.936983 5.226511 7.792176 6.311372 7.520278 39 H 8.741370 6.936243 9.624968 8.014145 9.302234 40 H 11.144692 10.212320 12.378217 11.543042 12.560931 41 H 11.163372 9.420711 12.093969 10.500030 11.792790 42 H 9.247462 8.547075 10.396198 9.777039 10.636731 43 H 2.923155 4.302697 4.254192 5.302106 5.282167 44 H 9.916590 8.402483 10.679083 9.285001 10.390049 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339925 3.341166 0.000000 34 H 9.893796 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238092 4.687727 0.000000 36 H 9.943487 2.509400 4.736685 4.532747 1.778523 37 H 9.003756 2.491901 4.900987 4.835082 1.775137 38 H 8.697805 4.037876 2.548373 3.499531 3.434280 39 H 10.458427 4.277050 4.511723 4.671529 3.439442 40 H 13.925414 4.518388 6.127529 4.698697 6.488554 41 H 12.943042 5.762695 6.580690 6.223676 5.501805 42 H 11.942053 4.683701 3.643016 2.539146 6.703811 43 H 6.625249 5.171890 4.617359 5.172909 5.919774 44 H 11.413938 6.866887 4.775141 5.184957 7.118375 45 H 4.588771 6.832746 5.972487 6.974426 6.619816 46 H 4.605526 5.574610 4.396602 5.879917 3.792285 47 H 2.671225 8.955804 7.747491 9.034571 8.115537 48 H 2.672553 8.056062 6.631176 8.241820 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791467 0.000000 39 H 3.052546 4.605691 2.415217 0.000000 40 H 5.022566 6.229372 5.996732 4.954909 0.000000 41 H 4.444069 6.216190 4.751087 2.506493 4.295010 42 H 6.219104 6.998017 4.581574 5.354618 4.198474 43 H 6.846022 5.664850 6.588526 8.267686 9.343642 44 H 7.141372 8.294925 3.774561 4.628926 6.596029 45 H 7.947505 6.666709 7.464452 9.246997 11.185460 46 H 5.505019 4.936367 4.299005 5.911033 9.446105 47 H 9.679179 8.465176 8.829142 10.685877 13.288415 48 H 7.813028 7.194281 6.398709 7.991242 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138542 0.000000 43 H 10.425420 7.478795 0.000000 44 H 5.536344 4.164860 9.324058 0.000000 45 H 11.601785 9.278608 2.277363 10.372168 0.000000 46 H 8.396531 7.964875 4.766840 7.606843 4.292403 47 H 13.148092 11.227618 4.714402 11.628745 2.464818 48 H 10.444476 10.192799 6.321580 9.266655 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959034382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2353 2247. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000085 -0.000002924 -0.000001672 2 9 -0.000000066 -0.000002277 -0.000001169 3 9 0.000000054 0.000001144 -0.000001402 4 8 0.000000035 0.000001425 0.000000384 5 7 -0.000000290 -0.000000954 0.000001959 6 7 0.000000043 -0.000000200 -0.000000940 7 7 -0.000000340 -0.000000047 0.000003404 8 7 -0.000000424 -0.000000832 0.000003957 9 7 0.000000020 0.000002536 0.000001556 10 6 -0.000000069 0.000000038 -0.000000073 11 6 0.000000061 -0.000000379 -0.000001690 12 6 -0.000000104 -0.000001149 0.000001057 13 6 -0.000000125 0.000000281 -0.000000546 14 6 0.000000192 0.000000946 -0.000002795 15 6 0.000000081 -0.000001045 -0.000001400 16 6 0.000000177 -0.000000772 -0.000000976 17 6 0.000000244 0.000001796 -0.000000214 18 6 0.000000004 -0.000001038 -0.000000761 19 6 0.000000085 -0.000000597 -0.000001214 20 6 0.000000167 0.000002114 -0.000000734 21 6 0.000000157 -0.000002163 0.000002772 22 6 -0.000000019 -0.000002619 -0.000001137 23 6 0.000000125 0.000000893 -0.000000985 24 6 -0.000000033 -0.000000295 -0.000000341 25 6 -0.000000120 0.000000018 0.000004014 26 6 0.000000034 -0.000000998 -0.000000374 27 6 0.000000067 0.000001202 0.000000133 28 6 -0.000000079 -0.000000285 0.000000087 29 6 0.000000102 0.000001886 0.000000746 30 6 0.000000090 0.000001205 0.000000594 31 6 -0.000000098 0.000001939 0.000001169 32 1 0.000000097 -0.000001304 -0.000002239 33 1 -0.000000189 -0.000001331 0.000001413 34 1 -0.000000136 -0.000002408 0.000000450 35 1 0.000000241 0.000001892 -0.000002257 36 1 0.000000275 0.000001417 -0.000002993 37 1 0.000000275 0.000000649 -0.000003873 38 1 -0.000000014 0.000001407 0.000001467 39 1 0.000000111 0.000002718 -0.000000024 40 1 0.000000019 -0.000001531 -0.000001578 41 1 0.000000167 0.000003243 -0.000000573 42 1 -0.000000347 -0.000002879 0.000002236 43 1 -0.000000101 -0.000003504 -0.000001044 44 1 -0.000000313 0.000001015 0.000004954 45 1 -0.000000062 -0.000002205 -0.000000748 46 1 0.000000089 0.000001767 0.000000218 47 1 -0.000000071 -0.000000894 0.000000105 48 1 0.000000072 0.000003097 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000079 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= 5.50D-11 DEPred=-1.07D-12 R=-5.15D+01 Trust test=-5.15D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 -1 Eigenvalues --- 0.00145 0.00334 0.00437 0.00659 0.00781 Eigenvalues --- 0.00921 0.01154 0.01366 0.01518 0.01544 Eigenvalues --- 0.01777 0.01853 0.01947 0.02098 0.02123 Eigenvalues --- 0.02150 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02289 0.02344 0.02490 Eigenvalues --- 0.02516 0.02790 0.02881 0.03459 0.04057 Eigenvalues --- 0.04718 0.04904 0.05282 0.05543 0.05650 Eigenvalues --- 0.05680 0.05913 0.06101 0.06707 0.06833 Eigenvalues --- 0.07648 0.08408 0.08479 0.09328 0.12682 Eigenvalues --- 0.14759 0.15644 0.15962 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16008 0.16016 0.16021 Eigenvalues --- 0.16073 0.16115 0.16262 0.16739 0.17381 Eigenvalues --- 0.17826 0.19929 0.21352 0.21989 0.22327 Eigenvalues --- 0.22660 0.23242 0.23522 0.24095 0.24182 Eigenvalues --- 0.24474 0.24848 0.24947 0.25026 0.25134 Eigenvalues --- 0.25912 0.25959 0.26265 0.26808 0.27935 Eigenvalues --- 0.28830 0.29124 0.29502 0.30436 0.31705 Eigenvalues --- 0.32753 0.33505 0.34153 0.34463 0.34560 Eigenvalues --- 0.34566 0.34588 0.34839 0.35189 0.35310 Eigenvalues --- 0.35470 0.35487 0.35564 0.35628 0.35642 Eigenvalues --- 0.35717 0.35937 0.36118 0.36192 0.36485 Eigenvalues --- 0.38174 0.40125 0.41746 0.42315 0.42937 Eigenvalues --- 0.43310 0.44131 0.45002 0.45896 0.46692 Eigenvalues --- 0.46875 0.46930 0.47562 0.47604 0.48034 Eigenvalues --- 0.48285 0.49690 0.50487 0.52083 0.52856 Eigenvalues --- 0.53867 0.54001 0.56710 0.57758 0.62031 Eigenvalues --- 0.64775 0.78915 1.31503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.18191812D-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: 0.10730 0.89270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 -0.00000 0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 -0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.16032 0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 0.00000 -0.00000 0.00000 -0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 -0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 0.00000 1.92190 A58 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 0.00000 2.24973 A60 2.06749 0.00000 -0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 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3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 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=-1.031669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575283 2.611112 2 9 0 -3.549015 -0.892827 1.752686 3 9 0 -6.948404 -0.977033 -1.461327 4 8 0 -0.786724 0.285430 -1.240530 5 7 0 -2.176575 2.001764 0.771955 6 7 0 1.562167 -1.048761 0.241945 7 7 0 -1.970190 2.735664 -0.340503 8 7 0 -3.793253 3.475010 0.761695 9 7 0 8.674541 0.822543 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552360 0.278028 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496307 -0.923303 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933643 -0.747349 0.463658 17 6 0 -3.427257 -0.257161 -1.801620 18 6 0 2.658345 -0.942790 1.073575 19 6 0 -5.271762 -0.946249 0.173248 20 6 0 -4.761807 -0.448902 -2.146726 21 6 0 -3.273812 2.445879 1.406116 22 6 0 2.401166 -1.189166 2.394514 23 6 0 -5.660469 -0.789924 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963032 3.608051 -0.300687 26 6 0 5.147296 -0.667907 1.228102 27 6 0 4.015777 -0.122125 -0.835242 28 6 0 6.361368 -0.307430 0.665609 29 6 0 5.226184 0.239274 -1.407629 30 6 0 6.402985 0.149090 -0.656886 31 6 0 7.661387 0.522234 -1.245570 32 1 0 -1.530175 -1.985194 1.038825 33 1 0 -0.318857 1.128056 1.100285 34 1 0 -1.690833 0.404718 1.980781 35 1 0 -0.106673 -2.071762 -1.670556 36 1 0 -1.762969 -2.646166 -1.370742 37 1 0 -0.385889 -3.465411 -0.607121 38 1 0 -1.007179 1.226948 -1.351376 39 1 0 -2.700789 0.003009 -2.562544 40 1 0 -5.980663 -1.210164 0.947692 41 1 0 -5.109336 -0.338283 -3.166639 42 1 0 -3.641014 1.995454 2.317841 43 1 0 3.078624 -1.157041 3.234636 44 1 0 -3.084645 4.365032 -1.061747 45 1 0 5.127627 -1.037431 2.247898 46 1 0 3.095201 -0.057288 -1.403580 47 1 0 7.278742 -0.382215 1.238580 48 1 0 5.267625 0.592337 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969740 3.350236 6.052366 2.987906 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854359 7 N 5.886813 4.476614 6.310545 2.866058 1.348616 8 N 7.035494 4.485501 5.892155 4.818874 2.187283 9 N 9.349406 12.822059 15.728347 9.488532 11.195463 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818292 12 C 3.566917 2.870808 6.372483 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415933 2.829039 14 C 3.956147 4.172811 6.377733 2.799781 5.006340 15 C 1.746748 4.157367 7.813505 2.987874 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244598 9.935619 4.328060 5.669022 19 C 6.519917 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809640 3.367908 5.782835 4.225859 1.342880 22 C 1.716806 5.992029 10.115679 5.054762 5.811234 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663004 25 C 7.005422 4.981729 6.184923 4.081598 2.085482 26 C 4.705203 8.715021 12.394940 6.497352 7.808603 27 C 4.970297 8.032274 11.015267 4.836772 6.740860 28 C 6.079880 9.986997 13.495268 7.421594 8.845346 29 C 6.288640 9.395391 12.235313 6.015406 7.915668 30 C 6.759823 10.292421 13.422924 7.214648 8.892853 31 C 8.194242 11.690383 14.688103 8.451431 10.151104 32 H 2.793711 2.403867 6.051806 3.302107 4.047824 33 H 3.273676 3.865685 7.412432 2.531469 2.079010 34 H 3.199760 2.277826 6.434236 3.347908 2.061010 35 H 4.393192 4.995817 6.931919 2.490732 5.181116 36 H 4.824826 4.002494 5.448206 3.092615 5.134732 37 H 3.899065 4.710864 7.070240 3.825007 5.915945 38 H 5.158965 4.537574 6.337806 0.973316 2.544870 39 H 6.411977 4.488119 4.496153 2.343316 3.922844 40 H 6.935430 2.581013 2.606577 5.831134 4.981812 41 H 8.315990 5.190556 2.588100 4.773247 5.439617 42 H 5.661335 2.944492 5.835804 4.871669 2.129410 43 H 2.453881 6.796439 11.073652 6.086768 6.607568 44 H 7.963899 5.981785 6.604995 4.685676 3.126034 45 H 4.432968 8.691965 12.632993 6.992756 8.047762 46 H 4.894652 7.403091 10.085796 3.900434 6.063355 47 H 6.784592 10.851974 14.493273 8.464246 9.762382 48 H 7.113973 9.871684 12.354612 6.178094 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902684 12.985823 0.000000 10 C 3.205333 2.970248 4.412358 10.351130 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566369 2.425563 3.601387 10.410771 1.547609 13 C 4.643621 3.297737 4.153451 11.780602 1.531774 14 C 2.987990 5.397708 6.898516 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865514 2.532862 16 C 5.508533 4.078382 4.235192 12.891532 2.562597 17 C 5.449508 3.635232 4.542427 12.150153 2.549900 18 C 1.380016 6.078978 7.825429 6.863330 4.397177 19 C 6.835043 4.972001 4.698914 14.184701 3.855128 20 C 6.786621 4.604023 4.979368 13.503170 3.841003 21 C 6.079021 2.198654 1.320684 12.456324 3.526880 22 C 2.314560 6.480228 7.924106 7.766403 4.755468 23 C 7.359869 5.167329 5.032514 14.436649 4.321898 24 C 2.458056 6.843442 8.752881 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049965 4.072485 26 C 3.737741 8.043844 9.864822 4.831550 6.804799 27 C 2.835346 6.651581 8.744743 4.834892 5.564807 28 C 4.874566 8.926788 10.836623 3.508616 7.905925 29 C 4.219615 7.691458 9.824775 3.511104 6.863623 30 C 5.067176 8.769295 10.818382 2.596150 7.931467 31 C 6.471570 9.923997 11.998199 1.157623 9.260206 32 H 3.327837 4.937880 5.917106 10.937141 2.141791 33 H 3.002254 2.717936 4.206455 9.429669 2.157013 34 H 3.964613 3.301471 3.915742 11.013554 2.200144 35 H 2.736643 5.324762 7.090374 9.246026 2.805020 36 H 4.026039 5.483469 6.792506 11.004286 2.764260 37 H 3.218079 6.405812 7.851957 10.085264 3.493645 38 H 3.784054 2.055597 4.157050 9.697104 1.936053 39 H 5.210007 3.597033 4.929385 11.436022 2.718803 40 H 7.577494 5.771732 5.173994 15.033767 4.716347 41 H 7.525435 5.224025 5.630728 13.908293 4.716928 42 H 6.375710 3.225888 2.152638 13.013018 3.915704 43 H 3.356719 7.309261 8.648354 7.730724 5.766031 44 H 7.252698 2.101676 2.149233 12.298726 4.911054 45 H 4.091024 8.444825 10.107078 5.636525 7.095206 46 H 2.457838 5.881234 8.038430 5.657044 4.774002 47 H 5.840958 9.887235 11.734337 3.484613 8.890315 48 H 4.855246 7.832882 10.030393 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397531 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798988 2.529501 3.432448 6.006835 5.383482 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598202 3.471375 4.013401 6.513570 6.174338 26 C 6.157034 6.686679 8.308600 6.563303 4.720354 27 C 5.212390 5.775202 7.007562 5.349929 4.119445 28 C 7.349311 7.819757 9.410526 7.634255 5.969769 29 C 6.575059 7.053780 8.279943 6.615466 5.505194 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205175 3.013705 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473864 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941540 2.862908 3.749456 6.235351 5.514702 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458263 4.454275 4.801495 7.240111 7.034434 45 H 6.335088 6.866040 8.578385 6.859847 4.841219 46 H 4.560332 5.158805 6.151008 4.602033 3.712582 47 H 8.289511 8.732510 10.400808 8.605177 6.867504 48 H 7.044918 7.487020 8.529245 6.954245 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197564 6.839893 4.125324 4.818358 22 C 6.637259 7.242008 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527231 4.172310 7.361972 5.128011 4.806488 26 C 9.113404 9.103344 2.508848 10.476018 10.470327 27 C 8.079067 7.506721 2.481873 9.378412 8.881033 28 C 10.306385 10.094895 3.779219 11.661055 11.474069 29 C 9.400935 8.676619 3.761310 10.682299 10.038915 30 C 10.435761 9.905005 4.267204 11.755365 11.279619 31 C 11.788895 11.129900 5.705713 13.093351 12.493636 32 H 2.764008 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472363 3.626685 5.449166 5.724482 34 H 2.942638 4.214239 4.642644 4.232652 5.214966 35 H 4.577625 3.786322 4.055879 5.598619 4.952846 36 H 3.417947 2.943272 5.331434 4.193477 3.797782 37 H 4.595758 4.579258 4.296012 5.552198 5.533386 38 H 3.969432 2.874383 4.901450 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323641 4.699992 7.061402 3.989014 5.211853 43 H 7.551030 8.276481 2.211949 8.896374 9.535873 44 H 5.402230 4.693555 8.106448 5.875236 5.211911 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305301 6.537648 2.666694 8.560532 7.901785 47 H 11.245061 11.129998 4.657203 12.608259 12.507580 48 H 9.738723 8.758992 4.631820 10.965083 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763843 8.815016 0.000000 24 C 7.894099 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228544 8.128335 0.000000 26 C 8.980111 3.028771 11.066724 1.400548 9.295076 27 C 8.047138 3.765218 9.704330 1.400289 7.931188 28 C 10.048171 4.410189 12.167558 2.421230 10.159191 29 C 9.221508 4.947470 10.938257 2.420434 8.923971 30 C 10.157343 5.207353 12.109941 2.792413 9.990675 31 C 11.415359 6.621860 13.386672 4.230940 11.103755 32 H 4.775937 4.234028 4.824288 5.696455 5.927205 33 H 3.249916 3.800404 6.104908 4.647118 3.886485 34 H 2.646205 4.410906 5.194182 5.927464 4.133393 35 H 6.317101 4.857265 5.723634 4.842778 6.503508 36 H 5.993539 5.800002 4.322661 6.365260 6.457585 37 H 6.880158 4.686020 5.939095 5.334316 7.534550 38 H 3.771894 5.611249 5.075620 5.596460 3.255605 39 H 4.695341 7.212742 3.374477 7.350503 4.263930 40 H 4.572072 8.505809 2.162048 9.972981 5.820631 41 H 5.659576 9.383926 2.139944 9.782490 5.328589 42 H 1.081186 6.830492 4.884076 8.231095 3.149098 43 H 7.528477 1.079716 9.783717 2.942529 8.467953 44 H 3.131976 8.537503 5.763334 8.743885 1.080287 45 H 9.133795 2.734613 11.312909 2.160692 9.671326 46 H 7.397605 4.023475 8.789962 2.144554 7.166120 47 H 10.926233 5.077214 13.163929 3.406425 11.098896 48 H 9.545817 5.889416 11.089652 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755053 4.908998 6.846529 6.150370 7.016351 34 H 6.962546 6.385369 8.189918 7.704143 8.516603 35 H 6.162565 4.636100 7.099724 5.818022 6.952364 36 H 7.643249 6.328621 8.696048 7.561441 8.660592 37 H 6.466082 5.532112 7.557656 6.772065 7.691288 38 H 6.936983 5.226516 7.792177 6.311377 7.520281 39 H 8.741371 6.936244 9.624969 8.014147 9.302235 40 H 11.144691 10.212321 12.378216 11.543043 12.560931 41 H 11.163373 9.420712 12.093970 10.500032 11.792792 42 H 9.247454 8.547076 10.396191 9.777040 10.636728 43 H 2.923155 4.302698 4.254191 5.302107 5.282168 44 H 9.916588 8.402491 10.679083 9.285009 10.390053 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339925 3.341166 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509400 4.736685 4.532748 1.778523 37 H 9.003754 2.491902 4.900987 4.835082 1.775137 38 H 8.697808 4.037876 2.548374 3.499531 3.434280 39 H 10.458428 4.277049 4.511724 4.671529 3.439442 40 H 13.925414 4.518388 6.127529 4.698698 6.488555 41 H 12.943043 5.762694 6.580690 6.223676 5.501805 42 H 11.942050 4.683703 3.643014 2.539145 6.703814 43 H 6.625249 5.171890 4.617358 5.172906 5.919775 44 H 11.413943 6.866887 4.775142 5.184956 7.118376 45 H 4.588771 6.832747 5.972481 6.974420 6.619820 46 H 4.605526 5.574609 4.396609 5.879921 3.792279 47 H 2.671225 8.955805 7.747486 9.034566 8.115539 48 H 2.672553 8.056061 6.631180 8.241823 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052545 4.605690 2.415216 0.000000 40 H 5.022568 6.229373 5.996731 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219110 6.998020 4.581577 5.354625 4.198481 43 H 6.846022 5.664850 6.588527 8.267686 9.343641 44 H 7.141372 8.294926 3.774562 4.628929 6.596027 45 H 7.947509 6.666715 7.464451 9.246997 11.185458 46 H 5.505014 4.936359 4.299013 5.911035 9.446106 47 H 9.679182 8.465180 8.829142 10.685877 13.288413 48 H 7.813024 7.194275 6.398716 7.991244 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138552 0.000000 43 H 10.425420 7.478789 0.000000 44 H 5.536345 4.164860 9.324059 0.000000 45 H 11.601785 9.278596 2.277360 10.372162 0.000000 46 H 8.396533 7.964881 4.766841 7.606856 4.292403 47 H 13.148093 11.227608 4.714402 11.628742 2.464817 48 H 10.444478 10.192803 6.321582 9.266668 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958267770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000078 -0.000002945 -0.000001622 2 9 -0.000000030 -0.000002289 -0.000001057 3 9 0.000000161 0.000001162 -0.000001368 4 8 0.000000045 0.000001321 0.000000392 5 7 -0.000000252 -0.000001090 0.000002262 6 7 0.000000060 -0.000000191 -0.000000960 7 7 -0.000000093 0.000000251 0.000003098 8 7 -0.000000226 -0.000001191 0.000003886 9 7 -0.000000003 0.000002549 0.000001545 10 6 0.000000043 0.000000022 -0.000000172 11 6 0.000000084 -0.000000393 -0.000001712 12 6 -0.000000079 -0.000001305 0.000000995 13 6 0.000000066 0.000000347 -0.000000508 14 6 0.000000207 0.000000969 -0.000002789 15 6 0.000000097 -0.000001003 -0.000001421 16 6 0.000000003 -0.000000823 -0.000000899 17 6 0.000000078 0.000001802 -0.000000421 18 6 -0.000000039 -0.000001049 -0.000000833 19 6 0.000000005 -0.000000597 -0.000001285 20 6 0.000000132 0.000002099 -0.000000644 21 6 -0.000000312 -0.000001811 0.000002731 22 6 -0.000000031 -0.000002615 -0.000001105 23 6 0.000000119 0.000000900 -0.000001070 24 6 0.000000020 -0.000000303 -0.000000301 25 6 -0.000000334 0.000000095 0.000004186 26 6 -0.000000032 -0.000001071 -0.000000381 27 6 0.000000027 0.000001236 0.000000192 28 6 -0.000000079 -0.000000395 0.000000215 29 6 -0.000000029 0.000001969 0.000000669 30 6 -0.000000008 0.000001183 0.000000635 31 6 0.000000163 0.000001994 0.000001075 32 1 0.000000061 -0.000001319 -0.000002212 33 1 -0.000000122 -0.000001298 0.000001403 34 1 -0.000000167 -0.000002422 0.000000514 35 1 0.000000235 0.000001891 -0.000002251 36 1 0.000000251 0.000001420 -0.000002999 37 1 0.000000271 0.000000651 -0.000003862 38 1 -0.000000035 0.000001478 0.000001489 39 1 0.000000141 0.000002727 -0.000000016 40 1 0.000000036 -0.000001528 -0.000001578 41 1 0.000000192 0.000003244 -0.000000531 42 1 -0.000000291 -0.000002923 0.000002190 43 1 -0.000000098 -0.000003506 -0.000001034 44 1 -0.000000255 0.000000963 0.000004966 45 1 -0.000000049 -0.000002245 -0.000000790 46 1 0.000000078 0.000001818 0.000000227 47 1 -0.000000018 -0.000000937 0.000000088 48 1 0.000000086 0.000003159 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 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= -3.55D-11 DEPred=-1.03D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 0 Eigenvalues --- 0.00294 0.00325 0.00378 0.00618 0.00777 Eigenvalues --- 0.00887 0.01167 0.01329 0.01513 0.01544 Eigenvalues --- 0.01769 0.01841 0.01946 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02185 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02287 0.02335 0.02482 Eigenvalues --- 0.02515 0.02793 0.02880 0.03440 0.04058 Eigenvalues --- 0.04717 0.04909 0.05279 0.05546 0.05651 Eigenvalues --- 0.05682 0.05917 0.06088 0.06664 0.06725 Eigenvalues --- 0.07652 0.08287 0.08482 0.09317 0.12667 Eigenvalues --- 0.14753 0.15589 0.15953 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16012 0.16020 Eigenvalues --- 0.16068 0.16114 0.16276 0.16764 0.17339 Eigenvalues --- 0.17852 0.19919 0.21358 0.21983 0.22317 Eigenvalues --- 0.22662 0.23197 0.23507 0.24105 0.24176 Eigenvalues --- 0.24503 0.24894 0.24952 0.25047 0.25132 Eigenvalues --- 0.25864 0.25961 0.26295 0.26842 0.27930 Eigenvalues --- 0.28753 0.28992 0.29476 0.30307 0.31702 Eigenvalues --- 0.32727 0.33464 0.34134 0.34461 0.34548 Eigenvalues --- 0.34565 0.34584 0.34864 0.35222 0.35285 Eigenvalues --- 0.35470 0.35487 0.35564 0.35634 0.35644 Eigenvalues --- 0.35719 0.35935 0.36123 0.36181 0.36527 Eigenvalues --- 0.38156 0.40107 0.41751 0.42352 0.42923 Eigenvalues --- 0.43307 0.44112 0.44898 0.45886 0.46690 Eigenvalues --- 0.46822 0.46915 0.47549 0.47572 0.47975 Eigenvalues --- 0.48298 0.49699 0.50430 0.51908 0.52843 Eigenvalues --- 0.53152 0.53975 0.56582 0.57518 0.61969 Eigenvalues --- 0.64756 0.77906 1.31296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.90467373D-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= 2.93643283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 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1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000009 0.000004 NO Predicted change in Energy=-2.957951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575282 2.611115 2 9 0 -3.549015 -0.892827 1.752687 3 9 0 -6.948404 -0.977032 -1.461326 4 8 0 -0.786723 0.285427 -1.240529 5 7 0 -2.176573 2.001765 0.771953 6 7 0 1.562167 -1.048761 0.241947 7 7 0 -1.970182 2.735667 -0.340503 8 7 0 -3.793257 3.475006 0.761680 9 7 0 8.674538 0.822548 -1.718250 10 6 0 -1.503633 -0.190089 -0.129145 11 6 0 -0.871357 -1.552360 0.278033 12 6 0 -1.367117 0.826951 1.029340 13 6 0 -2.977648 -0.400925 -0.488532 14 6 0 -0.777683 -2.496310 -0.923297 15 6 0 0.491060 -1.368092 0.895010 16 6 0 -3.933643 -0.747349 0.463660 17 6 0 -3.427256 -0.257162 -1.801618 18 6 0 2.658345 -0.942790 1.073576 19 6 0 -5.271762 -0.946249 0.173249 20 6 0 -4.761806 -0.448902 -2.146725 21 6 0 -3.273817 2.445876 1.406104 22 6 0 2.401168 -1.189166 2.394515 23 6 0 -5.660469 -0.789924 -1.148809 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963027 3.608050 -0.300696 26 6 0 5.147298 -0.667922 1.228096 27 6 0 4.015773 -0.122109 -0.835236 28 6 0 6.361370 -0.307443 0.665603 29 6 0 5.226180 0.239291 -1.407624 30 6 0 6.402984 0.149092 -0.656886 31 6 0 7.661386 0.522238 -1.245571 32 1 0 -1.530175 -1.985192 1.038830 33 1 0 -0.318856 1.128056 1.100286 34 1 0 -1.690834 0.404720 1.980782 35 1 0 -0.106674 -2.071767 -1.670551 36 1 0 -1.762970 -2.646169 -1.370735 37 1 0 -0.385891 -3.465413 -0.607114 38 1 0 -1.007174 1.226946 -1.351374 39 1 0 -2.700788 0.003008 -2.562542 40 1 0 -5.980664 -1.210163 0.947694 41 1 0 -5.109335 -0.338283 -3.166638 42 1 0 -3.641026 1.995449 2.317826 43 1 0 3.078627 -1.157040 3.234636 44 1 0 -3.084636 4.365031 -1.061756 45 1 0 5.127631 -1.037459 2.247887 46 1 0 3.095196 -0.057261 -1.403570 47 1 0 7.278746 -0.382241 1.238568 48 1 0 5.267619 0.592367 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723047 4.678975 0.000000 4 O 4.542653 4.240034 6.293558 0.000000 5 N 4.969743 3.350239 6.052366 2.987906 0.000000 6 N 2.561670 5.332057 8.679636 3.081408 4.854358 7 N 5.886814 4.476620 6.310552 2.866059 1.348617 8 N 7.035499 4.485500 5.892143 4.818869 2.187283 9 N 9.349406 12.822059 15.728344 9.488529 11.195458 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566919 2.870809 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172809 6.377732 2.799782 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211782 1.353031 3.584286 3.724781 3.277189 17 C 6.212561 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244599 9.935619 4.328059 5.669022 19 C 6.519919 2.337805 2.341775 4.861211 4.316182 20 C 7.362225 4.107718 2.351574 4.142671 4.605201 21 C 5.809646 3.367906 5.782823 4.225854 1.342880 22 C 1.716806 5.992031 10.115681 5.054761 5.811235 23 C 7.466652 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622747 11.090073 5.126004 6.663003 25 C 7.005424 4.981732 6.184923 4.081594 2.085482 26 C 4.705203 8.715024 12.394940 6.497352 7.808610 27 C 4.970296 8.032271 11.015265 4.836767 6.740849 28 C 6.079881 9.986999 13.495267 7.421594 8.845350 29 C 6.288639 9.395388 12.235311 6.015401 7.915657 30 C 6.759823 10.292421 13.422922 7.214645 8.892850 31 C 8.194242 11.690383 14.688101 8.451428 10.151100 32 H 2.793711 2.403866 6.051807 3.302107 4.047824 33 H 3.273678 3.865685 7.412432 2.531469 2.079010 34 H 3.199764 2.277826 6.434235 3.347908 2.061010 35 H 4.393191 4.995816 6.931918 2.490733 5.181116 36 H 4.824826 4.002491 5.448205 3.092615 5.134731 37 H 3.899063 4.710862 7.070240 3.825008 5.915945 38 H 5.158964 4.537576 6.337808 0.973316 2.544868 39 H 6.411978 4.488120 4.496153 2.343316 3.922842 40 H 6.935433 2.581013 2.606577 5.831135 4.981814 41 H 8.315991 5.190556 2.588100 4.773247 5.439615 42 H 5.661343 2.944484 5.835785 4.871664 2.129410 43 H 2.453881 6.796442 11.073653 6.086767 6.607570 44 H 7.963900 5.981789 6.604998 4.685673 3.126034 45 H 4.432968 8.691970 12.632994 6.992758 8.047774 46 H 4.894651 7.403086 10.085792 3.900424 6.063335 47 H 6.784592 10.851978 14.493274 8.464247 9.762390 48 H 7.113973 9.871680 12.354608 6.178087 8.226021 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902673 12.985819 0.000000 10 C 3.205332 2.970250 4.412353 10.351129 0.000000 11 C 2.485347 4.469583 5.834879 10.037402 1.556069 12 C 3.566369 2.425563 3.601387 10.410770 1.547609 13 C 4.643620 3.297743 4.153443 11.780600 1.531774 14 C 2.987990 5.397710 6.898510 10.049441 2.544865 15 C 1.294501 4.942170 6.467515 8.865515 2.532862 16 C 5.508533 4.078389 4.235186 12.891530 2.562598 17 C 5.449507 3.635236 4.542414 12.150150 2.549900 18 C 1.380016 6.078974 7.825430 6.863330 4.397176 19 C 6.835043 4.972009 4.698906 14.184700 3.855128 20 C 6.786620 4.604029 4.979354 13.503167 3.841003 21 C 6.079021 2.198654 1.320684 12.456323 3.526876 22 C 2.314560 6.480226 7.924111 7.766403 4.755469 23 C 7.359868 5.167336 5.032502 14.436646 4.321898 24 C 2.458056 6.843436 8.752882 5.388561 5.513376 25 C 6.515960 1.322263 1.354852 12.049955 4.072484 26 C 3.737740 8.043845 9.864832 4.831551 6.804801 27 C 2.835347 6.651564 8.744731 4.834892 5.564803 28 C 4.874565 8.926787 10.836632 3.508616 7.905926 29 C 4.219616 7.691441 9.824763 3.511104 6.863619 30 C 5.067176 8.769286 10.818380 2.596150 7.931466 31 C 6.471570 9.923987 11.998197 1.157623 9.260204 32 H 3.327837 4.937882 5.917103 10.937142 2.141791 33 H 3.002254 2.717933 4.206457 9.429668 2.157013 34 H 3.964615 3.301471 3.915743 11.013554 2.200144 35 H 2.736643 5.324763 7.090368 9.246027 2.805020 36 H 4.026039 5.483472 6.792498 11.004288 2.764260 37 H 3.218080 6.405814 7.851952 10.085268 3.493645 38 H 3.784049 2.055597 4.157045 9.697097 1.936054 39 H 5.210006 3.597036 4.929372 11.436019 2.718803 40 H 7.577494 5.771740 5.173988 15.033766 4.716348 41 H 7.525434 5.224030 5.630712 13.908290 4.716928 42 H 6.375712 3.225888 2.152638 13.013021 3.915698 43 H 3.356719 7.309258 8.648360 7.730723 5.766032 44 H 7.252693 2.101676 2.149233 12.298713 4.911053 45 H 4.091022 8.444833 10.107096 5.636526 7.095209 46 H 2.457840 5.881208 8.038407 5.657044 4.773995 47 H 5.840957 9.887238 11.734352 3.484614 8.890317 48 H 4.855247 7.832858 10.030372 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865566 4.488807 17 C 3.540495 3.665215 1.395353 3.578473 4.884585 18 C 3.669232 4.397532 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878714 5.823145 20 C 4.715153 4.820696 2.436212 4.643478 6.139192 21 C 4.798985 2.529501 3.432439 6.006829 5.383482 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536398 7.009760 5.305169 3.583005 25 C 5.598200 3.471374 4.013400 6.513568 6.174337 26 C 6.157033 6.686685 8.308601 6.563299 4.720353 27 C 5.212391 5.775194 7.007559 5.349935 4.119445 28 C 7.349310 7.819761 9.410527 7.634253 5.969768 29 C 6.575060 7.053773 8.279940 6.615471 5.505195 30 C 7.528947 7.979808 9.398251 7.657095 6.297704 31 C 8.912520 9.315683 10.705810 8.968465 7.718096 32 H 1.095536 2.816882 2.633992 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898700 4.205175 3.013707 35 H 2.156734 4.157006 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440770 2.697634 3.754804 3.745020 39 H 3.719524 3.919079 2.131040 3.554159 4.901274 40 H 5.164355 5.043938 3.425743 5.676776 6.473865 41 H 5.594658 5.741794 3.423487 5.334122 6.994421 42 H 4.941536 2.862908 3.749443 6.235343 5.514703 43 H 4.949763 5.344547 7.149276 5.826936 3.494838 44 H 6.458262 4.454275 4.801496 7.240110 7.034432 45 H 6.335085 6.866050 8.578387 6.859839 4.841217 46 H 4.560334 5.158791 6.151002 4.602044 3.712583 47 H 8.289510 8.732518 10.400809 8.605172 6.867504 48 H 7.044920 7.487010 8.529240 6.954254 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394151 4.197552 6.839897 4.125315 4.818345 22 C 6.637261 7.242008 1.368108 7.991676 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742087 1.474970 9.246085 9.113561 25 C 4.527233 4.172307 7.361970 5.128013 4.806485 26 C 9.113406 9.103344 2.508847 10.476019 10.470326 27 C 8.079064 7.506718 2.481873 9.378409 8.881030 28 C 10.306386 10.094895 3.779219 11.661056 11.474068 29 C 9.400933 8.676615 3.761310 10.682297 10.038912 30 C 10.435761 9.905002 4.267204 11.755364 11.279617 31 C 11.788894 11.129898 5.705713 13.093350 12.493634 32 H 2.764008 3.827944 4.316423 3.978456 4.790761 33 H 4.121786 4.472363 3.626685 5.449166 5.724481 34 H 2.942637 4.214238 4.642647 4.232651 5.214964 35 H 4.577623 3.786322 4.055879 5.598618 4.952847 36 H 3.417944 2.943274 5.331434 4.193475 3.797783 37 H 4.595756 4.579260 4.296013 5.552197 5.533387 38 H 3.969435 2.874385 4.901446 5.023341 4.187877 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323627 4.699976 7.061408 3.988997 5.211834 43 H 7.551032 8.276482 2.211949 8.896376 9.535874 44 H 5.402234 4.693554 8.106444 5.875240 5.211910 45 H 9.239823 9.497024 2.735935 10.604708 10.837896 46 H 7.305296 6.537643 2.666694 8.560528 7.901781 47 H 11.245063 11.129998 4.657203 12.608261 12.507579 48 H 9.738719 8.758988 4.631820 10.965080 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763831 8.815017 0.000000 24 C 7.894101 2.538500 9.762657 0.000000 25 C 2.088158 7.684532 5.228543 8.128330 0.000000 26 C 8.980123 3.028772 11.066724 1.400548 9.295080 27 C 8.047129 3.765216 9.704327 1.400289 7.931171 28 C 10.048181 4.410190 12.167558 2.421230 10.159193 29 C 9.221499 4.947469 10.938254 2.420434 8.923954 30 C 10.157344 5.207353 12.109940 2.792413 9.990667 31 C 11.415360 6.621860 13.386670 4.230940 11.103746 32 H 4.775934 4.234028 4.824289 5.696455 5.927205 33 H 3.249918 3.800405 6.104908 4.647118 3.886485 34 H 2.646206 4.410910 5.194181 5.927466 4.133393 35 H 6.317096 4.857264 5.723633 4.842778 6.503505 36 H 5.993531 5.800001 4.322660 6.365260 6.457583 37 H 6.880153 4.686019 5.939095 5.334317 7.534548 38 H 3.771889 5.611246 5.075623 5.596455 3.255602 39 H 4.695330 7.212742 3.374477 7.350501 4.263924 40 H 4.572065 8.505811 2.162048 9.972981 5.820634 41 H 5.659562 9.383926 2.139944 9.782488 5.328584 42 H 1.081186 6.830502 4.884057 8.231101 3.149098 43 H 7.528484 1.079716 9.783719 2.942529 8.467954 44 H 3.131976 8.537502 5.763337 8.743879 1.080287 45 H 9.133814 2.734615 11.312910 2.160692 9.671339 46 H 7.397587 4.023473 8.789958 2.144554 7.166094 47 H 10.926248 5.077215 13.163930 3.406425 11.098904 48 H 9.545801 5.889415 11.089648 3.405707 9.021095 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143349 8.076547 7.522087 8.388423 33 H 5.755060 4.908989 6.846534 6.150362 7.016350 34 H 6.962553 6.385364 8.189924 7.704139 8.516604 35 H 6.162561 4.636107 7.099721 5.818028 6.952365 36 H 7.643245 6.328627 8.696046 7.561446 8.660593 37 H 6.466076 5.532122 7.557652 6.772075 7.691291 38 H 6.936982 5.226505 7.792175 6.311366 7.520275 39 H 8.741370 6.936241 9.624968 8.014143 9.302233 40 H 11.144693 10.212319 12.378217 11.543041 12.560931 41 H 11.163372 9.420709 12.093969 10.500028 11.792789 42 H 9.247469 8.547071 10.396205 9.777035 10.636733 43 H 2.923156 4.302695 4.254192 5.302105 5.282167 44 H 9.916590 8.402472 10.679082 9.284989 10.390043 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339924 3.341165 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200745 3.061796 4.238092 4.687727 0.000000 36 H 9.943488 2.509400 4.736685 4.532747 1.778523 37 H 9.003758 2.491901 4.900987 4.835082 1.775137 38 H 8.697801 4.037876 2.548372 3.499530 3.434281 39 H 10.458425 4.277051 4.511723 4.671528 3.439443 40 H 13.925413 4.518388 6.127529 4.698697 6.488553 41 H 12.943041 5.762696 6.580690 6.223675 5.501805 42 H 11.942054 4.683698 3.643018 2.539146 6.703808 43 H 6.625248 5.171890 4.617359 5.172910 5.919774 44 H 11.413931 6.866887 4.775140 5.184957 7.118374 45 H 4.588771 6.832744 5.972493 6.974432 6.619811 46 H 4.605526 5.574611 4.396593 5.879911 3.792292 47 H 2.671225 8.955804 7.747495 9.034575 8.115534 48 H 2.672553 8.056063 6.631168 8.241815 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791467 0.000000 39 H 3.052547 4.605692 2.415218 0.000000 40 H 5.022565 6.229371 5.996733 4.954909 0.000000 41 H 4.444070 6.216191 4.751089 2.506493 4.295010 42 H 6.219099 6.998013 4.581572 5.354611 4.198466 43 H 6.846022 5.664849 6.588524 8.267686 9.343643 44 H 7.141371 8.294925 3.774559 4.628924 6.596033 45 H 7.947501 6.666703 7.464453 9.246997 11.185461 46 H 5.505025 4.936377 4.298995 5.911030 9.446102 47 H 9.679177 8.465173 8.829143 10.685876 13.288416 48 H 7.813033 7.194289 6.398701 7.991239 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138533 0.000000 43 H 10.425420 7.478800 0.000000 44 H 5.536343 4.164860 9.324058 0.000000 45 H 11.601785 9.278619 2.277366 10.372173 0.000000 46 H 8.396530 7.964866 4.766838 7.606827 4.292403 47 H 13.148092 11.227627 4.714403 11.628747 2.464818 48 H 10.444474 10.192792 6.321579 9.266639 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960102265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3137 2897. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000002921 -0.000001652 2 9 -0.000000033 -0.000002294 -0.000001059 3 9 0.000000144 0.000001153 -0.000001370 4 8 0.000000052 0.000001327 0.000000406 5 7 -0.000000320 -0.000001176 0.000002217 6 7 -0.000000013 -0.000000203 -0.000000928 7 7 -0.000000184 0.000000105 0.000003040 8 7 -0.000000179 -0.000001082 0.000003955 9 7 -0.000000019 0.000002522 0.000001576 10 6 0.000000041 0.000000029 -0.000000141 11 6 0.000000074 -0.000000386 -0.000001716 12 6 0.000000002 -0.000001308 0.000001025 13 6 0.000000037 0.000000364 -0.000000551 14 6 0.000000197 0.000000957 -0.000002789 15 6 0.000000166 -0.000001014 -0.000001433 16 6 0.000000053 -0.000000803 -0.000000893 17 6 0.000000075 0.000001795 -0.000000415 18 6 -0.000000084 -0.000001038 -0.000000854 19 6 -0.000000028 -0.000000605 -0.000001300 20 6 0.000000155 0.000002101 -0.000000640 21 6 -0.000000194 -0.000001753 0.000002691 22 6 -0.000000027 -0.000002652 -0.000001058 23 6 0.000000142 0.000000914 -0.000001072 24 6 0.000000036 -0.000000294 -0.000000290 25 6 -0.000000373 0.000000093 0.000004243 26 6 0.000000094 -0.000001008 -0.000000375 27 6 0.000000064 0.000001241 0.000000072 28 6 -0.000000117 -0.000000293 0.000000070 29 6 0.000000159 0.000001897 0.000000757 30 6 0.000000066 0.000001198 0.000000600 31 6 -0.000000075 0.000001953 0.000001150 32 1 0.000000062 -0.000001307 -0.000002212 33 1 -0.000000130 -0.000001288 0.000001417 34 1 -0.000000180 -0.000002420 0.000000499 35 1 0.000000242 0.000001898 -0.000002259 36 1 0.000000261 0.000001414 -0.000002995 37 1 0.000000273 0.000000656 -0.000003873 38 1 -0.000000056 0.000001472 0.000001477 39 1 0.000000141 0.000002726 -0.000000003 40 1 0.000000041 -0.000001532 -0.000001564 41 1 0.000000192 0.000003243 -0.000000534 42 1 -0.000000290 -0.000002903 0.000002182 43 1 -0.000000076 -0.000003506 -0.000001020 44 1 -0.000000272 0.000000970 0.000004962 45 1 -0.000000067 -0.000002214 -0.000000745 46 1 0.000000066 0.000001771 0.000000213 47 1 -0.000000069 -0.000000901 0.000000105 48 1 0.000000062 0.000003102 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000061 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 103 DE= 5.46D-12 DEPred=-2.96D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 1 Eigenvalues --- 0.00178 0.00329 0.00422 0.00647 0.00781 Eigenvalues --- 0.00921 0.01160 0.01363 0.01517 0.01544 Eigenvalues --- 0.01781 0.01853 0.01947 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02289 0.02344 0.02490 Eigenvalues --- 0.02515 0.02797 0.02883 0.03473 0.04058 Eigenvalues --- 0.04721 0.04902 0.05281 0.05541 0.05648 Eigenvalues --- 0.05673 0.05913 0.06095 0.06692 0.06821 Eigenvalues --- 0.07646 0.08382 0.08491 0.09327 0.12672 Eigenvalues --- 0.14751 0.15632 0.15954 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16008 0.16012 0.16020 Eigenvalues --- 0.16068 0.16112 0.16270 0.16745 0.17365 Eigenvalues --- 0.17830 0.19933 0.21340 0.21987 0.22328 Eigenvalues --- 0.22660 0.23231 0.23520 0.24089 0.24184 Eigenvalues --- 0.24474 0.24858 0.24951 0.25029 0.25130 Eigenvalues --- 0.25919 0.25955 0.26267 0.26829 0.27920 Eigenvalues --- 0.28812 0.29119 0.29489 0.30415 0.31701 Eigenvalues --- 0.32775 0.33530 0.34142 0.34463 0.34548 Eigenvalues --- 0.34562 0.34585 0.34848 0.35210 0.35284 Eigenvalues --- 0.35468 0.35487 0.35561 0.35629 0.35647 Eigenvalues --- 0.35721 0.35939 0.36115 0.36195 0.36539 Eigenvalues --- 0.38072 0.40133 0.41727 0.42332 0.42933 Eigenvalues --- 0.43303 0.44130 0.44984 0.45878 0.46690 Eigenvalues --- 0.46806 0.46935 0.47555 0.47567 0.47947 Eigenvalues --- 0.48303 0.49743 0.50563 0.52109 0.52850 Eigenvalues --- 0.53229 0.53966 0.56649 0.57664 0.61961 Eigenvalues --- 0.64821 0.77967 1.31339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.14477160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78157173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53767 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91579 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12457 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00001 0.00001 3.12540 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79971 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00003 0.00003 3.02916 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00002 0.00002 -1.02242 D11 1.05204 0.00000 0.00000 0.00002 0.00002 1.05206 D12 3.12375 0.00000 0.00000 0.00002 0.00002 3.12377 D13 1.96211 0.00000 0.00000 0.00007 0.00007 1.96218 D14 -2.24660 0.00000 0.00000 0.00007 0.00007 -2.24653 D15 -0.17489 0.00000 0.00000 0.00007 0.00007 -0.17482 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01891 -0.00000 0.00000 -0.00004 -0.00004 -3.01895 D19 0.12769 -0.00000 0.00000 -0.00004 -0.00004 0.12765 D20 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 -0.00000 0.00000 0.00001 0.00001 -0.90656 D31 1.24125 0.00000 0.00000 0.00001 0.00001 1.24126 D32 -2.99130 -0.00000 0.00000 0.00001 0.00001 -2.99129 D33 -2.97252 0.00000 0.00000 0.00001 0.00001 -2.97251 D34 -0.82470 0.00000 0.00000 0.00001 0.00001 -0.82469 D35 1.22593 0.00000 0.00000 0.00001 0.00001 1.22594 D36 1.18726 -0.00000 0.00000 0.00001 0.00001 1.18727 D37 -2.94811 0.00000 0.00000 0.00001 0.00001 -2.94810 D38 -0.89747 -0.00000 0.00000 0.00001 0.00001 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03431 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 -0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 0.00001 0.00001 1.86290 D64 -1.27583 -0.00000 0.00000 0.00001 0.00001 -1.27582 D65 -2.26158 -0.00000 0.00000 0.00001 0.00001 -2.26157 D66 0.88288 0.00000 0.00000 0.00001 0.00001 0.88289 D67 -0.17225 -0.00000 0.00000 0.00001 0.00001 -0.17224 D68 2.97221 0.00000 0.00000 0.00001 0.00001 2.97223 D69 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13810 0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 0.00000 0.00000 0.00000 0.00000 3.13372 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00615 D86 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12512 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00009 -0.00009 -2.95255 D90 0.18956 -0.00000 0.00000 -0.00009 -0.00009 0.18947 D91 0.19921 -0.00000 0.00000 -0.00009 -0.00009 0.19911 D92 -2.94195 -0.00000 0.00000 -0.00009 -0.00009 -2.94205 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00001 -0.00001 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11792 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.493186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575321 2.611093 2 9 0 -3.549005 -0.892837 1.752681 3 9 0 -6.948416 -0.977028 -1.461309 4 8 0 -0.786731 0.285423 -1.240549 5 7 0 -2.176566 2.001755 0.771950 6 7 0 1.562162 -1.048762 0.241937 7 7 0 -1.970196 2.735651 -0.340513 8 7 0 -3.793199 3.475051 0.761748 9 7 0 8.674537 0.822565 -1.718229 10 6 0 -1.503635 -0.190095 -0.129163 11 6 0 -0.871360 -1.552369 0.278007 12 6 0 -1.367111 0.826938 1.029326 13 6 0 -2.977653 -0.400928 -0.488541 14 6 0 -0.777684 -2.496311 -0.923329 15 6 0 0.491055 -1.368107 0.894991 16 6 0 -3.933642 -0.747353 0.463657 17 6 0 -3.427270 -0.257159 -1.801625 18 6 0 2.658338 -0.942799 1.073571 19 6 0 -5.271763 -0.946251 0.173254 20 6 0 -4.761823 -0.448897 -2.146722 21 6 0 -3.273766 2.445904 1.406150 22 6 0 2.401157 -1.189197 2.394505 23 6 0 -5.660478 -0.789921 -1.148801 24 6 0 3.961473 -0.574991 0.488684 25 6 0 -2.963012 3.608068 -0.300663 26 6 0 5.147278 -0.667830 1.228132 27 6 0 4.015783 -0.122192 -0.835263 28 6 0 6.361350 -0.307349 0.665644 29 6 0 5.226192 0.239211 -1.407646 30 6 0 6.402981 0.149101 -0.656875 31 6 0 7.661384 0.522251 -1.245554 32 1 0 -1.530180 -1.985205 1.038801 33 1 0 -0.318848 1.128040 1.100270 34 1 0 -1.690826 0.404703 1.980767 35 1 0 -0.106673 -2.071763 -1.670577 36 1 0 -1.762970 -2.646167 -1.370771 37 1 0 -0.385893 -3.465417 -0.607152 38 1 0 -1.007186 1.226942 -1.351391 39 1 0 -2.700806 0.003014 -2.562552 40 1 0 -5.980658 -1.210168 0.947704 41 1 0 -5.109359 -0.338274 -3.166632 42 1 0 -3.640953 1.995490 2.317887 43 1 0 3.078613 -1.157089 3.234629 44 1 0 -3.084629 4.365051 -1.061718 45 1 0 5.127601 -1.037295 2.247950 46 1 0 3.095218 -0.057410 -1.403623 47 1 0 7.278714 -0.382076 1.238638 48 1 0 5.267642 0.592221 -2.431998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429328 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542665 4.240033 6.293558 0.000000 5 N 4.969746 3.350236 6.052367 2.987907 0.000000 6 N 2.561669 5.332043 8.679639 3.081415 4.854344 7 N 5.886826 4.476608 6.310534 2.866055 1.348616 8 N 7.035490 4.485535 5.892231 4.818897 2.187283 9 N 9.349408 12.822043 15.728356 9.488535 11.195442 10 C 3.804287 2.866830 5.660345 1.405436 2.463544 11 C 2.836916 3.127207 6.347192 2.385510 3.818290 12 C 3.566922 2.870806 6.372482 2.404665 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829039 14 C 3.956143 4.172813 6.377740 2.799778 5.006340 15 C 1.746747 4.157354 7.813502 2.987882 4.299687 16 C 5.211768 1.353032 3.584286 3.724781 3.277187 17 C 6.212560 3.612754 3.610054 2.753479 3.645578 18 C 2.536694 6.244580 9.935618 4.328069 5.669009 19 C 6.519903 2.337806 2.341775 4.861211 4.316181 20 C 7.362220 4.107719 2.351574 4.142672 4.605203 21 C 5.809634 3.367942 5.782891 4.225877 1.342880 22 C 1.716806 5.992010 10.115672 5.054776 5.811231 23 C 7.466640 3.589917 1.338452 4.991813 4.860081 24 C 3.983417 7.622729 11.090076 5.126013 6.662986 25 C 7.005428 4.981742 6.184953 4.081611 2.085482 26 C 4.705202 8.714993 12.394938 6.497349 7.808551 27 C 4.970301 8.032270 11.015277 4.836791 6.740880 28 C 6.079880 9.986970 13.495268 7.421591 8.845296 29 C 6.288644 9.395386 12.235325 6.015422 7.915682 30 C 6.759826 10.292406 13.422931 7.214653 8.892834 31 C 8.194245 11.690367 14.688112 8.451435 10.151084 32 H 2.793707 2.403860 6.051797 3.302107 4.047824 33 H 3.273687 3.865682 7.412433 2.531472 2.079011 34 H 3.199761 2.277820 6.434230 3.347909 2.061009 35 H 4.393189 4.995819 6.931932 2.490729 5.181114 36 H 4.824823 4.002503 5.448217 3.092608 5.134734 37 H 3.899057 4.710865 7.070245 3.825006 5.915945 38 H 5.158979 4.537573 6.337805 0.973316 2.544870 39 H 6.411982 4.488120 4.496154 2.343316 3.922842 40 H 6.935411 2.581012 2.606579 5.831134 4.981812 41 H 8.315988 5.190557 2.588100 4.773249 5.439618 42 H 5.661323 2.944545 5.835880 4.871691 2.129410 43 H 2.453881 6.796419 11.073643 6.086785 6.607571 44 H 7.963908 5.981795 6.605023 4.685689 3.126033 45 H 4.432967 8.691929 12.632989 6.992748 8.047686 46 H 4.894658 7.403099 10.085812 3.900469 6.063413 47 H 6.784590 10.851940 14.493270 8.464238 9.762313 48 H 7.113978 9.871686 12.354628 6.178115 8.226074 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029579 2.255001 0.000000 9 N 7.611176 10.902676 12.985777 0.000000 10 C 3.205330 2.970242 4.412382 10.351126 0.000000 11 C 2.485347 4.469578 5.834903 10.037401 1.556068 12 C 3.566353 2.425563 3.601389 10.410752 1.547609 13 C 4.643620 3.297728 4.153498 11.780603 1.531774 14 C 2.987997 5.397702 6.898549 10.049442 2.544865 15 C 1.294500 4.942172 6.467516 8.865514 2.532863 16 C 5.508527 4.078373 4.235242 12.891526 2.562597 17 C 5.449515 3.635220 4.542485 12.150164 2.549901 18 C 1.380016 6.078976 7.825404 6.863331 4.397175 19 C 6.835039 4.971992 4.698977 14.184699 3.855128 20 C 6.786628 4.604011 4.979438 13.503184 3.841004 21 C 6.079003 2.198654 1.320684 12.456280 3.526902 22 C 2.314559 6.480238 7.924086 7.766407 4.755471 23 C 7.359870 5.167318 5.032585 14.436655 4.321897 24 C 2.458056 6.843436 8.752848 5.388561 5.513374 25 C 6.515956 1.322264 1.354851 12.049940 4.072497 26 C 3.737746 8.043803 9.864740 4.831551 6.804787 27 C 2.835340 6.651615 8.744758 4.834892 5.564815 28 C 4.874569 8.926749 10.836542 3.508617 7.905913 29 C 4.219611 7.691488 9.824782 3.511103 6.863629 30 C 5.067176 8.769288 10.818342 2.596149 7.931464 31 C 6.471570 9.923989 11.998156 1.157622 9.260202 32 H 3.327837 4.937875 5.917128 10.937140 2.141790 33 H 3.002233 2.717944 4.206444 9.429646 2.157013 34 H 3.964596 3.301470 3.915739 11.013533 2.200142 35 H 2.736650 5.324755 7.090404 9.246029 2.805020 36 H 4.026044 5.483460 6.792552 11.004289 2.764260 37 H 3.218088 6.405807 7.851988 10.085271 3.493645 38 H 3.784056 2.055594 4.157068 9.697105 1.936053 39 H 5.210018 3.597020 4.929435 11.436039 2.718803 40 H 7.577486 5.771724 5.174053 15.033760 4.716346 41 H 7.525446 5.224013 5.630799 13.908314 4.716929 42 H 6.375692 3.225888 2.152637 13.012965 3.915732 43 H 3.356719 7.309278 8.648333 7.730731 5.766036 44 H 7.252693 2.101676 2.149232 12.298707 4.911065 45 H 4.091035 8.444760 10.106964 5.636525 7.095189 46 H 2.457826 5.881310 8.038494 5.657043 4.774024 47 H 5.840963 9.887177 11.734227 3.484616 8.890297 48 H 4.855238 7.832937 10.030431 3.488475 7.194808 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899265 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171764 3.063569 1.393056 3.865573 4.488800 17 C 3.540496 3.665216 1.395354 3.578478 4.884589 18 C 3.669232 4.397517 5.873518 4.266996 2.215828 19 C 4.443185 4.373027 2.449141 4.878722 5.823138 20 C 4.715152 4.820696 2.436211 4.643485 6.139193 21 C 4.799005 2.529502 3.432490 6.006861 5.383479 22 C 3.914182 4.486463 6.153448 4.777196 2.434962 23 C 5.054974 5.078531 2.790127 5.177285 6.507899 24 C 4.935173 5.536380 7.009761 5.305174 3.583005 25 C 5.598212 3.471376 4.013422 6.513587 6.174341 26 C 6.157040 6.686637 8.308592 6.563330 4.720358 27 C 5.212384 5.775213 7.007572 5.349910 4.119441 28 C 7.349315 7.819717 9.410519 7.634278 5.969771 29 C 6.575054 7.053786 8.279952 6.615450 5.505191 30 C 7.528947 7.979791 9.398253 7.657099 6.297704 31 C 8.912520 9.315666 10.705813 8.968468 7.718096 32 H 1.095536 2.816883 2.633987 2.162738 2.118226 33 H 2.857617 1.092955 3.454172 4.176290 2.632267 34 H 2.720486 1.090097 2.898698 4.205173 3.013697 35 H 2.156733 4.157000 3.525823 1.090357 2.726638 36 H 2.170214 4.240239 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724735 38 H 3.224587 2.440772 2.697631 3.754800 3.745029 39 H 3.719525 3.919079 2.131040 3.554163 4.901281 40 H 5.164351 5.043935 3.425742 5.676783 6.473855 41 H 5.594658 5.741795 3.423487 5.334130 6.994425 42 H 4.941564 2.862911 3.749510 6.235388 5.514699 43 H 4.949762 5.344547 7.149276 5.826934 3.494838 44 H 6.458273 4.454277 4.801513 7.240127 7.034439 45 H 6.335101 6.865980 8.578373 6.859893 4.841228 46 H 4.560321 5.158846 6.151028 4.601988 3.712576 47 H 8.289517 8.732457 10.400796 8.605210 6.867507 48 H 7.044909 7.487042 8.529259 6.954214 6.142274 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623020 6.765461 0.000000 19 C 1.383641 2.788754 7.981045 0.000000 20 C 2.754821 1.391721 8.103888 2.426869 0.000000 21 C 3.394203 4.197610 6.839866 4.125377 4.818411 22 C 6.637249 7.242013 1.368109 7.991663 8.513464 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897036 7.742096 1.474971 9.246079 9.113570 25 C 4.527250 4.172338 7.361961 5.128035 4.806519 26 C 9.113388 9.103348 2.508848 10.476005 10.470331 27 C 8.079070 7.506738 2.481875 9.378416 8.881049 28 C 10.306369 10.094900 3.779219 11.661044 11.474075 29 C 9.400938 8.676635 3.761311 10.682304 10.038932 30 C 10.435756 9.905015 4.267205 11.755363 11.279632 31 C 11.788889 11.129912 5.705715 13.093349 12.493650 32 H 2.764000 3.827938 4.316422 3.978447 4.790753 33 H 4.121784 4.472365 3.626668 5.449165 5.724483 34 H 2.942632 4.214236 4.642627 4.232646 5.214961 35 H 4.577631 3.786334 4.055884 5.598629 4.952861 36 H 3.417957 2.943278 5.331438 4.193489 3.797790 37 H 4.595762 4.579264 4.296019 5.552203 5.533392 38 H 3.969431 2.874382 4.901457 5.023338 4.187873 39 H 3.352741 1.083720 6.544950 3.872410 2.150564 40 H 2.153782 3.871282 8.644049 1.082569 3.411827 41 H 3.837793 2.167775 8.870281 3.398655 1.083160 42 H 3.323706 4.700049 7.061368 3.989089 5.211920 43 H 7.551019 8.276487 2.211950 8.896362 9.535875 44 H 5.402246 4.693580 8.106442 5.875257 5.211940 45 H 9.239799 9.497024 2.735938 10.604688 10.837899 46 H 7.305315 6.537671 2.666696 8.560546 7.901806 47 H 11.245041 11.129999 4.657202 12.608243 12.507583 48 H 9.738732 8.759013 4.631822 10.965094 10.087392 21 22 23 24 25 21 C 0.000000 22 C 6.811428 0.000000 23 C 4.763899 8.815010 0.000000 24 C 7.894064 2.538502 9.762659 0.000000 25 C 2.088157 7.684529 5.228572 8.128317 0.000000 26 C 8.980034 3.028767 11.066721 1.400548 9.295015 27 C 8.047147 3.765226 9.704340 1.400290 7.931217 28 C 10.048094 4.410187 12.167556 2.421230 10.159131 29 C 9.221509 4.947477 10.938268 2.420435 8.923994 30 C 10.157303 5.207357 12.109947 2.792414 9.990653 31 C 11.415317 6.621863 13.386679 4.230940 11.103732 32 H 4.775957 4.234025 4.824279 5.696454 5.927214 33 H 3.249903 3.800402 6.104908 4.647096 3.886483 34 H 2.646202 4.410897 5.194176 5.927444 4.133391 35 H 6.317123 4.857265 5.723646 4.842783 6.503523 36 H 5.993578 5.800001 4.322671 6.365265 6.457606 37 H 6.880182 4.686018 5.939100 5.334324 7.534565 38 H 3.771907 5.611263 5.075619 5.596465 3.255617 39 H 4.695379 7.212753 3.374477 7.350517 4.263954 40 H 4.572121 8.505792 2.162048 9.972970 5.820653 41 H 5.659627 9.383931 2.139944 9.782503 5.328621 42 H 1.081186 6.830461 4.884150 8.231053 3.149097 43 H 7.528454 1.079716 9.783710 2.942533 8.467954 44 H 3.131975 8.537505 5.763360 8.743873 1.080287 45 H 9.133688 2.734602 11.312902 2.160693 9.671237 46 H 7.397659 4.023486 8.789978 2.144555 7.166198 47 H 10.926132 5.077207 13.163924 3.406425 11.098812 48 H 9.545846 5.889425 11.089668 3.405707 9.021174 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426075 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438527 32 H 6.808801 6.143342 8.076552 7.522081 8.388422 33 H 5.755000 4.909012 6.846479 6.150376 7.016329 34 H 6.962503 6.385376 8.189877 7.704146 8.516583 35 H 6.162592 4.636078 7.099746 5.818005 6.952368 36 H 7.643274 6.328603 8.696070 7.561425 8.660597 37 H 6.466123 5.532084 7.557691 6.772043 7.691296 38 H 6.936968 5.226545 7.792163 6.311401 7.520284 39 H 8.741381 6.936265 9.624980 8.014169 9.302252 40 H 11.144672 10.212321 12.378198 11.543044 12.560924 41 H 11.163384 9.420732 12.093984 10.500054 11.792811 42 H 9.247369 8.547078 10.396106 9.777033 10.636680 43 H 2.923145 4.302711 4.254186 5.302119 5.282174 44 H 9.916532 8.402528 10.679027 9.285040 10.390038 45 H 1.084859 3.402904 2.135099 3.873315 3.387054 46 H 3.392595 1.083822 3.874526 2.151523 3.397290 47 H 2.150531 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151069 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339902 3.341167 0.000000 34 H 9.893775 2.573862 1.783483 0.000000 35 H 8.200747 3.061797 4.238083 4.687722 0.000000 36 H 9.943490 2.509402 4.736683 4.532749 1.778524 37 H 9.003762 2.491903 4.900983 4.835080 1.775137 38 H 8.697810 4.037875 2.548379 3.499531 3.434277 39 H 10.458445 4.277046 4.511726 4.671526 3.439454 40 H 13.925407 4.518378 6.127527 4.698690 6.488563 41 H 12.943064 5.762688 6.580693 6.223673 5.501821 42 H 11.942000 4.683733 3.642999 2.539144 6.703844 43 H 6.625255 5.171887 4.617364 5.172902 5.919774 44 H 11.413926 6.866895 4.775142 5.184955 7.118392 45 H 4.588769 6.832761 5.972407 6.974359 6.619864 46 H 4.605526 5.574597 4.396660 5.879954 3.792227 47 H 2.671227 8.955812 7.747421 9.034512 8.115572 48 H 2.672554 8.056051 6.631206 8.241840 6.046472 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791465 0.000000 39 H 3.052546 4.605695 2.415214 0.000000 40 H 5.022580 6.229376 5.996729 4.954910 0.000000 41 H 4.444075 6.216196 4.751087 2.506495 4.295011 42 H 6.219163 6.998055 4.581593 5.354672 4.198555 43 H 6.846020 5.664844 6.588547 8.267698 9.343620 44 H 7.141392 8.294941 3.774574 4.628952 6.596046 45 H 7.947552 6.666783 7.464425 9.247006 11.185434 46 H 5.504973 4.936296 4.299071 5.911063 9.446116 47 H 9.679213 8.465231 8.829118 10.685886 13.288390 48 H 7.812994 7.194231 6.398754 7.991269 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138617 0.000000 43 H 10.425425 7.478753 0.000000 44 H 5.536377 4.164858 9.324065 0.000000 45 H 11.601796 9.278481 2.277331 10.372076 0.000000 46 H 8.396557 7.964925 4.766860 7.606942 4.292405 47 H 13.148105 11.227498 4.714390 11.628660 2.464814 48 H 10.444504 10.192823 6.321598 9.266733 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890440 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5947406169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000003062 -0.000001437 2 9 -0.000000146 -0.000002251 -0.000001208 3 9 0.000000224 0.000001208 -0.000001319 4 8 0.000000061 0.000001374 0.000000663 5 7 0.000000424 -0.000000692 0.000002698 6 7 0.000000321 -0.000000200 -0.000001592 7 7 -0.000000436 0.000000524 0.000003181 8 7 -0.000000688 -0.000001439 0.000003926 9 7 0.000000405 0.000002650 0.000001428 10 6 -0.000000086 -0.000000013 -0.000000479 11 6 0.000000138 -0.000000578 -0.000001745 12 6 -0.000000485 -0.000001435 0.000000924 13 6 0.000000364 0.000000442 -0.000000227 14 6 0.000000390 0.000001224 -0.000002635 15 6 -0.000000471 -0.000000991 -0.000001372 16 6 -0.000000268 -0.000000936 -0.000001061 17 6 0.000000150 0.000001780 -0.000000065 18 6 0.000000237 -0.000001164 -0.000000813 19 6 0.000000370 -0.000000538 -0.000000992 20 6 0.000000087 0.000002093 -0.000000535 21 6 -0.000000682 -0.000001841 0.000003013 22 6 -0.000000328 -0.000002389 -0.000001111 23 6 -0.000000064 0.000000813 -0.000001378 24 6 -0.000000122 -0.000000200 -0.000000478 25 6 0.000000174 0.000000263 0.000003566 26 6 -0.000000521 -0.000001285 -0.000000131 27 6 0.000000003 0.000000981 0.000000854 28 6 0.000000643 -0.000000124 -0.000000182 29 6 0.000000086 0.000002165 0.000000349 30 6 -0.000000053 0.000001022 0.000001033 31 6 -0.000000294 0.000001880 0.000001135 32 1 0.000000104 -0.000001400 -0.000002364 33 1 -0.000000241 -0.000001324 0.000001323 34 1 0.000000021 -0.000002402 0.000000464 35 1 0.000000144 0.000001812 -0.000002231 36 1 0.000000217 0.000001482 -0.000002998 37 1 0.000000268 0.000000608 -0.000003814 38 1 -0.000000033 0.000001359 0.000001415 39 1 0.000000080 0.000002658 -0.000000120 40 1 -0.000000062 -0.000001505 -0.000001718 41 1 0.000000191 0.000003234 -0.000000499 42 1 -0.000000054 -0.000003095 0.000002242 43 1 -0.000000231 -0.000003500 -0.000001044 44 1 -0.000000161 0.000000973 0.000004892 45 1 -0.000000087 -0.000002190 -0.000000997 46 1 -0.000000021 0.000001813 0.000000260 47 1 -0.000000091 -0.000000894 -0.000000070 48 1 0.000000164 0.000003090 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000129 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= 1.00D-11 DEPred=-5.49D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 0 Eigenvalues --- 0.00272 0.00302 0.00388 0.00629 0.00779 Eigenvalues --- 0.00900 0.01160 0.01344 0.01515 0.01543 Eigenvalues --- 0.01774 0.01849 0.01946 0.02098 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02288 0.02341 0.02481 Eigenvalues --- 0.02516 0.02794 0.02882 0.03453 0.04058 Eigenvalues --- 0.04722 0.04910 0.05280 0.05547 0.05650 Eigenvalues --- 0.05679 0.05914 0.06101 0.06621 0.06759 Eigenvalues --- 0.07660 0.08332 0.08481 0.09320 0.12669 Eigenvalues --- 0.14749 0.15589 0.15955 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16020 Eigenvalues --- 0.16069 0.16111 0.16271 0.16764 0.17360 Eigenvalues --- 0.17835 0.19936 0.21343 0.21983 0.22323 Eigenvalues --- 0.22659 0.23183 0.23507 0.24100 0.24172 Eigenvalues --- 0.24489 0.24882 0.24951 0.25039 0.25130 Eigenvalues --- 0.25900 0.25973 0.26280 0.26835 0.27939 Eigenvalues --- 0.28753 0.29070 0.29489 0.30400 0.31697 Eigenvalues --- 0.32762 0.33470 0.34150 0.34463 0.34553 Eigenvalues --- 0.34563 0.34584 0.34853 0.35208 0.35283 Eigenvalues --- 0.35469 0.35487 0.35565 0.35632 0.35646 Eigenvalues --- 0.35722 0.35937 0.36117 0.36186 0.36534 Eigenvalues --- 0.38061 0.40121 0.41712 0.42332 0.42933 Eigenvalues --- 0.43298 0.44111 0.44916 0.45883 0.46691 Eigenvalues --- 0.46758 0.46903 0.47561 0.47575 0.47953 Eigenvalues --- 0.48307 0.49753 0.50494 0.52152 0.52843 Eigenvalues --- 0.53216 0.53988 0.56637 0.57719 0.61955 Eigenvalues --- 0.64741 0.78542 1.31407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.51020851D-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: 0.45379 0.54621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53767 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09645 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12457 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 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0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00001 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00000 -2.87870 D6 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.174559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575286 2.611106 2 9 0 -3.549014 -0.892828 1.752683 3 9 0 -6.948406 -0.977033 -1.461327 4 8 0 -0.786726 0.285432 -1.240535 5 7 0 -2.176576 2.001760 0.771957 6 7 0 1.562167 -1.048762 0.241941 7 7 0 -1.970202 2.735659 -0.340503 8 7 0 -3.793242 3.475021 0.761722 9 7 0 8.674544 0.822539 -1.718244 10 6 0 -1.503634 -0.190088 -0.129151 11 6 0 -0.871357 -1.552361 0.278021 12 6 0 -1.367117 0.826947 1.029337 13 6 0 -2.977649 -0.400924 -0.488537 14 6 0 -0.777681 -2.496305 -0.923313 15 6 0 0.491059 -1.368095 0.895002 16 6 0 -3.933643 -0.747348 0.463656 17 6 0 -3.427259 -0.257161 -1.801623 18 6 0 2.658343 -0.942790 1.073574 19 6 0 -5.271762 -0.946249 0.173247 20 6 0 -4.761809 -0.448902 -2.146728 21 6 0 -3.273799 2.445886 1.406135 22 6 0 2.401163 -1.189169 2.394511 23 6 0 -5.660470 -0.789924 -1.148811 24 6 0 3.961479 -0.574992 0.488682 25 6 0 -2.963036 3.608055 -0.300673 26 6 0 5.147291 -0.667880 1.228112 27 6 0 4.015781 -0.122152 -0.835251 28 6 0 6.361363 -0.307404 0.665621 29 6 0 5.226190 0.239246 -1.407638 30 6 0 6.402987 0.149088 -0.656884 31 6 0 7.661389 0.522232 -1.245567 32 1 0 -1.530175 -1.985197 1.038816 33 1 0 -0.318856 1.128054 1.100281 34 1 0 -1.690830 0.404712 1.980778 35 1 0 -0.106671 -2.071758 -1.670564 36 1 0 -1.762967 -2.646164 -1.370753 37 1 0 -0.385887 -3.465410 -0.607134 38 1 0 -1.007185 1.226949 -1.351381 39 1 0 -2.700792 0.003009 -2.562548 40 1 0 -5.980663 -1.210163 0.947692 41 1 0 -5.109339 -0.338284 -3.166641 42 1 0 -3.640992 1.995464 2.317865 43 1 0 3.078620 -1.157047 3.234634 44 1 0 -3.084654 4.365035 -1.061731 45 1 0 5.127618 -1.037381 2.247916 46 1 0 3.095209 -0.057335 -1.403597 47 1 0 7.278733 -0.382169 1.238599 48 1 0 5.267635 0.592288 -2.431979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542654 4.240033 6.293558 0.000000 5 N 4.969737 3.350231 6.052365 2.987908 0.000000 6 N 2.561670 5.332056 8.679638 3.081413 4.854359 7 N 5.886814 4.476605 6.310534 2.866058 1.348616 8 N 7.035486 4.485504 5.892180 4.818885 2.187283 9 N 9.349407 12.822058 15.728350 9.488535 11.195466 10 C 3.804281 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566913 2.870806 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172815 6.377734 2.799781 5.006340 15 C 1.746748 4.157365 7.813504 2.987875 4.299691 16 C 5.211776 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244595 9.935618 4.328062 5.669021 19 C 6.519912 2.337806 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605204 21 C 5.809631 3.367914 5.782857 4.225867 1.342880 22 C 1.716806 5.992025 10.115677 5.054764 5.811231 23 C 7.466646 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622744 11.090075 5.126009 6.663004 25 C 7.005419 4.981725 6.184927 4.081604 2.085482 26 C 4.705203 8.715015 12.394939 6.497351 7.808590 27 C 4.970298 8.032277 11.015271 4.836781 6.740876 28 C 6.079880 9.986992 13.495268 7.421594 8.845335 29 C 6.288641 9.395393 12.235317 6.015414 7.915683 30 C 6.759824 10.292420 13.422926 7.214652 8.892855 31 C 8.194243 11.690382 14.688106 8.451434 10.151107 32 H 2.793711 2.403869 6.051803 3.302107 4.047823 33 H 3.273675 3.865684 7.412433 2.531469 2.079011 34 H 3.199754 2.277824 6.434237 3.347908 2.061009 35 H 4.393193 4.995820 6.931921 2.490731 5.181116 36 H 4.824827 4.002499 5.448208 3.092613 5.134732 37 H 3.899066 4.710868 7.070241 3.825007 5.915945 38 H 5.158968 4.537572 6.337801 0.973316 2.544872 39 H 6.411975 4.488120 4.496153 2.343316 3.922847 40 H 6.935425 2.581013 2.606578 5.831134 4.981808 41 H 8.315987 5.190557 2.588100 4.773248 5.439619 42 H 5.661322 2.944506 5.835838 4.871679 2.129410 43 H 2.453881 6.796434 11.073648 6.086771 6.607566 44 H 7.963898 5.981779 6.604994 4.685682 3.126034 45 H 4.432967 8.691956 12.632992 6.992753 8.047738 46 H 4.894654 7.403098 10.085801 3.900448 6.063384 47 H 6.784591 10.851966 14.493273 8.464244 9.762364 48 H 7.113975 9.871689 12.354618 6.178105 8.226062 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902697 12.985821 0.000000 10 C 3.205334 2.970245 4.412367 10.351132 0.000000 11 C 2.485347 4.469580 5.834890 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410771 1.547609 13 C 4.643622 3.297729 4.153467 11.780604 1.531774 14 C 2.987990 5.397705 6.898528 10.049437 2.544865 15 C 1.294501 4.942173 6.467516 8.865515 2.532862 16 C 5.508533 4.078372 4.235204 12.891533 2.562597 17 C 5.449509 3.635225 4.542451 12.150157 2.549900 18 C 1.380016 6.078983 7.825423 6.863330 4.397177 19 C 6.835043 4.971990 4.698931 14.184703 3.855128 20 C 6.786622 4.604015 4.979395 13.503175 3.841003 21 C 6.079019 2.198654 1.320684 12.456319 3.526889 22 C 2.314559 6.480232 7.924097 7.766404 4.755468 23 C 7.359869 5.167319 5.032538 14.436652 4.321898 24 C 2.458056 6.843449 8.752876 5.388561 5.513377 25 C 6.515967 1.322263 1.354851 12.049974 4.072489 26 C 3.737742 8.043838 9.864799 4.831550 6.804796 27 C 2.835344 6.651605 8.744759 4.834892 5.564812 28 C 4.874567 8.926785 10.836603 3.508616 7.905922 29 C 4.219614 7.691483 9.824790 3.511104 6.863628 30 C 5.067176 8.769306 10.818380 2.596150 7.931468 31 C 6.471570 9.924009 11.998197 1.157623 9.260207 32 H 3.327837 4.937876 5.917113 10.937141 2.141790 33 H 3.002252 2.717940 4.206452 9.429669 2.157013 34 H 3.964609 3.301471 3.915741 11.013551 2.200144 35 H 2.736644 5.324759 7.090385 9.246024 2.805020 36 H 4.026039 5.483464 6.792522 11.004285 2.764260 37 H 3.218078 6.405810 7.851968 10.085261 3.493645 38 H 3.784059 2.055597 4.157059 9.697113 1.936053 39 H 5.210009 3.597029 4.929410 11.436028 2.718803 40 H 7.577494 5.771721 5.174007 15.033768 4.716347 41 H 7.525437 5.224017 5.630758 13.908299 4.716928 42 H 6.375706 3.225888 2.152638 13.013007 3.915715 43 H 3.356720 7.309266 8.648342 7.730726 5.766031 44 H 7.252704 2.101676 2.149233 12.298740 4.911057 45 H 4.091028 8.444809 10.107041 5.636525 7.095200 46 H 2.457834 5.881273 8.038464 5.657044 4.774013 47 H 5.840960 9.887225 11.734307 3.484613 8.890310 48 H 4.855243 7.832917 10.030421 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397528 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798994 2.529502 3.432464 6.006845 5.383481 22 C 3.914182 4.486463 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536395 7.009762 5.305168 3.583005 25 C 5.598205 3.471375 4.013405 6.513576 6.174340 26 C 6.157036 6.686667 8.308598 6.563311 4.720355 27 C 5.212388 5.775211 7.007567 5.349920 4.119443 28 C 7.349312 7.819747 9.410525 7.634261 5.969770 29 C 6.575057 7.053788 8.279948 6.615457 5.505193 30 C 7.528947 7.979808 9.398254 7.657093 6.297704 31 C 8.912520 9.315683 10.705814 8.968462 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754802 3.745026 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164355 5.043936 3.425742 5.676781 6.473863 41 H 5.594655 5.741796 3.423487 5.334120 6.994420 42 H 4.941549 2.862909 3.749479 6.235365 5.514700 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458266 4.454276 4.801497 7.240116 7.034438 45 H 6.335092 6.866020 8.578381 6.859862 4.841222 46 H 4.560328 5.158825 6.151016 4.602014 3.712580 47 H 8.289513 8.732495 10.400805 8.605187 6.867505 48 H 7.044915 7.487035 8.529252 6.954230 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394172 4.197585 6.839886 4.125342 4.818382 22 C 6.637257 7.242007 1.368109 7.991671 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742090 1.474970 9.246085 9.113564 25 C 4.527230 4.172319 7.361973 5.128011 4.806496 26 C 9.113401 9.103344 2.508848 10.476015 10.470327 27 C 8.079071 7.506727 2.481874 9.378415 8.881038 28 C 10.306382 10.094896 3.779219 11.661053 11.474070 29 C 9.400939 8.676625 3.761310 10.682303 10.038921 30 C 10.435762 9.905008 4.267205 11.755366 11.279623 31 C 11.788896 11.129904 5.705714 13.093352 12.493641 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121785 4.472364 3.626682 5.449166 5.724482 34 H 2.942637 4.214240 4.642638 4.232652 5.214967 35 H 4.577627 3.786322 4.055880 5.598623 4.952848 36 H 3.417951 2.943271 5.331435 4.193482 3.797782 37 H 4.595761 4.579257 4.296013 5.552201 5.533386 38 H 3.969429 2.874379 4.901456 5.023335 4.187870 39 H 3.352741 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323665 4.700019 7.061390 3.989044 5.211885 43 H 7.551027 8.276481 2.211950 8.896370 9.535872 44 H 5.402227 4.693562 8.106452 5.875232 5.211916 45 H 9.239814 9.497022 2.735936 10.604701 10.837896 46 H 7.305308 6.537656 2.666694 8.560539 7.901792 47 H 11.245056 11.129997 4.657203 12.608256 12.507580 48 H 9.738729 8.759000 4.631821 10.965089 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763865 8.815013 0.000000 24 C 7.894091 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228547 8.128337 0.000000 26 C 8.980088 3.028770 11.066723 1.400548 9.295063 27 C 8.047149 3.765220 9.704333 1.400289 7.931211 28 C 10.048150 4.410188 12.167558 2.421230 10.159181 29 C 9.221518 4.947472 10.938261 2.420435 8.923994 30 C 10.157338 5.207354 12.109943 2.792413 9.990681 31 C 11.415354 6.621861 13.386675 4.230940 11.103763 32 H 4.775944 4.234027 4.824285 5.696455 5.927207 33 H 3.249911 3.800401 6.104908 4.647116 3.886485 34 H 2.646204 4.410900 5.194182 5.927459 4.133392 35 H 6.317110 4.857266 5.723636 4.842778 6.503514 36 H 5.993554 5.800002 4.322663 6.365260 6.457591 37 H 6.880167 4.686021 5.939096 5.334316 7.534554 38 H 3.771901 5.611254 5.075616 5.596467 3.255611 39 H 4.695362 7.212743 3.374477 7.350506 4.263942 40 H 4.572086 8.505805 2.162048 9.972979 5.820628 41 H 5.659601 9.383925 2.139944 9.782492 5.328600 42 H 1.081186 6.830476 4.884109 8.231083 3.149097 43 H 7.528463 1.079716 9.783714 2.942530 8.467951 44 H 3.131976 8.537504 5.763334 8.743892 1.080287 45 H 9.133759 2.734610 11.312906 2.160692 9.671301 46 H 7.397633 4.023478 8.789968 2.144554 7.166161 47 H 10.926203 5.077212 13.163928 3.406425 11.098878 48 H 9.545838 5.889419 11.089658 3.405707 9.021156 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755039 4.909009 6.846517 6.150379 7.016350 34 H 6.962532 6.385375 8.189906 7.704148 8.516600 35 H 6.162574 4.636090 7.099731 5.818013 6.952363 36 H 7.643257 6.328612 8.696054 7.561433 8.660592 37 H 6.466093 5.532097 7.557665 6.772052 7.691286 38 H 6.936983 5.226534 7.792178 6.311393 7.520289 39 H 8.741372 6.936250 9.624971 8.014154 9.302240 40 H 11.144687 10.212323 12.378212 11.543046 12.560931 41 H 11.163375 9.420717 12.093973 10.500038 11.792797 42 H 9.247426 8.547082 10.396164 9.777044 10.636717 43 H 2.923152 4.302702 4.254190 5.302111 5.282170 44 H 9.916579 8.402519 10.679076 9.285037 10.390064 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339924 3.341168 0.000000 34 H 9.893792 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238089 4.687724 0.000000 36 H 9.943485 2.509401 4.736685 4.532748 1.778523 37 H 9.003752 2.491902 4.900986 4.835081 1.775137 38 H 8.697816 4.037875 2.548377 3.499532 3.434279 39 H 10.458433 4.277046 4.511725 4.671530 3.439441 40 H 13.925414 4.518387 6.127528 4.698697 6.488558 41 H 12.943049 5.762690 6.580691 6.223678 5.501805 42 H 11.942039 4.683713 3.643007 2.539144 6.703826 43 H 6.625251 5.171890 4.617357 5.172900 5.919776 44 H 11.413956 6.866888 4.775143 5.184956 7.118382 45 H 4.588770 6.832752 5.972458 6.974398 6.619835 46 H 4.605526 5.574605 4.396634 5.879937 3.792257 47 H 2.671226 8.955807 7.747468 9.034549 8.115550 48 H 2.672554 8.056058 6.631197 8.241835 6.046491 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052541 4.605687 2.415214 0.000000 40 H 5.022573 6.229376 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751083 2.506494 4.295010 42 H 6.219130 6.998033 4.581585 5.354650 4.198509 43 H 6.846022 5.664850 6.588533 8.267686 9.343635 44 H 7.141377 8.294930 3.774568 4.628939 6.596021 45 H 7.947523 6.666737 7.464445 9.246998 11.185452 46 H 5.504997 4.936331 4.299041 5.911043 9.446112 47 H 9.679191 8.465195 8.829139 10.685879 13.288408 48 H 7.813011 7.194253 6.398738 7.991252 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138585 0.000000 43 H 10.425419 7.478768 0.000000 44 H 5.536353 4.164859 9.324060 0.000000 45 H 11.601787 9.278554 2.277351 10.372140 0.000000 46 H 8.396539 7.964903 4.766847 7.606901 4.292404 47 H 13.148095 11.227572 4.714398 11.628726 2.464817 48 H 10.444485 10.192819 6.321587 9.266711 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954386278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3179 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2306 2042. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000003012 -0.000001635 2 9 -0.000000037 -0.000002262 -0.000001127 3 9 0.000000183 0.000001176 -0.000001353 4 8 0.000000044 0.000001320 0.000000432 5 7 -0.000000033 -0.000001001 0.000002408 6 7 -0.000000035 -0.000000155 -0.000001035 7 7 -0.000000248 0.000000268 0.000003046 8 7 -0.000000217 -0.000001189 0.000003907 9 7 0.000000049 0.000002590 0.000001523 10 6 0.000000041 0.000000030 -0.000000223 11 6 0.000000162 -0.000000431 -0.000001667 12 6 -0.000000261 -0.000001341 0.000000922 13 6 0.000000156 0.000000336 -0.000000392 14 6 0.000000268 0.000000996 -0.000002759 15 6 0.000000056 -0.000000985 -0.000001460 16 6 -0.000000112 -0.000000898 -0.000000861 17 6 0.000000048 0.000001814 -0.000000441 18 6 -0.000000028 -0.000001092 -0.000000895 19 6 0.000000084 -0.000000572 -0.000001253 20 6 0.000000091 0.000002089 -0.000000616 21 6 -0.000000455 -0.000001820 0.000002765 22 6 -0.000000074 -0.000002570 -0.000001027 23 6 0.000000087 0.000000880 -0.000001125 24 6 0.000000035 -0.000000302 -0.000000292 25 6 -0.000000221 0.000000129 0.000004063 26 6 0.000000027 -0.000001067 -0.000000295 27 6 0.000000050 0.000001197 0.000000192 28 6 0.000000050 -0.000000233 -0.000000071 29 6 0.000000274 0.000001976 0.000000701 30 6 0.000000099 0.000001202 0.000000625 31 6 -0.000000261 0.000001831 0.000001269 32 1 0.000000051 -0.000001333 -0.000002240 33 1 -0.000000137 -0.000001300 0.000001374 34 1 -0.000000123 -0.000002419 0.000000528 35 1 0.000000210 0.000001874 -0.000002244 36 1 0.000000220 0.000001434 -0.000003009 37 1 0.000000257 0.000000659 -0.000003855 38 1 -0.000000017 0.000001473 0.000001482 39 1 0.000000141 0.000002716 -0.000000034 40 1 0.000000026 -0.000001521 -0.000001610 41 1 0.000000201 0.000003244 -0.000000522 42 1 -0.000000221 -0.000002959 0.000002262 43 1 -0.000000101 -0.000003506 -0.000001016 44 1 -0.000000229 0.000000969 0.000004947 45 1 -0.000000082 -0.000002196 -0.000000818 46 1 0.000000036 0.000001774 0.000000225 47 1 -0.000000107 -0.000000893 0.000000063 48 1 0.000000066 0.000003085 0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001448 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 0.000000054 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= -9.55D-12 DEPred=-5.17D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 1 Eigenvalues --- 0.00167 0.00321 0.00404 0.00641 0.00781 Eigenvalues --- 0.00916 0.01157 0.01367 0.01518 0.01543 Eigenvalues --- 0.01782 0.01852 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02289 0.02341 0.02490 Eigenvalues --- 0.02517 0.02796 0.02882 0.03463 0.04060 Eigenvalues --- 0.04719 0.04903 0.05284 0.05545 0.05650 Eigenvalues --- 0.05681 0.05912 0.06117 0.06699 0.06832 Eigenvalues --- 0.07668 0.08376 0.08479 0.09326 0.12675 Eigenvalues --- 0.14757 0.15642 0.15957 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16022 Eigenvalues --- 0.16070 0.16110 0.16273 0.16774 0.17425 Eigenvalues --- 0.17819 0.19982 0.21330 0.21987 0.22326 Eigenvalues --- 0.22660 0.23242 0.23520 0.24098 0.24183 Eigenvalues --- 0.24469 0.24868 0.24951 0.25034 0.25130 Eigenvalues --- 0.25930 0.26005 0.26261 0.26815 0.27946 Eigenvalues --- 0.28842 0.29111 0.29487 0.30451 0.31709 Eigenvalues --- 0.32802 0.33527 0.34168 0.34463 0.34553 Eigenvalues --- 0.34562 0.34584 0.34849 0.35217 0.35280 Eigenvalues --- 0.35468 0.35487 0.35566 0.35635 0.35657 Eigenvalues --- 0.35729 0.35936 0.36114 0.36193 0.36537 Eigenvalues --- 0.38101 0.40142 0.41711 0.42306 0.42930 Eigenvalues --- 0.43288 0.44123 0.45007 0.45880 0.46693 Eigenvalues --- 0.46829 0.46933 0.47559 0.47590 0.47939 Eigenvalues --- 0.48310 0.49772 0.50565 0.52289 0.52858 Eigenvalues --- 0.53416 0.53997 0.56737 0.58083 0.62029 Eigenvalues --- 0.64787 0.79916 1.31611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.39441205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70978 0.29022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 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 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.735241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575300 2.611102 2 9 0 -3.549012 -0.892830 1.752683 3 9 0 -6.948409 -0.977028 -1.461321 4 8 0 -0.786727 0.285427 -1.240539 5 7 0 -2.176570 2.001758 0.771955 6 7 0 1.562165 -1.048764 0.241940 7 7 0 -1.970195 2.735656 -0.340506 8 7 0 -3.793225 3.475030 0.761727 9 7 0 8.674539 0.822553 -1.718239 10 6 0 -1.503634 -0.190092 -0.129154 11 6 0 -0.871358 -1.552366 0.278017 12 6 0 -1.367113 0.826943 1.029334 13 6 0 -2.977651 -0.400926 -0.488537 14 6 0 -0.777683 -2.496309 -0.923318 15 6 0 0.491058 -1.368101 0.894998 16 6 0 -3.933644 -0.747349 0.463657 17 6 0 -3.427262 -0.257161 -1.801623 18 6 0 2.658341 -0.942795 1.073573 19 6 0 -5.271763 -0.946247 0.173250 20 6 0 -4.761813 -0.448900 -2.146726 21 6 0 -3.273788 2.445891 1.406137 22 6 0 2.401160 -1.189180 2.394509 23 6 0 -5.660473 -0.789921 -1.148807 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963023 3.608059 -0.300671 26 6 0 5.147286 -0.667863 1.228118 27 6 0 4.015781 -0.122165 -0.835255 28 6 0 6.361358 -0.307384 0.665628 29 6 0 5.226189 0.239236 -1.407640 30 6 0 6.402983 0.149095 -0.656881 31 6 0 7.661385 0.522242 -1.245562 32 1 0 -1.530177 -1.985202 1.038811 33 1 0 -0.318852 1.128046 1.100278 34 1 0 -1.690828 0.404708 1.980775 35 1 0 -0.106673 -2.071761 -1.670568 36 1 0 -1.762969 -2.646166 -1.370758 37 1 0 -0.385891 -3.465414 -0.607140 38 1 0 -1.007184 1.226945 -1.351383 39 1 0 -2.700796 0.003009 -2.562548 40 1 0 -5.980663 -1.210161 0.947696 41 1 0 -5.109345 -0.338280 -3.166637 42 1 0 -3.640980 1.995471 2.317869 43 1 0 3.078617 -1.157061 3.234633 44 1 0 -3.084639 4.365041 -1.061728 45 1 0 5.127612 -1.037353 2.247927 46 1 0 3.095211 -0.057360 -1.403605 47 1 0 7.278726 -0.382135 1.238612 48 1 0 5.267635 0.592268 -2.431985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542657 4.240034 6.293557 0.000000 5 N 4.969739 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332053 8.679638 3.081412 4.854353 7 N 5.886817 4.476607 6.310536 2.866057 1.348616 8 N 7.035488 4.485513 5.892193 4.818886 2.187283 9 N 9.349407 12.822053 15.728350 9.488533 11.195452 10 C 3.804282 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566916 2.870807 6.372483 2.404665 1.449709 13 C 4.982554 2.364634 4.128574 2.415933 2.829039 14 C 3.956147 4.172816 6.377737 2.799779 5.006340 15 C 1.746747 4.157363 7.813504 2.987877 4.299689 16 C 5.211774 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244591 9.935618 4.328063 5.669015 19 C 6.519910 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605204 21 C 5.809633 3.367922 5.782865 4.225869 1.342880 22 C 1.716806 5.992021 10.115675 5.054767 5.811229 23 C 7.466644 3.589917 1.338452 4.991812 4.860080 24 C 3.983417 7.622739 11.090075 5.126009 6.662995 25 C 7.005422 4.981731 6.184935 4.081605 2.085482 26 C 4.705203 8.715009 12.394939 6.497349 7.808574 27 C 4.970299 8.032274 11.015272 4.836783 6.740874 28 C 6.079881 9.986985 13.495267 7.421591 8.845318 29 C 6.288642 9.395391 12.235319 6.015415 7.915678 30 C 6.759825 10.292415 13.422926 7.214650 8.892843 31 C 8.194244 11.690377 14.688106 8.451432 10.151094 32 H 2.793710 2.403868 6.051802 3.302107 4.047825 33 H 3.273678 3.865684 7.412433 2.531470 2.079011 34 H 3.199756 2.277823 6.434235 3.347908 2.061009 35 H 4.393192 4.995821 6.931925 2.490730 5.181115 36 H 4.824826 4.002502 5.448212 3.092611 5.134733 37 H 3.899064 4.710869 7.070244 3.825006 5.915945 38 H 5.158971 4.537572 6.337802 0.973316 2.544870 39 H 6.411977 4.488120 4.496154 2.343315 3.922846 40 H 6.935422 2.581013 2.606578 5.831134 4.981810 41 H 8.315987 5.190557 2.588100 4.773247 5.439619 42 H 5.661323 2.944516 5.835847 4.871681 2.129410 43 H 2.453881 6.796430 11.073647 6.086774 6.607565 44 H 7.963900 5.981785 6.605005 4.685683 3.126034 45 H 4.432967 8.691948 12.632991 6.992750 8.047718 46 H 4.894655 7.403098 10.085803 3.900453 6.063390 47 H 6.784591 10.851958 14.493271 8.464240 9.762343 48 H 7.113976 9.871688 12.354619 6.178106 8.226061 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902682 12.985800 0.000000 10 C 3.205332 2.970245 4.412371 10.351128 0.000000 11 C 2.485347 4.469580 5.834894 10.037401 1.556069 12 C 3.566362 2.425563 3.601388 10.410762 1.547609 13 C 4.643621 3.297730 4.153475 11.780602 1.531774 14 C 2.987992 5.397704 6.898533 10.049440 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508531 4.078374 4.235214 12.891529 2.562598 17 C 5.449510 3.635225 4.542460 12.150157 2.549900 18 C 1.380016 6.078977 7.825415 6.863330 4.397175 19 C 6.835042 4.971992 4.698943 14.184700 3.855128 20 C 6.786624 4.604016 4.979406 13.503176 3.841003 21 C 6.079013 2.198654 1.320684 12.456302 3.526892 22 C 2.314559 6.480231 7.924092 7.766405 4.755468 23 C 7.359869 5.167320 5.032550 14.436651 4.321898 24 C 2.458056 6.843440 8.752864 5.388561 5.513375 25 C 6.515961 1.322264 1.354851 12.049954 4.072491 26 C 3.737744 8.043821 9.864777 4.831550 6.804792 27 C 2.835342 6.651603 8.744754 4.834892 5.564812 28 C 4.874568 8.926767 10.836579 3.508616 7.905918 29 C 4.219613 7.691478 9.824782 3.511104 6.863626 30 C 5.067176 8.769293 10.818362 2.596150 7.931465 31 C 6.471570 9.923994 11.998178 1.157623 9.260203 32 H 3.327837 4.937877 5.917118 10.937141 2.141790 33 H 3.002245 2.717941 4.206450 9.429657 2.157013 34 H 3.964605 3.301471 3.915741 11.013543 2.200143 35 H 2.736645 5.324758 7.090389 9.246026 2.805020 36 H 4.026041 5.483463 6.792530 11.004287 2.764260 37 H 3.218082 6.405809 7.851973 10.085266 3.493645 38 H 3.784057 2.055596 4.157060 9.697106 1.936053 39 H 5.210011 3.597028 4.929415 11.436028 2.718803 40 H 7.577492 5.771723 5.174020 15.033764 4.716347 41 H 7.525439 5.224018 5.630768 13.908301 4.716928 42 H 6.375701 3.225888 2.152638 13.012990 3.915719 43 H 3.356720 7.309266 8.648338 7.730728 5.766032 44 H 7.252698 2.101676 2.149233 12.298719 4.911060 45 H 4.091031 8.444788 10.107014 5.636524 7.095195 46 H 2.457831 5.881280 8.038470 5.657044 4.774015 47 H 5.840961 9.887203 11.734277 3.484614 8.890305 48 H 4.855241 7.832916 10.030419 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488805 17 C 3.540494 3.665216 1.395354 3.578473 4.884586 18 C 3.669232 4.397523 5.873518 4.266994 2.215827 19 C 4.443188 4.373028 2.449141 4.878720 5.823142 20 C 4.715151 4.820697 2.436212 4.643480 6.139191 21 C 4.798997 2.529502 3.432470 6.006849 5.383480 22 C 3.914182 4.486462 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177282 6.507900 24 C 4.935173 5.536388 7.009760 5.305171 3.583005 25 C 5.598207 3.471376 4.013410 6.513578 6.174339 26 C 6.157038 6.686655 8.308595 6.563318 4.720356 27 C 5.212386 5.775209 7.007567 5.349916 4.119442 28 C 7.349313 7.819734 9.410522 7.634268 5.969770 29 C 6.575056 7.053785 8.279948 6.615455 5.505193 30 C 7.528947 7.979799 9.398252 7.657096 6.297704 31 C 8.912519 9.315674 10.705812 8.968465 7.718095 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632270 34 H 2.720488 1.090097 2.898700 4.205174 3.013700 35 H 2.156734 4.157002 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754801 3.745027 39 H 3.719521 3.919081 2.131040 3.554156 4.901275 40 H 5.164355 5.043936 3.425742 5.676783 6.473862 41 H 5.594656 5.741796 3.423487 5.334123 6.994421 42 H 4.941553 2.862909 3.749485 6.235371 5.514700 43 H 4.949762 5.344542 7.149274 5.826936 3.494838 44 H 6.458268 4.454276 4.801503 7.240119 7.034437 45 H 6.335095 6.866005 8.578378 6.859873 4.841224 46 H 4.560325 5.158830 6.151018 4.602005 3.712578 47 H 8.289515 8.732480 10.400801 8.605196 6.867506 48 H 7.044913 7.487035 8.529253 6.954225 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623025 6.765456 0.000000 19 C 1.383641 2.788754 7.981049 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394180 4.197590 6.839878 4.125350 4.818388 22 C 6.637254 7.242008 1.368109 7.991669 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742091 1.474970 9.246083 9.113565 25 C 4.527237 4.172325 7.361966 5.128019 4.806503 26 C 9.113397 9.103344 2.508848 10.476012 10.470328 27 C 8.079070 7.506728 2.481874 9.378415 8.881040 28 C 10.306377 10.094896 3.779219 11.661050 11.474070 29 C 9.400938 8.676626 3.761310 10.682302 10.038922 30 C 10.435759 9.905008 4.267205 11.755364 11.279624 31 C 11.788892 11.129904 5.705714 13.093350 12.493641 32 H 2.764006 3.827939 4.316423 3.978453 4.790756 33 H 4.121785 4.472364 3.626675 5.449166 5.724483 34 H 2.942636 4.214238 4.642634 4.232650 5.214965 35 H 4.577630 3.786326 4.055881 5.598626 4.952852 36 H 3.417955 2.943273 5.331436 4.193486 3.797785 37 H 4.595763 4.579259 4.296015 5.552203 5.533388 38 H 3.969430 2.874380 4.901454 5.023336 4.187871 39 H 3.352741 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644056 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323674 4.700025 7.061382 3.989053 5.211892 43 H 7.551024 8.276482 2.211950 8.896368 9.535872 44 H 5.402234 4.693568 8.106445 5.875241 5.211924 45 H 9.239810 9.497022 2.735937 10.604697 10.837896 46 H 7.305309 6.537659 2.666695 8.560540 7.901794 47 H 11.245051 11.129996 4.657203 12.608251 12.507580 48 H 9.738729 8.759002 4.631821 10.965090 10.087380 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763873 8.815012 0.000000 24 C 7.894080 2.538501 9.762658 0.000000 25 C 2.088158 7.684527 5.228556 8.128326 0.000000 26 C 8.980068 3.028769 11.066722 1.400548 9.295043 27 C 8.047145 3.765222 9.704334 1.400290 7.931207 28 C 10.048129 4.410188 12.167557 2.421230 10.159159 29 C 9.221511 4.947474 10.938262 2.420435 8.923987 30 C 10.157323 5.207355 12.109943 2.792413 9.990665 31 C 11.415338 6.621862 13.386674 4.230940 11.103744 32 H 4.775948 4.234027 4.824284 5.696455 5.927210 33 H 3.249909 3.800399 6.104908 4.647106 3.886485 34 H 2.646204 4.410898 5.194180 5.927453 4.133392 35 H 6.317112 4.857266 5.723640 4.842780 6.503515 36 H 5.993560 5.800002 4.322666 6.365262 6.457595 37 H 6.880171 4.686021 5.939099 5.334320 7.534557 38 H 3.771901 5.611255 5.075617 5.596464 3.255612 39 H 4.695365 7.212745 3.374477 7.350508 4.263946 40 H 4.572095 8.505802 2.162048 9.972977 5.820636 41 H 5.659606 9.383926 2.139944 9.782494 5.328606 42 H 1.081186 6.830471 4.884117 8.231072 3.149097 43 H 7.528460 1.079716 9.783713 2.942531 8.467949 44 H 3.131976 8.537502 5.763344 8.743880 1.080287 45 H 9.133735 2.734608 11.312905 2.160692 9.671276 46 H 7.397638 4.023481 8.789970 2.144554 7.166168 47 H 10.926177 5.077211 13.163926 3.406425 11.098850 48 H 9.545836 5.889421 11.089659 3.405707 9.021154 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426075 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808798 6.143344 8.076550 7.522083 8.388422 33 H 5.755023 4.909007 6.846501 6.150375 7.016339 34 H 6.962521 6.385374 8.189895 7.704145 8.516592 35 H 6.162580 4.636086 7.099736 5.818011 6.952365 36 H 7.643263 6.328609 8.696060 7.561431 8.660594 37 H 6.466104 5.532094 7.557675 6.772050 7.691291 38 H 6.936975 5.226534 7.792170 6.311392 7.520284 39 H 8.741373 6.936253 9.624972 8.014156 9.302241 40 H 11.144683 10.212322 12.378208 11.543045 12.560929 41 H 11.163377 9.420720 12.093975 10.500041 11.792799 42 H 9.247406 8.547079 10.396144 9.777038 10.636702 43 H 2.923150 4.302705 4.254189 5.302114 5.282171 44 H 9.916557 8.402515 10.679053 9.285030 10.390047 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339913 3.341168 0.000000 34 H 9.893784 2.573863 1.783483 0.000000 35 H 8.200744 3.061796 4.238086 4.687724 0.000000 36 H 9.943487 2.509401 4.736684 4.532749 1.778523 37 H 9.003757 2.491902 4.900984 4.835081 1.775137 38 H 8.697810 4.037875 2.548377 3.499531 3.434277 39 H 10.458434 4.277046 4.511725 4.671529 3.439444 40 H 13.925411 4.518385 6.127528 4.698695 6.488561 41 H 12.943051 5.762690 6.580692 6.223676 5.501810 42 H 11.942023 4.683719 3.643006 2.539144 6.703830 43 H 6.625253 5.171889 4.617357 5.172899 5.919775 44 H 11.413936 6.866891 4.775142 5.184956 7.118384 45 H 4.588770 6.832755 5.972439 6.974384 6.619845 46 H 4.605526 5.574602 4.396640 5.879940 3.792247 47 H 2.671226 8.955810 7.747449 9.034535 8.115558 48 H 2.672554 8.056055 6.631197 8.241834 6.046485 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052541 4.605688 2.415214 0.000000 40 H 5.022577 6.229378 5.996728 4.954909 0.000000 41 H 4.444069 6.216190 4.751084 2.506494 4.295010 42 H 6.219138 6.998039 4.581585 5.354654 4.198519 43 H 6.846022 5.664849 6.588536 8.267689 9.343631 44 H 7.141381 8.294933 3.774568 4.628944 6.596030 45 H 7.947533 6.666754 7.464436 9.246999 11.185447 46 H 5.504989 4.936320 4.299047 5.911047 9.446113 47 H 9.679199 8.465209 8.829129 10.685879 13.288403 48 H 7.813005 7.194247 6.398739 7.991255 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138590 0.000000 43 H 10.425420 7.478764 0.000000 44 H 5.536362 4.164859 9.324058 0.000000 45 H 11.601789 9.278530 2.277345 10.372114 0.000000 46 H 8.396543 7.964907 4.766851 7.606908 4.292404 47 H 13.148097 11.227546 4.714396 11.628697 2.464816 48 H 10.444489 10.192817 6.321590 9.266709 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953760814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000151 -0.000003003 -0.000001613 2 9 -0.000000054 -0.000002257 -0.000001122 3 9 0.000000116 0.000001167 -0.000001364 4 8 0.000000052 0.000001407 0.000000497 5 7 -0.000000032 -0.000000901 0.000002464 6 7 0.000000264 -0.000000158 -0.000001197 7 7 -0.000000234 0.000000374 0.000003218 8 7 -0.000000466 -0.000001282 0.000003932 9 7 0.000000179 0.000002608 0.000001469 10 6 -0.000000098 -0.000000005 -0.000000292 11 6 0.000000038 -0.000000418 -0.000001728 12 6 -0.000000241 -0.000001347 0.000000985 13 6 0.000000035 0.000000315 -0.000000442 14 6 0.000000238 0.000001060 -0.000002741 15 6 -0.000000334 -0.000001045 -0.000001304 16 6 0.000000043 -0.000000851 -0.000001148 17 6 0.000000190 0.000001783 -0.000000121 18 6 0.000000232 -0.000001122 -0.000000652 19 6 0.000000188 -0.000000573 -0.000001098 20 6 0.000000172 0.000002104 -0.000000637 21 6 -0.000000351 -0.000001952 0.000002887 22 6 -0.000000151 -0.000002456 -0.000001224 23 6 0.000000034 0.000000873 -0.000001187 24 6 -0.000000100 -0.000000286 -0.000000433 25 6 -0.000000048 0.000000156 0.000003806 26 6 -0.000000268 -0.000001135 -0.000000326 27 6 0.000000050 0.000001146 0.000000468 28 6 0.000000213 -0.000000305 0.000000091 29 6 -0.000000075 0.000002020 0.000000571 30 6 -0.000000058 0.000001136 0.000000748 31 6 0.000000018 0.000001927 0.000001133 32 1 0.000000113 -0.000001327 -0.000002279 33 1 -0.000000204 -0.000001302 0.000001374 34 1 -0.000000082 -0.000002373 0.000000465 35 1 0.000000200 0.000001853 -0.000002246 36 1 0.000000266 0.000001441 -0.000002997 37 1 0.000000272 0.000000611 -0.000003846 38 1 0.000000012 0.000001398 0.000001442 39 1 0.000000077 0.000002697 -0.000000033 40 1 -0.000000025 -0.000001527 -0.000001617 41 1 0.000000170 0.000003239 -0.000000549 42 1 -0.000000205 -0.000002966 0.000002215 43 1 -0.000000165 -0.000003506 -0.000001073 44 1 -0.000000238 0.000000982 0.000004924 45 1 -0.000000050 -0.000002235 -0.000000820 46 1 0.000000074 0.000001827 0.000000244 47 1 -0.000000039 -0.000000934 0.000000041 48 1 0.000000118 0.000003144 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000062 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 DE= -3.18D-12 DEPred=-8.74D-12 R= 3.64D-01 Trust test= 3.64D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00289 0.00302 0.00388 0.00624 0.00782 Eigenvalues --- 0.00899 0.01160 0.01327 0.01515 0.01544 Eigenvalues --- 0.01776 0.01848 0.01946 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02339 0.02482 Eigenvalues --- 0.02515 0.02793 0.02883 0.03449 0.04059 Eigenvalues --- 0.04723 0.04909 0.05283 0.05549 0.05650 Eigenvalues --- 0.05687 0.05908 0.06112 0.06647 0.06772 Eigenvalues --- 0.07682 0.08308 0.08470 0.09308 0.12669 Eigenvalues --- 0.14731 0.15605 0.15957 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16013 0.16021 Eigenvalues --- 0.16069 0.16110 0.16267 0.16778 0.17392 Eigenvalues --- 0.17842 0.19939 0.21346 0.21983 0.22326 Eigenvalues --- 0.22664 0.23198 0.23501 0.24102 0.24174 Eigenvalues --- 0.24493 0.24882 0.24951 0.25039 0.25129 Eigenvalues --- 0.25882 0.25986 0.26294 0.26850 0.27965 Eigenvalues --- 0.28772 0.29085 0.29483 0.30368 0.31703 Eigenvalues --- 0.32741 0.33527 0.34152 0.34463 0.34557 Eigenvalues --- 0.34566 0.34586 0.34858 0.35207 0.35283 Eigenvalues --- 0.35470 0.35487 0.35568 0.35634 0.35640 Eigenvalues --- 0.35720 0.35936 0.36121 0.36186 0.36539 Eigenvalues --- 0.38136 0.40098 0.41737 0.42337 0.42936 Eigenvalues --- 0.43313 0.44094 0.44946 0.45893 0.46691 Eigenvalues --- 0.46774 0.46904 0.47568 0.47580 0.47984 Eigenvalues --- 0.48299 0.49721 0.50444 0.52171 0.52848 Eigenvalues --- 0.53267 0.53996 0.56650 0.57865 0.62086 Eigenvalues --- 0.64811 0.79848 1.31540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.92967375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88621139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 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0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00002 -0.00002 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02243 D11 1.05205 -0.00000 0.00000 -0.00001 -0.00001 1.05204 D12 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D13 1.96215 -0.00000 0.00000 -0.00003 -0.00003 1.96212 D14 -2.24656 -0.00000 0.00000 -0.00003 -0.00003 -2.24659 D15 -0.17485 -0.00000 0.00000 -0.00003 -0.00003 -0.17488 D16 -0.02135 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01894 0.00000 0.00000 0.00002 0.00002 -3.01892 D19 0.12766 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00000 -0.00000 -0.90656 D31 1.24125 -0.00000 0.00000 -0.00000 -0.00000 1.24125 D32 -2.99129 0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 -0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94359 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03430 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86289 0.00000 0.00000 -0.00000 -0.00000 1.86289 D64 -1.27582 0.00000 0.00000 -0.00001 -0.00001 -1.27583 D65 -2.26158 0.00000 0.00000 -0.00000 -0.00000 -2.26159 D66 0.88288 -0.00000 0.00000 -0.00001 -0.00001 0.88288 D67 -0.17225 0.00000 0.00000 -0.00000 -0.00000 -0.17225 D68 2.97222 -0.00000 0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00000 0.00004 0.00004 -2.95248 D90 0.18951 0.00000 0.00000 0.00004 0.00004 0.18955 D91 0.19915 0.00000 0.00000 0.00004 0.00004 0.19919 D92 -2.94201 0.00000 0.00000 0.00004 0.00004 -2.94197 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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=-2.015677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575279 2.611112 2 9 0 -3.549015 -0.892826 1.752686 3 9 0 -6.948404 -0.977032 -1.461326 4 8 0 -0.786723 0.285431 -1.240530 5 7 0 -2.176575 2.001764 0.771956 6 7 0 1.562167 -1.048762 0.241944 7 7 0 -1.970192 2.735664 -0.340502 8 7 0 -3.793257 3.475006 0.761695 9 7 0 8.674542 0.822540 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552359 0.278028 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777681 -2.496306 -0.923304 15 6 0 0.491060 -1.368092 0.895007 16 6 0 -3.933643 -0.747348 0.463659 17 6 0 -3.427256 -0.257161 -1.801620 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761807 -0.448902 -2.146726 21 6 0 -3.273814 2.445877 1.406116 22 6 0 2.401165 -1.189163 2.394514 23 6 0 -5.660469 -0.789923 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608049 -0.300687 26 6 0 5.147296 -0.667907 1.228102 27 6 0 4.015777 -0.122126 -0.835242 28 6 0 6.361368 -0.307430 0.665609 29 6 0 5.226185 0.239272 -1.407630 30 6 0 6.402986 0.149089 -0.656886 31 6 0 7.661389 0.522232 -1.245570 32 1 0 -1.530174 -1.985194 1.038824 33 1 0 -0.318856 1.128057 1.100284 34 1 0 -1.690831 0.404718 1.980781 35 1 0 -0.106672 -2.071761 -1.670556 36 1 0 -1.762968 -2.646165 -1.370743 37 1 0 -0.385889 -3.465411 -0.607123 38 1 0 -1.007179 1.226949 -1.351376 39 1 0 -2.700789 0.003009 -2.562544 40 1 0 -5.980663 -1.210162 0.947693 41 1 0 -5.109336 -0.338283 -3.166639 42 1 0 -3.641015 1.995451 2.317841 43 1 0 3.078623 -1.157036 3.234636 44 1 0 -3.084650 4.365029 -1.061747 45 1 0 5.127627 -1.037431 2.247898 46 1 0 3.095202 -0.057289 -1.403580 47 1 0 7.278742 -0.382216 1.238580 48 1 0 5.267627 0.592335 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969737 3.350235 6.052365 2.987907 0.000000 6 N 2.561670 5.332058 8.679637 3.081410 4.854360 7 N 5.886811 4.476612 6.310543 2.866059 1.348617 8 N 7.035491 4.485496 5.892149 4.818873 2.187283 9 N 9.349406 12.822060 15.728348 9.488533 11.195465 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347194 2.385509 3.818292 12 C 3.566914 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829038 14 C 3.956148 4.172812 6.377733 2.799781 5.006340 15 C 1.746748 4.157367 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244598 9.935619 4.328060 5.669022 19 C 6.519916 2.337805 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605202 21 C 5.809637 3.367905 5.782832 4.225859 1.342880 22 C 1.716806 5.992028 10.115679 5.054761 5.811231 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663005 25 C 7.005420 4.981725 6.184918 4.081597 2.085482 26 C 4.705203 8.715021 12.394940 6.497352 7.808604 27 C 4.970296 8.032274 11.015268 4.836773 6.740862 28 C 6.079880 9.986997 13.495268 7.421595 8.845347 29 C 6.288640 9.395391 12.235314 6.015407 7.915670 30 C 6.759823 10.292422 13.422924 7.214649 8.892855 31 C 8.194242 11.690384 14.688103 8.451432 10.151106 32 H 2.793712 2.403868 6.051806 3.302107 4.047824 33 H 3.273674 3.865685 7.412432 2.531468 2.079010 34 H 3.199756 2.277827 6.434237 3.347908 2.061010 35 H 4.393193 4.995818 6.931920 2.490732 5.181117 36 H 4.824827 4.002495 5.448206 3.092614 5.134731 37 H 3.899067 4.710865 7.070240 3.825008 5.915945 38 H 5.158964 4.537574 6.337805 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343316 3.922845 40 H 6.935430 2.581014 2.606577 5.831134 4.981811 41 H 8.315989 5.190556 2.588100 4.773247 5.439617 42 H 5.661331 2.944488 5.835802 4.871669 2.129410 43 H 2.453881 6.796438 11.073651 6.086767 6.607565 44 H 7.963897 5.981781 6.604988 4.685675 3.126034 45 H 4.432968 8.691965 12.632993 6.992756 8.047762 46 H 4.894651 7.403091 10.085796 3.900434 6.063356 47 H 6.784592 10.851974 14.493274 8.464247 9.762383 48 H 7.113973 9.871685 12.354613 6.178095 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902687 12.985827 0.000000 10 C 3.205334 2.970248 4.412356 10.351131 0.000000 11 C 2.485347 4.469582 5.834881 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410772 1.547609 13 C 4.643621 3.297736 4.153447 11.780603 1.531774 14 C 2.987989 5.397708 6.898513 10.049438 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508534 4.078381 4.235187 12.891532 2.562598 17 C 5.449508 3.635231 4.542423 12.150154 2.549900 18 C 1.380016 6.078979 7.825429 6.863330 4.397177 19 C 6.835043 4.972000 4.698908 14.184702 3.855128 20 C 6.786621 4.604022 4.979363 13.503171 3.841003 21 C 6.079022 2.198654 1.320684 12.456327 3.526879 22 C 2.314560 6.480227 7.924104 7.766403 4.755467 23 C 7.359869 5.167328 5.032508 14.436649 4.321898 24 C 2.458056 6.843444 8.752883 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049970 4.072484 26 C 3.737741 8.043845 9.864824 4.831550 6.804799 27 C 2.835346 6.651583 8.744746 4.834892 5.564808 28 C 4.874566 8.926790 10.836626 3.508616 7.905925 29 C 4.219615 7.691461 9.824779 3.511104 6.863623 30 C 5.067176 8.769298 10.818386 2.596150 7.931468 31 C 6.471570 9.924000 11.998203 1.157623 9.260206 32 H 3.327837 4.937879 5.917104 10.937141 2.141791 33 H 3.002255 2.717936 4.206456 9.429670 2.157012 34 H 3.964613 3.301471 3.915742 11.013553 2.200144 35 H 2.736642 5.324762 7.090373 9.246025 2.805021 36 H 4.026038 5.483468 6.792503 11.004285 2.764259 37 H 3.218079 6.405812 7.851955 10.085263 3.493645 38 H 3.784055 2.055598 4.157050 9.697106 1.936053 39 H 5.210007 3.597033 4.929383 11.436023 2.718803 40 H 7.577495 5.771731 5.173988 15.033768 4.716348 41 H 7.525435 5.224024 5.630723 13.908294 4.716928 42 H 6.375711 3.225888 2.152638 13.013020 3.915703 43 H 3.356719 7.309258 8.648351 7.730724 5.766030 44 H 7.252700 2.101676 2.149233 12.298732 4.911053 45 H 4.091024 8.444826 10.107079 5.636526 7.095206 46 H 2.457838 5.881236 8.038432 5.657044 4.774003 47 H 5.840958 9.887237 11.734340 3.484613 8.890315 48 H 4.855246 7.832885 10.030397 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397531 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798987 2.529501 3.432446 6.006833 5.383481 22 C 3.914182 4.486464 6.153448 4.777197 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471374 4.013398 6.513569 6.174338 26 C 6.157034 6.686679 8.308600 6.563303 4.720354 27 C 5.212390 5.775202 7.007563 5.349929 4.119445 28 C 7.349311 7.819757 9.410527 7.634255 5.969769 29 C 6.575059 7.053781 8.279944 6.615465 5.505194 30 C 7.528947 7.979809 9.398253 7.657094 6.297704 31 C 8.912520 9.315685 10.705813 8.968463 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898702 4.205175 3.013704 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901273 40 H 5.164356 5.043937 3.425743 5.676779 6.473865 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941539 2.862908 3.749454 6.235349 5.514701 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458262 4.454275 4.801492 7.240110 7.034434 45 H 6.335088 6.866039 8.578384 6.859847 4.841219 46 H 4.560332 5.158805 6.151009 4.602032 3.712582 47 H 8.289511 8.732511 10.400808 8.605177 6.867504 48 H 7.044919 7.487021 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394155 4.197562 6.839893 4.125321 4.818356 22 C 6.637259 7.242007 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527227 4.172307 7.361973 5.128006 4.806484 26 C 9.113405 9.103344 2.508848 10.476018 10.470327 27 C 8.079068 7.506722 2.481873 9.378412 8.881034 28 C 10.306385 10.094896 3.779219 11.661056 11.474069 29 C 9.400936 8.676620 3.761310 10.682300 10.038916 30 C 10.435762 9.905005 4.267204 11.755366 11.279620 31 C 11.788896 11.129901 5.705714 13.093352 12.493637 32 H 2.764008 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472362 3.626684 5.449166 5.724481 34 H 2.942639 4.214239 4.642642 4.232653 5.214967 35 H 4.577625 3.786322 4.055879 5.598621 4.952847 36 H 3.417947 2.943272 5.331434 4.193478 3.797782 37 H 4.595758 4.579258 4.296013 5.552199 5.533386 38 H 3.969432 2.874383 4.901450 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323638 4.699990 7.061401 3.989010 5.211851 43 H 7.551029 8.276480 2.211949 8.896373 9.535872 44 H 5.402226 4.693552 8.106449 5.875230 5.211906 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305302 6.537649 2.666694 8.560533 7.901786 47 H 11.245061 11.129998 4.657203 12.608260 12.507580 48 H 9.738724 8.758994 4.631820 10.965084 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763840 8.815015 0.000000 24 C 7.894100 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228539 8.128337 0.000000 26 C 8.980113 3.028772 11.066724 1.400548 9.295078 27 C 8.047140 3.765217 9.704330 1.400289 7.931191 28 C 10.048173 4.410189 12.167559 2.421230 10.159194 29 C 9.221510 4.947470 10.938257 2.420434 8.923975 30 C 10.157346 5.207353 12.109942 2.792413 9.990679 31 C 11.415362 6.621860 13.386673 4.230940 11.103759 32 H 4.775936 4.234028 4.824288 5.696455 5.927204 33 H 3.249916 3.800402 6.104908 4.647119 3.886485 34 H 2.646206 4.410903 5.194183 5.927463 4.133393 35 H 6.317100 4.857265 5.723635 4.842777 6.503507 36 H 5.993537 5.800002 4.322661 6.365260 6.457582 37 H 6.880157 4.686022 5.939095 5.334316 7.534548 38 H 3.771893 5.611247 5.075620 5.596461 3.255605 39 H 4.695340 7.212741 3.374476 7.350503 4.263928 40 H 4.572068 8.505809 2.162048 9.972981 5.820626 41 H 5.659574 9.383925 2.139944 9.782490 5.328585 42 H 1.081186 6.830489 4.884074 8.231096 3.149098 43 H 7.528474 1.079716 9.783716 2.942529 8.467951 44 H 3.131976 8.537502 5.763328 8.743888 1.080287 45 H 9.133796 2.734613 11.312909 2.160692 9.671328 46 H 7.397607 4.023474 8.789962 2.144554 7.166124 47 H 10.926235 5.077214 13.163929 3.406425 11.098900 48 H 9.545820 5.889416 11.089653 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755053 4.908998 6.846529 6.150370 7.016351 34 H 6.962545 6.385368 8.189917 7.704143 8.516602 35 H 6.162565 4.636099 7.099723 5.818021 6.952363 36 H 7.643249 6.328620 8.696048 7.561440 8.660592 37 H 6.466082 5.532112 7.557656 6.772065 7.691288 38 H 6.936984 5.226517 7.792178 6.311378 7.520282 39 H 8.741371 6.936245 9.624970 8.014148 9.302236 40 H 11.144691 10.212321 12.378216 11.543044 12.560932 41 H 11.163373 9.420713 12.093971 10.500032 11.792792 42 H 9.247455 8.547077 10.396192 9.777041 10.636730 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916591 8.402495 10.679087 9.285014 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341167 0.000000 34 H 9.893794 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509400 4.736685 4.532748 1.778523 37 H 9.003754 2.491901 4.900987 4.835081 1.775137 38 H 8.697809 4.037876 2.548373 3.499531 3.434280 39 H 10.458429 4.277048 4.511723 4.671530 3.439442 40 H 13.925415 4.518388 6.127529 4.698699 6.488556 41 H 12.943044 5.762693 6.580690 6.223677 5.501805 42 H 11.942052 4.683702 3.643015 2.539145 6.703813 43 H 6.625249 5.171890 4.617356 5.172902 5.919775 44 H 11.413948 6.866886 4.775142 5.184956 7.118376 45 H 4.588771 6.832747 5.972481 6.974418 6.619819 46 H 4.605526 5.574609 4.396609 5.879921 3.792278 47 H 2.671225 8.955805 7.747486 9.034565 8.115539 48 H 2.672553 8.056061 6.631181 8.241823 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052543 4.605689 2.415217 0.000000 40 H 5.022569 6.229373 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219108 6.998019 4.581576 5.354625 4.198478 43 H 6.846023 5.664852 6.588525 8.267685 9.343640 44 H 7.141369 8.294924 3.774562 4.628926 6.596021 45 H 7.947508 6.666715 7.464451 9.246997 11.185458 46 H 5.505014 4.936358 4.299014 5.911036 9.446107 47 H 9.679181 8.465180 8.829143 10.685878 13.288414 48 H 7.813023 7.194274 6.398718 7.991245 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138550 0.000000 43 H 10.425419 7.478785 0.000000 44 H 5.536340 4.164860 9.324057 0.000000 45 H 11.601785 9.278596 2.277361 10.372165 0.000000 46 H 8.396534 7.964882 4.766841 7.606860 4.292403 47 H 13.148093 11.227609 4.714402 11.628746 2.464818 48 H 10.444479 10.192805 6.321581 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959738534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2842 2644. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000183 -0.000002979 -0.000001569 2 9 0.000000015 -0.000002299 -0.000000984 3 9 0.000000279 0.000001180 -0.000001336 4 8 0.000000063 0.000001217 0.000000385 5 7 -0.000000248 -0.000001272 0.000002258 6 7 -0.000000220 -0.000000223 -0.000000779 7 7 -0.000000181 0.000000167 0.000002831 8 7 -0.000000021 -0.000001140 0.000003908 9 7 -0.000000105 0.000002540 0.000001607 10 6 0.000000225 0.000000080 -0.000000179 11 6 0.000000160 -0.000000402 -0.000001654 12 6 0.000000000 -0.000001366 0.000000964 13 6 0.000000243 0.000000389 -0.000000426 14 6 0.000000235 0.000000965 -0.000002783 15 6 0.000000443 -0.000000905 -0.000001661 16 6 -0.000000183 -0.000000870 -0.000000728 17 6 -0.000000136 0.000001808 -0.000000752 18 6 -0.000000230 -0.000001020 -0.000001096 19 6 -0.000000124 -0.000000591 -0.000001448 20 6 0.000000083 0.000002077 -0.000000570 21 6 -0.000000466 -0.000001535 0.000002676 22 6 -0.000000009 -0.000002674 -0.000000984 23 6 0.000000141 0.000000907 -0.000001059 24 6 0.000000112 -0.000000320 -0.000000189 25 6 -0.000000435 0.000000114 0.000004403 26 6 0.000000115 -0.000000994 -0.000000373 27 6 -0.000000001 0.000001220 0.000000031 28 6 -0.000000188 -0.000000355 0.000000263 29 6 0.000000044 0.000001909 0.000000640 30 6 -0.000000048 0.000001181 0.000000668 31 6 0.000000286 0.000001999 0.000000996 32 1 0.000000004 -0.000001319 -0.000002183 33 1 -0.000000088 -0.000001291 0.000001420 34 1 -0.000000212 -0.000002445 0.000000556 35 1 0.000000233 0.000001895 -0.000002250 36 1 0.000000213 0.000001408 -0.000003014 37 1 0.000000259 0.000000675 -0.000003870 38 1 -0.000000090 0.000001523 0.000001505 39 1 0.000000194 0.000002743 -0.000000011 40 1 0.000000082 -0.000001519 -0.000001569 41 1 0.000000228 0.000003242 -0.000000496 42 1 -0.000000273 -0.000002946 0.000002227 43 1 -0.000000031 -0.000003513 -0.000000947 44 1 -0.000000242 0.000000937 0.000004980 45 1 -0.000000062 -0.000002181 -0.000000759 46 1 0.000000076 0.000001755 0.000000205 47 1 -0.000000036 -0.000000877 0.000000113 48 1 0.000000080 0.000003106 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000104 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= 5.46D-12 DEPred=-2.02D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00106 0.00339 0.00447 0.00663 0.00783 Eigenvalues --- 0.00924 0.01152 0.01379 0.01517 0.01550 Eigenvalues --- 0.01779 0.01852 0.01947 0.02099 0.02122 Eigenvalues --- 0.02150 0.02158 0.02185 0.02192 0.02200 Eigenvalues --- 0.02210 0.02215 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02290 0.02343 0.02494 Eigenvalues --- 0.02518 0.02797 0.02887 0.03452 0.04064 Eigenvalues --- 0.04725 0.04904 0.05292 0.05551 0.05650 Eigenvalues --- 0.05696 0.05913 0.06157 0.06755 0.06840 Eigenvalues --- 0.07716 0.08455 0.08499 0.09340 0.12681 Eigenvalues --- 0.14777 0.15673 0.15950 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16013 0.16022 Eigenvalues --- 0.16069 0.16110 0.16283 0.16778 0.17469 Eigenvalues --- 0.17813 0.20044 0.21368 0.21993 0.22329 Eigenvalues --- 0.22666 0.23261 0.23531 0.24091 0.24194 Eigenvalues --- 0.24457 0.24863 0.24951 0.25029 0.25132 Eigenvalues --- 0.25946 0.26049 0.26238 0.26839 0.27973 Eigenvalues --- 0.28938 0.29109 0.29484 0.30502 0.31717 Eigenvalues --- 0.32839 0.33559 0.34192 0.34461 0.34556 Eigenvalues --- 0.34562 0.34584 0.34847 0.35185 0.35288 Eigenvalues --- 0.35472 0.35488 0.35567 0.35636 0.35663 Eigenvalues --- 0.35735 0.35938 0.36104 0.36210 0.36541 Eigenvalues --- 0.38206 0.40168 0.41735 0.42361 0.42941 Eigenvalues --- 0.43306 0.44136 0.45100 0.45905 0.46694 Eigenvalues --- 0.46814 0.46967 0.47557 0.47578 0.47932 Eigenvalues --- 0.48309 0.49750 0.50741 0.52354 0.52872 Eigenvalues --- 0.53321 0.54053 0.56815 0.58554 0.62203 Eigenvalues --- 0.64827 0.81197 1.31671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.86104432D-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: 0.34967 0.65033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A45 2.00281 0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 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3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-4.618664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575291 2.611106 2 9 0 -3.549013 -0.892828 1.752684 3 9 0 -6.948407 -0.977030 -1.461324 4 8 0 -0.786726 0.285429 -1.240536 5 7 0 -2.176573 2.001760 0.771956 6 7 0 1.562166 -1.048764 0.241941 7 7 0 -1.970196 2.735659 -0.340504 8 7 0 -3.793238 3.475020 0.761718 9 7 0 8.674541 0.822546 -1.718243 10 6 0 -1.503634 -0.190090 -0.129152 11 6 0 -0.871357 -1.552363 0.278020 12 6 0 -1.367115 0.826945 1.029337 13 6 0 -2.977650 -0.400925 -0.488536 14 6 0 -0.777682 -2.496307 -0.923313 15 6 0 0.491059 -1.368097 0.895001 16 6 0 -3.933643 -0.747348 0.463657 17 6 0 -3.427260 -0.257161 -1.801622 18 6 0 2.658342 -0.942792 1.073573 19 6 0 -5.271763 -0.946247 0.173249 20 6 0 -4.761811 -0.448901 -2.146727 21 6 0 -3.273797 2.445885 1.406132 22 6 0 2.401162 -1.189172 2.394511 23 6 0 -5.660472 -0.789922 -1.148809 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963030 3.608055 -0.300675 26 6 0 5.147289 -0.667878 1.228113 27 6 0 4.015780 -0.122153 -0.835251 28 6 0 6.361362 -0.307400 0.665622 29 6 0 5.226188 0.239247 -1.407637 30 6 0 6.402985 0.149092 -0.656883 31 6 0 7.661387 0.522237 -1.245565 32 1 0 -1.530176 -1.985198 1.038816 33 1 0 -0.318854 1.128051 1.100280 34 1 0 -1.690829 0.404711 1.980777 35 1 0 -0.106672 -2.071760 -1.670564 36 1 0 -1.762969 -2.646165 -1.370754 37 1 0 -0.385890 -3.465412 -0.607134 38 1 0 -1.007183 1.226947 -1.351381 39 1 0 -2.700793 0.003009 -2.562547 40 1 0 -5.980663 -1.210162 0.947694 41 1 0 -5.109341 -0.338281 -3.166639 42 1 0 -3.640992 1.995463 2.317861 43 1 0 3.078619 -1.157050 3.234634 44 1 0 -3.084646 4.365036 -1.061733 45 1 0 5.127617 -1.037378 2.247918 46 1 0 3.095209 -0.057337 -1.403598 47 1 0 7.278732 -0.382162 1.238601 48 1 0 5.267633 0.592288 -2.431979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969737 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332055 8.679638 3.081412 4.854356 7 N 5.886814 4.476608 6.310537 2.866058 1.348616 8 N 7.035487 4.485505 5.892178 4.818882 2.187283 9 N 9.349407 12.822056 15.728350 9.488534 11.195459 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566914 2.870807 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172815 6.377735 2.799780 5.006340 15 C 1.746747 4.157365 7.813504 2.987876 4.299690 16 C 5.211776 1.353031 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244594 9.935618 4.328062 5.669018 19 C 6.519912 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605204 21 C 5.809632 3.367914 5.782854 4.225866 1.342880 22 C 1.716806 5.992023 10.115676 5.054764 5.811229 23 C 7.466646 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622742 11.090074 5.126008 6.662999 25 C 7.005420 4.981727 6.184928 4.081603 2.085482 26 C 4.705203 8.715013 12.394939 6.497350 7.808585 27 C 4.970298 8.032275 11.015270 4.836780 6.740872 28 C 6.079881 9.986989 13.495268 7.421592 8.845329 29 C 6.288641 9.395392 12.235317 6.015413 7.915678 30 C 6.759824 10.292418 13.422926 7.214650 8.892849 31 C 8.194243 11.690380 14.688106 8.451433 10.151100 32 H 2.793711 2.403868 6.051804 3.302107 4.047824 33 H 3.273676 3.865684 7.412433 2.531469 2.079010 34 H 3.199754 2.277825 6.434236 3.347908 2.061009 35 H 4.393192 4.995820 6.931923 2.490731 5.181116 36 H 4.824827 4.002500 5.448209 3.092612 5.134732 37 H 3.899066 4.710868 7.070242 3.825007 5.915945 38 H 5.158968 4.537572 6.337803 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935425 2.581013 2.606578 5.831134 4.981810 41 H 8.315987 5.190557 2.588100 4.773248 5.439619 42 H 5.661324 2.944505 5.835832 4.871677 2.129410 43 H 2.453881 6.796433 11.073648 6.086771 6.607564 44 H 7.963898 5.981782 6.604997 4.685680 3.126034 45 H 4.432967 8.691954 12.632991 6.992752 8.047733 46 H 4.894653 7.403097 10.085801 3.900447 6.063381 47 H 6.784591 10.851964 14.493272 8.464242 9.762358 48 H 7.113975 9.871688 12.354617 6.178103 8.226057 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902687 12.985813 0.000000 10 C 3.205333 2.970245 4.412366 10.351130 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410767 1.547609 13 C 4.643621 3.297732 4.153465 11.780603 1.531774 14 C 2.987991 5.397706 6.898526 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078375 4.235204 12.891531 2.562598 17 C 5.449509 3.635227 4.542448 12.150157 2.549900 18 C 1.380016 6.078979 7.825421 6.863330 4.397176 19 C 6.835043 4.971993 4.698930 14.184702 3.855128 20 C 6.786623 4.604017 4.979391 13.503175 3.841003 21 C 6.079017 2.198654 1.320684 12.456313 3.526888 22 C 2.314559 6.480229 7.924096 7.766404 4.755467 23 C 7.359869 5.167322 5.032535 14.436651 4.321898 24 C 2.458056 6.843443 8.752872 5.388561 5.513376 25 C 6.515964 1.322263 1.354851 12.049964 4.072488 26 C 3.737743 8.043831 9.864794 4.831551 6.804795 27 C 2.835344 6.651599 8.744754 4.834892 5.564811 28 C 4.874567 8.926777 10.836597 3.508616 7.905921 29 C 4.219614 7.691476 9.824784 3.511104 6.863626 30 C 5.067176 8.769298 10.818373 2.596150 7.931467 31 C 6.471570 9.924000 11.998190 1.157623 9.260205 32 H 3.327837 4.937877 5.917113 10.937141 2.141790 33 H 3.002249 2.717939 4.206452 9.429663 2.157012 34 H 3.964608 3.301471 3.915741 11.013547 2.200144 35 H 2.736644 5.324760 7.090384 9.246026 2.805020 36 H 4.026040 5.483465 6.792520 11.004286 2.764260 37 H 3.218080 6.405810 7.851967 10.085265 3.493645 38 H 3.784057 2.055597 4.157057 9.697108 1.936053 39 H 5.210009 3.597030 4.929405 11.436027 2.718803 40 H 7.577493 5.771724 5.174007 15.033766 4.716347 41 H 7.525437 5.224020 5.630753 13.908299 4.716928 42 H 6.375705 3.225888 2.152638 13.013002 3.915714 43 H 3.356720 7.309263 8.648341 7.730727 5.766030 44 H 7.252700 2.101676 2.149233 12.298729 4.911057 45 H 4.091028 8.444802 10.107036 5.636525 7.095199 46 H 2.457833 5.881269 8.038460 5.657044 4.774012 47 H 5.840960 9.887216 11.734300 3.484614 8.890309 48 H 4.855243 7.832910 10.030415 3.488475 7.194803 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488806 17 C 3.540494 3.665216 1.395354 3.578472 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878719 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798994 2.529502 3.432462 6.006844 5.383480 22 C 3.914182 4.486462 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536392 7.009761 5.305170 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174339 26 C 6.157037 6.686664 8.308597 6.563313 4.720356 27 C 5.212388 5.775208 7.007566 5.349920 4.119443 28 C 7.349312 7.819743 9.410524 7.634263 5.969770 29 C 6.575057 7.053785 8.279947 6.615458 5.505193 30 C 7.528947 7.979804 9.398253 7.657095 6.297704 31 C 8.912520 9.315679 10.705813 8.968464 7.718096 32 H 1.095536 2.816883 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043937 3.425743 5.676782 6.473863 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941548 2.862909 3.749475 6.235363 5.514700 43 H 4.949762 5.344541 7.149273 5.826937 3.494838 44 H 6.458266 4.454276 4.801498 7.240115 7.034436 45 H 6.335093 6.866017 8.578380 6.859865 4.841222 46 H 4.560327 5.158823 6.151016 4.602014 3.712579 47 H 8.289514 8.732491 10.400804 8.605190 6.867506 48 H 7.044915 7.487032 8.529251 6.954231 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394171 4.197582 6.839884 4.125340 4.818378 22 C 6.637256 7.242008 1.368109 7.991670 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742090 1.474970 9.246084 9.113564 25 C 4.527232 4.172319 7.361969 5.128013 4.806496 26 C 9.113399 9.103344 2.508848 10.476014 10.470327 27 C 8.079070 7.506726 2.481873 9.378414 8.881038 28 C 10.306380 10.094896 3.779219 11.661052 11.474070 29 C 9.400938 8.676624 3.761310 10.682302 10.038920 30 C 10.435761 9.905008 4.267205 11.755365 11.279623 31 C 11.788894 11.129904 5.705714 13.093351 12.493640 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472364 3.626679 5.449166 5.724482 34 H 2.942637 4.214239 4.642636 4.232651 5.214966 35 H 4.577628 3.786324 4.055880 5.598624 4.952850 36 H 3.417952 2.943272 5.331435 4.193483 3.797783 37 H 4.595761 4.579258 4.296015 5.552202 5.533387 38 H 3.969430 2.874381 4.901453 5.023337 4.187872 39 H 3.352741 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323662 4.700014 7.061389 3.989039 5.211879 43 H 7.551026 8.276481 2.211950 8.896370 9.535872 44 H 5.402229 4.693562 8.106447 5.875235 5.211917 45 H 9.239813 9.497022 2.735937 10.604700 10.837896 46 H 7.305307 6.537656 2.666694 8.560538 7.901792 47 H 11.245055 11.129997 4.657203 12.608254 12.507580 48 H 9.738728 8.759000 4.631821 10.965088 10.087377 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763862 8.815013 0.000000 24 C 7.894088 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228548 8.128332 0.000000 26 C 8.980084 3.028770 11.066723 1.400548 9.295056 27 C 8.047146 3.765220 9.704333 1.400289 7.931205 28 C 10.048145 4.410188 12.167558 2.421230 10.159173 29 C 9.221513 4.947473 10.938261 2.420435 8.923987 30 C 10.157332 5.207354 12.109943 2.792413 9.990673 31 C 11.415349 6.621861 13.386674 4.230940 11.103753 32 H 4.775943 4.234027 4.824285 5.696455 5.927207 33 H 3.249912 3.800400 6.104908 4.647112 3.886485 34 H 2.646204 4.410899 5.194182 5.927456 4.133392 35 H 6.317109 4.857266 5.723638 4.842779 6.503513 36 H 5.993552 5.800002 4.322664 6.365261 6.457590 37 H 6.880166 4.686022 5.939097 5.334318 7.534554 38 H 3.771899 5.611252 5.075618 5.596464 3.255610 39 H 4.695358 7.212743 3.374477 7.350506 4.263940 40 H 4.572085 8.505804 2.162048 9.972979 5.820631 41 H 5.659596 9.383925 2.139944 9.782493 5.328599 42 H 1.081186 6.830476 4.884103 8.231081 3.149098 43 H 7.528463 1.079716 9.783714 2.942530 8.467949 44 H 3.131976 8.537502 5.763336 8.743885 1.080287 45 H 9.133755 2.734609 11.312906 2.160692 9.671295 46 H 7.397630 4.023478 8.789968 2.144554 7.166156 47 H 10.926197 5.077212 13.163927 3.406425 11.098869 48 H 9.545834 5.889419 11.089657 3.405707 9.021149 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755034 4.909006 6.846512 6.150375 7.016345 34 H 6.962529 6.385373 8.189903 7.704146 8.516596 35 H 6.162575 4.636090 7.099732 5.818014 6.952364 36 H 7.643258 6.328613 8.696056 7.561434 8.660593 37 H 6.466097 5.532099 7.557669 6.772055 7.691290 38 H 6.936979 5.226530 7.792173 6.311389 7.520285 39 H 8.741372 6.936251 9.624971 8.014154 9.302240 40 H 11.144686 10.212322 12.378211 11.543045 12.560930 41 H 11.163375 9.420717 12.093974 10.500038 11.792797 42 H 9.247423 8.547080 10.396161 9.777041 10.636713 43 H 2.923151 4.302702 4.254190 5.302111 5.282170 44 H 9.916571 8.402512 10.679067 9.285029 10.390055 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339919 3.341168 0.000000 34 H 9.893788 2.573863 1.783483 0.000000 35 H 8.200744 3.061796 4.238088 4.687725 0.000000 36 H 9.943487 2.509401 4.736684 4.532748 1.778523 37 H 9.003755 2.491902 4.900986 4.835081 1.775137 38 H 8.697811 4.037876 2.548376 3.499531 3.434279 39 H 10.458433 4.277046 4.511724 4.671530 3.439442 40 H 13.925413 4.518386 6.127528 4.698697 6.488559 41 H 12.943049 5.762691 6.580691 6.223677 5.501807 42 H 11.942034 4.683713 3.643009 2.539144 6.703824 43 H 6.625252 5.171889 4.617355 5.172899 5.919776 44 H 11.413945 6.866888 4.775142 5.184956 7.118381 45 H 4.588770 6.832752 5.972453 6.974395 6.619836 46 H 4.605526 5.574604 4.396632 5.879935 3.792257 47 H 2.671226 8.955808 7.747463 9.034545 8.115552 48 H 2.672554 8.056057 6.631194 8.241832 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052541 4.605688 2.415215 0.000000 40 H 5.022574 6.229376 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506494 4.295010 42 H 6.219128 6.998031 4.581583 5.354646 4.198505 43 H 6.846023 5.664851 6.588531 8.267687 9.343634 44 H 7.141376 8.294930 3.774566 4.628938 6.596024 45 H 7.947525 6.666741 7.464441 9.246998 11.185451 46 H 5.504997 4.936332 4.299038 5.911044 9.446111 47 H 9.679194 8.465199 8.829135 10.685878 13.288407 48 H 7.813011 7.194255 6.398734 7.991252 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138578 0.000000 43 H 10.425419 7.478769 0.000000 44 H 5.536353 4.164859 9.324057 0.000000 45 H 11.601787 9.278552 2.277350 10.372132 0.000000 46 H 8.396540 7.964901 4.766848 7.606896 4.292403 47 H 13.148095 11.227568 4.714398 11.628716 2.464817 48 H 10.444486 10.192815 6.321587 9.266702 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955803057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000002967 -0.000001622 2 9 -0.000000062 -0.000002270 -0.000001126 3 9 0.000000100 0.000001162 -0.000001379 4 8 0.000000045 0.000001359 0.000000434 5 7 -0.000000093 -0.000001023 0.000002372 6 7 0.000000204 -0.000000161 -0.000001080 7 7 -0.000000222 0.000000292 0.000003213 8 7 -0.000000380 -0.000001212 0.000003844 9 7 0.000000100 0.000002587 0.000001502 10 6 -0.000000065 0.000000015 -0.000000204 11 6 0.000000060 -0.000000407 -0.000001727 12 6 -0.000000169 -0.000001291 0.000000997 13 6 -0.000000004 0.000000306 -0.000000470 14 6 0.000000224 0.000001004 -0.000002753 15 6 -0.000000164 -0.000001050 -0.000001349 16 6 0.000000056 -0.000000822 -0.000001044 17 6 0.000000180 0.000001792 -0.000000217 18 6 0.000000135 -0.000001082 -0.000000683 19 6 0.000000139 -0.000000586 -0.000001156 20 6 0.000000161 0.000002110 -0.000000671 21 6 -0.000000273 -0.000001889 0.000002771 22 6 -0.000000085 -0.000002536 -0.000001218 23 6 0.000000079 0.000000878 -0.000001100 24 6 -0.000000067 -0.000000290 -0.000000391 25 6 -0.000000183 0.000000155 0.000004014 26 6 -0.000000186 -0.000001102 -0.000000373 27 6 0.000000068 0.000001179 0.000000366 28 6 0.000000085 -0.000000334 0.000000128 29 6 -0.000000042 0.000001987 0.000000633 30 6 -0.000000021 0.000001169 0.000000673 31 6 0.000000013 0.000001928 0.000001139 32 1 0.000000098 -0.000001320 -0.000002249 33 1 -0.000000163 -0.000001308 0.000001391 34 1 -0.000000117 -0.000002394 0.000000478 35 1 0.000000226 0.000001877 -0.000002258 36 1 0.000000260 0.000001431 -0.000002997 37 1 0.000000272 0.000000633 -0.000003857 38 1 -0.000000011 0.000001434 0.000001460 39 1 0.000000111 0.000002716 -0.000000033 40 1 0.000000003 -0.000001528 -0.000001599 41 1 0.000000172 0.000003243 -0.000000555 42 1 -0.000000257 -0.000002955 0.000002219 43 1 -0.000000146 -0.000003507 -0.000001064 44 1 -0.000000250 0.000000974 0.000004949 45 1 -0.000000040 -0.000002239 -0.000000806 46 1 0.000000085 0.000001825 0.000000231 47 1 -0.000000034 -0.000000936 0.000000060 48 1 0.000000107 0.000003150 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 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= 5.96D-11 DEPred=-4.62D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00293 0.00318 0.00399 0.00617 0.00772 Eigenvalues --- 0.00880 0.01160 0.01270 0.01514 0.01554 Eigenvalues --- 0.01776 0.01845 0.01946 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02187 0.02191 0.02200 Eigenvalues --- 0.02209 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02338 0.02479 Eigenvalues --- 0.02515 0.02790 0.02879 0.03428 0.04061 Eigenvalues --- 0.04725 0.04908 0.05279 0.05542 0.05651 Eigenvalues --- 0.05691 0.05910 0.06119 0.06669 0.06748 Eigenvalues --- 0.07768 0.08066 0.08533 0.09313 0.12682 Eigenvalues --- 0.14764 0.15563 0.15956 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16013 0.16021 Eigenvalues --- 0.16071 0.16109 0.16274 0.16786 0.17407 Eigenvalues --- 0.17855 0.19945 0.21403 0.21984 0.22321 Eigenvalues --- 0.22668 0.23181 0.23489 0.24096 0.24154 Eigenvalues --- 0.24528 0.24872 0.24953 0.25038 0.25118 Eigenvalues --- 0.25835 0.25965 0.26312 0.26916 0.27928 Eigenvalues --- 0.28767 0.29083 0.29479 0.30372 0.31707 Eigenvalues --- 0.32847 0.33562 0.34152 0.34461 0.34549 Eigenvalues --- 0.34579 0.34588 0.34902 0.35265 0.35319 Eigenvalues --- 0.35471 0.35488 0.35565 0.35638 0.35655 Eigenvalues --- 0.35720 0.35937 0.36166 0.36214 0.36554 Eigenvalues --- 0.38279 0.40121 0.41938 0.42369 0.42942 Eigenvalues --- 0.43403 0.44078 0.44913 0.45908 0.46698 Eigenvalues --- 0.46744 0.46910 0.47574 0.47590 0.48118 Eigenvalues --- 0.48332 0.49724 0.50390 0.52159 0.52853 Eigenvalues --- 0.53269 0.54044 0.56670 0.57959 0.62216 Eigenvalues --- 0.64780 0.80482 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.48727951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93219974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 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-3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.458336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575279 2.611112 2 9 0 -3.549015 -0.892826 1.752686 3 9 0 -6.948404 -0.977031 -1.461327 4 8 0 -0.786723 0.285430 -1.240530 5 7 0 -2.176575 2.001763 0.771956 6 7 0 1.562167 -1.048762 0.241944 7 7 0 -1.970192 2.735664 -0.340501 8 7 0 -3.793257 3.475005 0.761695 9 7 0 8.674542 0.822541 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552360 0.278028 12 6 0 -1.367117 0.826950 1.029340 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777681 -2.496306 -0.923304 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427256 -0.257161 -1.801620 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271762 -0.946247 0.173248 20 6 0 -4.761807 -0.448901 -2.146726 21 6 0 -3.273814 2.445876 1.406116 22 6 0 2.401166 -1.189162 2.394514 23 6 0 -5.660469 -0.789923 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608049 -0.300686 26 6 0 5.147296 -0.667906 1.228102 27 6 0 4.015778 -0.122126 -0.835242 28 6 0 6.361368 -0.307430 0.665610 29 6 0 5.226185 0.239272 -1.407630 30 6 0 6.402986 0.149089 -0.656886 31 6 0 7.661389 0.522232 -1.245570 32 1 0 -1.530174 -1.985194 1.038824 33 1 0 -0.318856 1.128056 1.100285 34 1 0 -1.690831 0.404717 1.980782 35 1 0 -0.106671 -2.071762 -1.670556 36 1 0 -1.762968 -2.646165 -1.370743 37 1 0 -0.385889 -3.465411 -0.607123 38 1 0 -1.007179 1.226948 -1.351376 39 1 0 -2.700789 0.003010 -2.562544 40 1 0 -5.980664 -1.210162 0.947692 41 1 0 -5.109336 -0.338282 -3.166639 42 1 0 -3.641015 1.995450 2.317841 43 1 0 3.078623 -1.157036 3.234636 44 1 0 -3.084650 4.365029 -1.061746 45 1 0 5.127627 -1.037430 2.247898 46 1 0 3.095202 -0.057290 -1.403581 47 1 0 7.278742 -0.382215 1.238580 48 1 0 5.267627 0.592334 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678975 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969737 3.350234 6.052365 2.987907 0.000000 6 N 2.561670 5.332058 8.679637 3.081410 4.854360 7 N 5.886811 4.476612 6.310543 2.866059 1.348617 8 N 7.035490 4.485495 5.892148 4.818873 2.187283 9 N 9.349406 12.822060 15.728348 9.488532 11.195465 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347194 2.385509 3.818292 12 C 3.566913 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172812 6.377734 2.799781 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244598 9.935619 4.328059 5.669022 19 C 6.519916 2.337805 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605202 21 C 5.809636 3.367904 5.782831 4.225859 1.342880 22 C 1.716806 5.992029 10.115679 5.054760 5.811231 23 C 7.466649 3.589917 1.338451 4.991813 4.860080 24 C 3.983416 7.622747 11.090074 5.126006 6.663005 25 C 7.005419 4.981725 6.184917 4.081597 2.085482 26 C 4.705202 8.715021 12.394940 6.497351 7.808603 27 C 4.970297 8.032275 11.015268 4.836773 6.740862 28 C 6.079880 9.986997 13.495268 7.421594 8.845346 29 C 6.288640 9.395392 12.235314 6.015407 7.915670 30 C 6.759823 10.292422 13.422924 7.214648 8.892855 31 C 8.194242 11.690384 14.688103 8.451431 10.151106 32 H 2.793712 2.403868 6.051806 3.302107 4.047824 33 H 3.273674 3.865685 7.412432 2.531468 2.079010 34 H 3.199756 2.277827 6.434237 3.347908 2.061010 35 H 4.393193 4.995818 6.931920 2.490732 5.181117 36 H 4.824828 4.002495 5.448207 3.092614 5.134731 37 H 3.899067 4.710865 7.070240 3.825008 5.915945 38 H 5.158964 4.537574 6.337805 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922845 40 H 6.935430 2.581014 2.606577 5.831135 4.981811 41 H 8.315989 5.190557 2.588100 4.773248 5.439617 42 H 5.661330 2.944487 5.835801 4.871669 2.129410 43 H 2.453881 6.796438 11.073651 6.086766 6.607565 44 H 7.963896 5.981781 6.604987 4.685675 3.126034 45 H 4.432967 8.691965 12.632993 6.992755 8.047761 46 H 4.894652 7.403092 10.085796 3.900434 6.063357 47 H 6.784592 10.851974 14.493274 8.464246 9.762382 48 H 7.113973 9.871685 12.354613 6.178095 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902687 12.985827 0.000000 10 C 3.205334 2.970248 4.412356 10.351131 0.000000 11 C 2.485347 4.469582 5.834881 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410772 1.547609 13 C 4.643621 3.297736 4.153446 11.780603 1.531774 14 C 2.987989 5.397708 6.898513 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508534 4.078381 4.235186 12.891533 2.562598 17 C 5.449508 3.635231 4.542423 12.150154 2.549900 18 C 1.380016 6.078979 7.825429 6.863330 4.397176 19 C 6.835044 4.971999 4.698907 14.184702 3.855128 20 C 6.786621 4.604022 4.979362 13.503171 3.841003 21 C 6.079022 2.198654 1.320684 12.456327 3.526879 22 C 2.314560 6.480226 7.924104 7.766403 4.755467 23 C 7.359869 5.167327 5.032507 14.436650 4.321898 24 C 2.458056 6.843444 8.752883 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049970 4.072484 26 C 3.737740 8.043845 9.864823 4.831551 6.804799 27 C 2.835346 6.651583 8.744746 4.834893 5.564808 28 C 4.874566 8.926789 10.836626 3.508616 7.905925 29 C 4.219615 7.691462 9.824779 3.511104 6.863623 30 C 5.067176 8.769298 10.818386 2.596150 7.931468 31 C 6.471570 9.924000 11.998204 1.157623 9.260207 32 H 3.327837 4.937880 5.917104 10.937142 2.141791 33 H 3.002255 2.717936 4.206457 9.429670 2.157012 34 H 3.964613 3.301471 3.915742 11.013554 2.200144 35 H 2.736642 5.324762 7.090373 9.246025 2.805021 36 H 4.026038 5.483468 6.792502 11.004286 2.764259 37 H 3.218079 6.405812 7.851955 10.085264 3.493645 38 H 3.784055 2.055598 4.157049 9.697106 1.936053 39 H 5.210007 3.597033 4.929382 11.436023 2.718803 40 H 7.577495 5.771730 5.173986 15.033768 4.716348 41 H 7.525435 5.224024 5.630722 13.908294 4.716928 42 H 6.375711 3.225888 2.152638 13.013020 3.915703 43 H 3.356719 7.309258 8.648351 7.730724 5.766030 44 H 7.252700 2.101675 2.149233 12.298732 4.911053 45 H 4.091024 8.444825 10.107078 5.636526 7.095205 46 H 2.457838 5.881237 8.038433 5.657045 4.774003 47 H 5.840958 9.887236 11.734340 3.484613 8.890315 48 H 4.855246 7.832886 10.030398 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397530 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798987 2.529501 3.432445 6.006833 5.383481 22 C 3.914182 4.486464 6.153448 4.777197 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507902 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013398 6.513569 6.174338 26 C 6.157034 6.686679 8.308600 6.563303 4.720354 27 C 5.212390 5.775203 7.007563 5.349928 4.119445 28 C 7.349311 7.819757 9.410526 7.634255 5.969769 29 C 6.575059 7.053781 8.279944 6.615465 5.505195 30 C 7.528947 7.979809 9.398253 7.657094 6.297704 31 C 8.912520 9.315685 10.705813 8.968463 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898702 4.205175 3.013704 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901273 40 H 5.164356 5.043937 3.425743 5.676779 6.473865 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941539 2.862908 3.749454 6.235349 5.514701 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458262 4.454275 4.801492 7.240110 7.034434 45 H 6.335088 6.866038 8.578384 6.859848 4.841219 46 H 4.560332 5.158806 6.151009 4.602032 3.712582 47 H 8.289511 8.732510 10.400808 8.605178 6.867504 48 H 7.044919 7.487022 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394154 4.197562 6.839893 4.125320 4.818355 22 C 6.637259 7.242007 1.368108 7.991674 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527227 4.172307 7.361973 5.128006 4.806483 26 C 9.113404 9.103344 2.508847 10.476018 10.470327 27 C 8.079068 7.506722 2.481873 9.378412 8.881033 28 C 10.306385 10.094895 3.779219 11.661056 11.474069 29 C 9.400936 8.676619 3.761310 10.682300 10.038916 30 C 10.435762 9.905005 4.267204 11.755366 11.279620 31 C 11.788896 11.129901 5.705714 13.093352 12.493637 32 H 2.764008 3.827942 4.316423 3.978456 4.790759 33 H 4.121786 4.472363 3.626684 5.449166 5.724481 34 H 2.942639 4.214240 4.642643 4.232653 5.214967 35 H 4.577626 3.786322 4.055878 5.598621 4.952847 36 H 3.417948 2.943272 5.331434 4.193478 3.797782 37 H 4.595759 4.579258 4.296013 5.552199 5.533386 38 H 3.969432 2.874382 4.901450 5.023338 4.187873 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323637 4.699990 7.061401 3.989010 5.211851 43 H 7.551029 8.276480 2.211949 8.896374 9.535872 44 H 5.402226 4.693551 8.106449 5.875230 5.211905 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305302 6.537649 2.666694 8.560533 7.901786 47 H 11.245061 11.129998 4.657203 12.608260 12.507580 48 H 9.738724 8.758993 4.631820 10.965085 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763840 8.815015 0.000000 24 C 7.894100 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228538 8.128337 0.000000 26 C 8.980112 3.028771 11.066724 1.400548 9.295078 27 C 8.047140 3.765217 9.704330 1.400289 7.931191 28 C 10.048173 4.410189 12.167559 2.421230 10.159193 29 C 9.221511 4.947470 10.938257 2.420434 8.923975 30 C 10.157346 5.207353 12.109942 2.792413 9.990679 31 C 11.415362 6.621860 13.386673 4.230940 11.103759 32 H 4.775936 4.234028 4.824288 5.696455 5.927204 33 H 3.249917 3.800401 6.104908 4.647118 3.886486 34 H 2.646205 4.410903 5.194183 5.927463 4.133393 35 H 6.317100 4.857265 5.723635 4.842777 6.503507 36 H 5.993537 5.800002 4.322661 6.365259 6.457582 37 H 6.880156 4.686022 5.939095 5.334316 7.534548 38 H 3.771893 5.611247 5.075619 5.596461 3.255605 39 H 4.695340 7.212741 3.374476 7.350503 4.263928 40 H 4.572067 8.505809 2.162048 9.972981 5.820625 41 H 5.659573 9.383925 2.139944 9.782490 5.328584 42 H 1.081186 6.830489 4.884073 8.231096 3.149098 43 H 7.528474 1.079716 9.783717 2.942529 8.467950 44 H 3.131976 8.537502 5.763328 8.743888 1.080287 45 H 9.133795 2.734613 11.312908 2.160692 9.671327 46 H 7.397608 4.023475 8.789962 2.144554 7.166125 47 H 10.926234 5.077213 13.163929 3.406426 11.098899 48 H 9.545821 5.889416 11.089653 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388423 33 H 5.755053 4.908999 6.846529 6.150370 7.016351 34 H 6.962545 6.385369 8.189917 7.704143 8.516602 35 H 6.162565 4.636099 7.099723 5.818021 6.952363 36 H 7.643249 6.328620 8.696048 7.561440 8.660592 37 H 6.466082 5.532112 7.557657 6.772065 7.691288 38 H 6.936984 5.226518 7.792178 6.311379 7.520283 39 H 8.741370 6.936245 9.624969 8.014148 9.302236 40 H 11.144692 10.212321 12.378216 11.543044 12.560932 41 H 11.163373 9.420712 12.093971 10.500032 11.792792 42 H 9.247454 8.547078 10.396192 9.777042 10.636730 43 H 2.923154 4.302697 4.254191 5.302106 5.282167 44 H 9.916590 8.402496 10.679086 9.285014 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341167 0.000000 34 H 9.893795 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532748 1.778523 37 H 9.003754 2.491901 4.900987 4.835082 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434280 39 H 10.458429 4.277049 4.511723 4.671530 3.439442 40 H 13.925415 4.518388 6.127529 4.698699 6.488556 41 H 12.943044 5.762694 6.580690 6.223677 5.501806 42 H 11.942052 4.683702 3.643015 2.539145 6.703813 43 H 6.625249 5.171891 4.617355 5.172902 5.919775 44 H 11.413948 6.866886 4.775142 5.184956 7.118376 45 H 4.588771 6.832747 5.972480 6.974418 6.619819 46 H 4.605526 5.574609 4.396610 5.879922 3.792277 47 H 2.671226 8.955805 7.747486 9.034565 8.115539 48 H 2.672553 8.056061 6.631182 8.241824 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052543 4.605689 2.415216 0.000000 40 H 5.022569 6.229374 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219108 6.998018 4.581576 5.354625 4.198477 43 H 6.846023 5.664853 6.588525 8.267684 9.343640 44 H 7.141369 8.294924 3.774562 4.628926 6.596021 45 H 7.947509 6.666715 7.464451 9.246997 11.185458 46 H 5.505013 4.936358 4.299015 5.911036 9.446107 47 H 9.679182 8.465181 8.829143 10.685877 13.288414 48 H 7.813023 7.194274 6.398718 7.991245 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138550 0.000000 43 H 10.425419 7.478785 0.000000 44 H 5.536340 4.164860 9.324056 0.000000 45 H 11.601785 9.278595 2.277360 10.372164 0.000000 46 H 8.396533 7.964883 4.766841 7.606861 4.292403 47 H 13.148093 11.227608 4.714401 11.628745 2.464818 48 H 10.444479 10.192806 6.321581 9.266674 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959842889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000002963 -0.000001642 2 9 -0.000000017 -0.000002293 -0.000001055 3 9 0.000000144 0.000001156 -0.000001374 4 8 -0.000000003 0.000001356 0.000000383 5 7 -0.000000366 -0.000001090 0.000002138 6 7 -0.000000178 -0.000000211 -0.000000902 7 7 -0.000000246 0.000000055 0.000003123 8 7 -0.000000230 -0.000000975 0.000004026 9 7 -0.000000064 0.000002528 0.000001564 10 6 0.000000097 0.000000045 -0.000000130 11 6 0.000000111 -0.000000370 -0.000001657 12 6 -0.000000043 -0.000001276 0.000001004 13 6 0.000000044 0.000000338 -0.000000480 14 6 0.000000212 0.000000964 -0.000002775 15 6 0.000000272 -0.000000966 -0.000001544 16 6 0.000000078 -0.000000797 -0.000000901 17 6 0.000000046 0.000001797 -0.000000465 18 6 -0.000000097 -0.000001029 -0.000000898 19 6 -0.000000088 -0.000000603 -0.000001355 20 6 0.000000158 0.000002103 -0.000000650 21 6 -0.000000127 -0.000001887 0.000002716 22 6 -0.000000066 -0.000002676 -0.000000990 23 6 0.000000160 0.000000906 -0.000001016 24 6 0.000000045 -0.000000305 -0.000000279 25 6 -0.000000226 0.000000043 0.000004124 26 6 0.000000181 -0.000000984 -0.000000358 27 6 0.000000067 0.000001235 0.000000013 28 6 -0.000000099 -0.000000245 -0.000000045 29 6 0.000000283 0.000001901 0.000000782 30 6 0.000000079 0.000001200 0.000000599 31 6 -0.000000132 0.000001910 0.000001240 32 1 0.000000053 -0.000001317 -0.000002212 33 1 -0.000000154 -0.000001303 0.000001415 34 1 -0.000000170 -0.000002425 0.000000500 35 1 0.000000231 0.000001887 -0.000002252 36 1 0.000000249 0.000001412 -0.000003003 37 1 0.000000269 0.000000657 -0.000003874 38 1 -0.000000019 0.000001454 0.000001484 39 1 0.000000139 0.000002724 -0.000000005 40 1 0.000000054 -0.000001527 -0.000001563 41 1 0.000000199 0.000003241 -0.000000525 42 1 -0.000000303 -0.000002908 0.000002198 43 1 -0.000000058 -0.000003510 -0.000000989 44 1 -0.000000287 0.000000998 0.000004959 45 1 -0.000000074 -0.000002197 -0.000000738 46 1 0.000000046 0.000001756 0.000000207 47 1 -0.000000113 -0.000000889 0.000000101 48 1 0.000000047 0.000003079 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000084 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= -5.09D-11 DEPred=-9.46D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00120 0.00339 0.00455 0.00669 0.00782 Eigenvalues --- 0.00934 0.01153 0.01391 0.01518 0.01558 Eigenvalues --- 0.01776 0.01852 0.01948 0.02099 0.02123 Eigenvalues --- 0.02150 0.02158 0.02186 0.02192 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02289 0.02345 0.02495 Eigenvalues --- 0.02518 0.02795 0.02889 0.03458 0.04063 Eigenvalues --- 0.04730 0.04909 0.05291 0.05550 0.05651 Eigenvalues --- 0.05702 0.05929 0.06158 0.06743 0.06815 Eigenvalues --- 0.07768 0.08317 0.08525 0.09343 0.12700 Eigenvalues --- 0.14788 0.15685 0.15958 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16015 0.16023 Eigenvalues --- 0.16073 0.16111 0.16282 0.16770 0.17463 Eigenvalues --- 0.17821 0.19993 0.21439 0.21992 0.22332 Eigenvalues --- 0.22668 0.23272 0.23545 0.24095 0.24195 Eigenvalues --- 0.24478 0.24867 0.24950 0.25028 0.25132 Eigenvalues --- 0.25911 0.26025 0.26277 0.26888 0.27975 Eigenvalues --- 0.28894 0.29153 0.29498 0.30517 0.31716 Eigenvalues --- 0.32952 0.33575 0.34177 0.34461 0.34562 Eigenvalues --- 0.34573 0.34589 0.34877 0.35264 0.35311 Eigenvalues --- 0.35469 0.35487 0.35568 0.35638 0.35664 Eigenvalues --- 0.35729 0.35944 0.36143 0.36215 0.36555 Eigenvalues --- 0.38266 0.40193 0.41844 0.42340 0.42954 Eigenvalues --- 0.43354 0.44146 0.45084 0.45902 0.46700 Eigenvalues --- 0.46910 0.47115 0.47573 0.47621 0.48058 Eigenvalues --- 0.48310 0.49788 0.50586 0.52270 0.52869 Eigenvalues --- 0.53708 0.54024 0.56794 0.58390 0.62250 Eigenvalues --- 0.64845 0.81677 1.31761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.44937562D-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: 0.28228 0.71772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 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2.04896 -0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 0.00000 -0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 0.00000 2.08965 A81 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00651 0.00000 -0.00000 0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 -0.00000 0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 -0.00000 0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 -0.00000 0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00001 -0.00000 0.00001 3.02913 D9 0.01535 0.00000 -0.00000 0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00000 -0.00000 0.00000 -1.02243 D11 1.05204 0.00000 0.00000 -0.00000 0.00000 1.05205 D12 3.12375 0.00000 0.00000 -0.00000 0.00000 3.12376 D13 1.96212 0.00000 0.00002 -0.00000 0.00001 1.96213 D14 -2.24659 0.00000 0.00002 -0.00000 0.00002 -2.24658 D15 -0.17488 0.00000 0.00002 -0.00000 0.00002 -0.17486 D16 -0.02136 -0.00000 0.00000 -0.00000 0.00000 -0.02136 D17 3.12525 0.00000 -0.00000 -0.00000 -0.00000 3.12525 D18 -3.01892 -0.00000 -0.00001 0.00000 -0.00001 -3.01893 D19 0.12769 -0.00000 -0.00001 0.00000 -0.00001 0.12768 D20 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 -0.00000 0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 -0.00000 0.00000 -0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D25 3.13114 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-0.00000 0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 -0.00000 0.00000 -0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D83 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 -0.00000 0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95248 -0.00000 -0.00002 -0.00000 -0.00002 -2.95250 D90 0.18955 -0.00000 -0.00002 -0.00000 -0.00002 0.18953 D91 0.19919 -0.00000 -0.00002 -0.00000 -0.00002 0.19917 D92 -2.94197 -0.00000 -0.00002 -0.00000 -0.00002 -2.94199 D93 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000012 0.000004 NO Predicted change in Energy=-3.104748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575288 2.611107 2 9 0 -3.549014 -0.892828 1.752684 3 9 0 -6.948406 -0.977030 -1.461324 4 8 0 -0.786725 0.285430 -1.240534 5 7 0 -2.176573 2.001761 0.771956 6 7 0 1.562166 -1.048763 0.241942 7 7 0 -1.970194 2.735661 -0.340503 8 7 0 -3.793243 3.475016 0.761711 9 7 0 8.674541 0.822545 -1.718244 10 6 0 -1.503634 -0.190089 -0.129150 11 6 0 -0.871357 -1.552362 0.278022 12 6 0 -1.367115 0.826947 1.029338 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777682 -2.496307 -0.923311 15 6 0 0.491059 -1.368096 0.895003 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427259 -0.257161 -1.801621 18 6 0 2.658343 -0.942791 1.073574 19 6 0 -5.271762 -0.946247 0.173249 20 6 0 -4.761810 -0.448901 -2.146726 21 6 0 -3.273802 2.445882 1.406127 22 6 0 2.401163 -1.189170 2.394512 23 6 0 -5.660471 -0.789922 -1.148809 24 6 0 3.961479 -0.574992 0.488682 25 6 0 -2.963031 3.608053 -0.300678 26 6 0 5.147291 -0.667886 1.228110 27 6 0 4.015779 -0.122145 -0.835248 28 6 0 6.361363 -0.307408 0.665618 29 6 0 5.226188 0.239254 -1.407635 30 6 0 6.402985 0.149091 -0.656884 31 6 0 7.661388 0.522236 -1.245567 32 1 0 -1.530176 -1.985197 1.038818 33 1 0 -0.318854 1.128052 1.100281 34 1 0 -1.690829 0.404713 1.980778 35 1 0 -0.106672 -2.071761 -1.670562 36 1 0 -1.762969 -2.646165 -1.370751 37 1 0 -0.385890 -3.465412 -0.607131 38 1 0 -1.007182 1.226948 -1.351379 39 1 0 -2.700792 0.003009 -2.562546 40 1 0 -5.980663 -1.210162 0.947694 41 1 0 -5.109340 -0.338281 -3.166639 42 1 0 -3.640999 1.995459 2.317855 43 1 0 3.078620 -1.157047 3.234634 44 1 0 -3.084646 4.365034 -1.061737 45 1 0 5.127620 -1.037393 2.247912 46 1 0 3.095207 -0.057324 -1.403593 47 1 0 7.278735 -0.382177 1.238595 48 1 0 5.267631 0.592301 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969737 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679638 3.081411 4.854357 7 N 5.886813 4.476609 6.310540 2.866058 1.348616 8 N 7.035489 4.485503 5.892169 4.818880 2.187283 9 N 9.349406 12.822057 15.728349 9.488533 11.195460 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347193 2.385509 3.818291 12 C 3.566914 2.870807 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172814 6.377735 2.799780 5.006340 15 C 1.746748 4.157365 7.813505 2.987875 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536694 6.244595 9.935619 4.328062 5.669019 19 C 6.519913 2.337805 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605203 21 C 5.809634 3.367912 5.782847 4.225863 1.342880 22 C 1.716806 5.992025 10.115677 5.054763 5.811230 23 C 7.466647 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622743 11.090074 5.126007 6.663001 25 C 7.005420 4.981727 6.184925 4.081601 2.085482 26 C 4.705202 8.715015 12.394940 6.497350 7.808590 27 C 4.970297 8.032275 11.015270 4.836778 6.740869 28 C 6.079880 9.986992 13.495268 7.421593 8.845334 29 C 6.288641 9.395391 12.235316 6.015411 7.915675 30 C 6.759824 10.292419 13.422926 7.214650 8.892850 31 C 8.194243 11.690381 14.688105 8.451432 10.151102 32 H 2.793711 2.403868 6.051804 3.302107 4.047824 33 H 3.273676 3.865684 7.412433 2.531469 2.079010 34 H 3.199755 2.277825 6.434237 3.347908 2.061010 35 H 4.393192 4.995820 6.931922 2.490731 5.181116 36 H 4.824827 4.002498 5.448209 3.092612 5.134732 37 H 3.899066 4.710867 7.070241 3.825007 5.915945 38 H 5.158967 4.537573 6.337804 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935426 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773247 5.439618 42 H 5.661326 2.944500 5.835822 4.871674 2.129410 43 H 2.453881 6.796434 11.073649 6.086770 6.607564 44 H 7.963898 5.981782 6.604995 4.685679 3.126034 45 H 4.432967 8.691957 12.632992 6.992753 8.047741 46 H 4.894653 7.403095 10.085800 3.900444 6.063374 47 H 6.784591 10.851967 14.493273 8.464244 9.762364 48 H 7.113974 9.871687 12.354616 6.178101 8.226052 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902686 12.985817 0.000000 10 C 3.205333 2.970246 4.412363 10.351130 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410768 1.547609 13 C 4.643621 3.297733 4.153459 11.780603 1.531774 14 C 2.987991 5.397707 6.898522 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078377 4.235199 12.891531 2.562597 17 C 5.449509 3.635228 4.542440 12.150156 2.549900 18 C 1.380016 6.078979 7.825423 6.863330 4.397176 19 C 6.835043 4.971996 4.698923 14.184702 3.855128 20 C 6.786622 4.604019 4.979383 13.503174 3.841003 21 C 6.079018 2.198654 1.320684 12.456317 3.526885 22 C 2.314559 6.480228 7.924098 7.766404 4.755467 23 C 7.359869 5.167324 5.032527 14.436651 4.321898 24 C 2.458056 6.843443 8.752875 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049964 4.072487 26 C 3.737742 8.043834 9.864802 4.831551 6.804796 27 C 2.835344 6.651594 8.744752 4.834892 5.564810 28 C 4.874567 8.926780 10.836605 3.508616 7.905922 29 C 4.219614 7.691471 9.824783 3.511104 6.863625 30 C 5.067176 8.769297 10.818376 2.596150 7.931467 31 C 6.471570 9.923999 11.998193 1.157623 9.260206 32 H 3.327837 4.937878 5.917110 10.937141 2.141790 33 H 3.002251 2.717938 4.206453 9.429665 2.157012 34 H 3.964609 3.301471 3.915741 11.013549 2.200144 35 H 2.736644 5.324760 7.090381 9.246025 2.805020 36 H 4.026039 5.483466 6.792515 11.004286 2.764260 37 H 3.218080 6.405811 7.851963 10.085264 3.493645 38 H 3.784056 2.055597 4.157055 9.697107 1.936053 39 H 5.210009 3.597031 4.929398 11.436026 2.718803 40 H 7.577494 5.771727 5.174001 15.033767 4.716347 41 H 7.525437 5.224021 5.630744 13.908298 4.716928 42 H 6.375707 3.225888 2.152638 13.013007 3.915710 43 H 3.356719 7.309262 8.648345 7.730726 5.766030 44 H 7.252700 2.101676 2.149233 12.298729 4.911056 45 H 4.091027 8.444808 10.107048 5.636525 7.095201 46 H 2.457834 5.881259 8.038452 5.657044 4.774009 47 H 5.840959 9.887221 11.734311 3.484614 8.890310 48 H 4.855244 7.832902 10.030410 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798992 2.529501 3.432457 6.006840 5.383480 22 C 3.914182 4.486463 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536394 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013403 6.513573 6.174339 26 C 6.157036 6.686668 8.308598 6.563310 4.720355 27 C 5.212388 5.775207 7.007565 5.349922 4.119444 28 C 7.349312 7.819747 9.410525 7.634261 5.969770 29 C 6.575057 7.053783 8.279946 6.615460 5.505194 30 C 7.528947 7.979805 9.398253 7.657094 6.297704 31 C 8.912520 9.315680 10.705813 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719522 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473863 41 H 5.594656 5.741795 3.423487 5.334122 6.994420 42 H 4.941545 2.862908 3.749468 6.235359 5.514700 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458265 4.454275 4.801497 7.240114 7.034436 45 H 6.335091 6.866023 8.578381 6.859860 4.841221 46 H 4.560329 5.158818 6.151014 4.602019 3.712580 47 H 8.289513 8.732496 10.400805 8.605186 6.867505 48 H 7.044916 7.487029 8.529250 6.954235 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394166 4.197575 6.839887 4.125334 4.818371 22 C 6.637257 7.242007 1.368108 7.991671 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527231 4.172316 7.361970 5.128011 4.806493 26 C 9.113401 9.103344 2.508848 10.476015 10.470327 27 C 8.079069 7.506725 2.481873 9.378414 8.881037 28 C 10.306382 10.094896 3.779219 11.661053 11.474070 29 C 9.400937 8.676623 3.761310 10.682301 10.038919 30 C 10.435761 9.905007 4.267204 11.755366 11.279622 31 C 11.788895 11.129903 5.705714 13.093351 12.493639 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942637 4.214239 4.642638 4.232652 5.214966 35 H 4.577628 3.786324 4.055880 5.598623 4.952849 36 H 3.417951 2.943272 5.331435 4.193482 3.797783 37 H 4.595760 4.579258 4.296014 5.552201 5.533387 38 H 3.969431 2.874382 4.901452 5.023337 4.187873 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323654 4.700006 7.061392 3.989030 5.211870 43 H 7.551027 8.276480 2.211950 8.896371 9.535872 44 H 5.402229 4.693559 8.106448 5.875234 5.211914 45 H 9.239815 9.497022 2.735936 10.604701 10.837896 46 H 7.305306 6.537654 2.666694 8.560537 7.901790 47 H 11.245057 11.129997 4.657203 12.608256 12.507580 48 H 9.738727 8.758998 4.631821 10.965087 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763855 8.815013 0.000000 24 C 7.894091 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228546 8.128333 0.000000 26 C 8.980092 3.028770 11.066723 1.400548 9.295062 27 C 8.047144 3.765219 9.704332 1.400289 7.931201 28 C 10.048153 4.410189 12.167558 2.421230 10.159178 29 C 9.221512 4.947472 10.938260 2.420435 8.923983 30 C 10.157336 5.207354 12.109943 2.792413 9.990674 31 C 11.415352 6.621861 13.386674 4.230940 11.103754 32 H 4.775941 4.234027 4.824286 5.696455 5.927207 33 H 3.249913 3.800400 6.104908 4.647113 3.886485 34 H 2.646205 4.410900 5.194182 5.927458 4.133392 35 H 6.317106 4.857266 5.723637 4.842778 6.503511 36 H 5.993547 5.800002 4.322663 6.365261 6.457588 37 H 6.880163 4.686022 5.939096 5.334318 7.534552 38 H 3.771897 5.611251 5.075618 5.596463 3.255608 39 H 4.695352 7.212743 3.374477 7.350505 4.263937 40 H 4.572080 8.505806 2.162048 9.972979 5.820630 41 H 5.659589 9.383925 2.139944 9.782492 5.328595 42 H 1.081186 6.830480 4.884094 8.231085 3.149098 43 H 7.528467 1.079716 9.783715 2.942530 8.467949 44 H 3.131976 8.537502 5.763335 8.743886 1.080287 45 H 9.133767 2.734611 11.312907 2.160692 9.671304 46 H 7.397624 4.023477 8.789966 2.144554 7.166147 47 H 10.926208 5.077212 13.163928 3.406425 11.098877 48 H 9.545830 5.889418 11.089656 3.405707 9.021141 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522085 8.388422 33 H 5.755039 4.909004 6.846516 6.150374 7.016346 34 H 6.962533 6.385371 8.189907 7.704145 8.516598 35 H 6.162572 4.636093 7.099730 5.818016 6.952364 36 H 7.643256 6.328615 8.696054 7.561435 8.660592 37 H 6.466093 5.532103 7.557665 6.772058 7.691289 38 H 6.936980 5.226526 7.792174 6.311386 7.520284 39 H 8.741372 6.936249 9.624971 8.014152 9.302239 40 H 11.144688 10.212322 12.378213 11.543045 12.560931 41 H 11.163375 9.420716 12.093973 10.500036 11.792796 42 H 9.247432 8.547079 10.396170 9.777041 10.636718 43 H 2.923152 4.302701 4.254190 5.302110 5.282169 44 H 9.916576 8.402507 10.679072 9.285024 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339921 3.341167 0.000000 34 H 9.893790 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943486 2.509401 4.736684 4.532748 1.778523 37 H 9.003755 2.491902 4.900986 4.835081 1.775137 38 H 8.697810 4.037876 2.548375 3.499531 3.434279 39 H 10.458432 4.277047 4.511724 4.671530 3.439442 40 H 13.925413 4.518387 6.127529 4.698697 6.488558 41 H 12.943048 5.762691 6.580691 6.223677 5.501807 42 H 11.942039 4.683709 3.643011 2.539145 6.703821 43 H 6.625251 5.171890 4.617356 5.172900 5.919775 44 H 11.413945 6.866888 4.775142 5.184956 7.118380 45 H 4.588770 6.832751 5.972461 6.974402 6.619832 46 H 4.605526 5.574606 4.396625 5.879931 3.792263 47 H 2.671226 8.955807 7.747469 9.034551 8.115548 48 H 2.672553 8.056058 6.631190 8.241829 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415216 0.000000 40 H 5.022573 6.229376 5.996729 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506493 4.295010 42 H 6.219122 6.998027 4.581581 5.354639 4.198496 43 H 6.846023 5.664851 6.588530 8.267686 9.343636 44 H 7.141375 8.294928 3.774565 4.628935 6.596024 45 H 7.947520 6.666734 7.464444 9.246998 11.185453 46 H 5.505002 4.936339 4.299031 5.911042 9.446110 47 H 9.679190 8.465194 8.829137 10.685878 13.288409 48 H 7.813014 7.194261 6.398729 7.991250 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138569 0.000000 43 H 10.425419 7.478774 0.000000 44 H 5.536350 4.164859 9.324057 0.000000 45 H 11.601787 9.278565 2.277353 10.372141 0.000000 46 H 8.396538 7.964895 4.766846 7.606885 4.292403 47 H 13.148095 11.227580 4.714399 11.628724 2.464817 48 H 10.444484 10.192812 6.321586 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957015855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2824 2631. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000003 -0.000002958 -0.000001635 2 9 -0.000000049 -0.000002275 -0.000001108 3 9 0.000000127 0.000001161 -0.000001375 4 8 0.000000043 0.000001353 0.000000416 5 7 -0.000000183 -0.000001019 0.000002287 6 7 0.000000080 -0.000000184 -0.000001035 7 7 -0.000000178 0.000000245 0.000003207 8 7 -0.000000335 -0.000001180 0.000003893 9 7 0.000000046 0.000002566 0.000001526 10 6 -0.000000025 0.000000020 -0.000000178 11 6 0.000000078 -0.000000396 -0.000001711 12 6 -0.000000142 -0.000001278 0.000001001 13 6 0.000000025 0.000000316 -0.000000488 14 6 0.000000218 0.000000980 -0.000002775 15 6 -0.000000008 -0.000001018 -0.000001385 16 6 0.000000043 -0.000000827 -0.000000970 17 6 0.000000142 0.000001799 -0.000000305 18 6 0.000000039 -0.000001071 -0.000000756 19 6 0.000000081 -0.000000591 -0.000001210 20 6 0.000000150 0.000002105 -0.000000667 21 6 -0.000000240 -0.000001895 0.000002758 22 6 -0.000000076 -0.000002577 -0.000001129 23 6 0.000000090 0.000000887 -0.000001084 24 6 0.000000004 -0.000000303 -0.000000326 25 6 -0.000000214 0.000000107 0.000004051 26 6 -0.000000067 -0.000001078 -0.000000362 27 6 0.000000049 0.000001217 0.000000231 28 6 -0.000000005 -0.000000342 0.000000114 29 6 0.000000042 0.000001976 0.000000673 30 6 0.000000039 0.000001189 0.000000632 31 6 -0.000000012 0.000001931 0.000001154 32 1 0.000000080 -0.000001318 -0.000002234 33 1 -0.000000152 -0.000001308 0.000001395 34 1 -0.000000134 -0.000002406 0.000000490 35 1 0.000000228 0.000001883 -0.000002251 36 1 0.000000255 0.000001426 -0.000002999 37 1 0.000000270 0.000000644 -0.000003860 38 1 -0.000000017 0.000001451 0.000001468 39 1 0.000000120 0.000002720 -0.000000026 40 1 0.000000018 -0.000001527 -0.000001592 41 1 0.000000179 0.000003242 -0.000000545 42 1 -0.000000277 -0.000002935 0.000002210 43 1 -0.000000116 -0.000003506 -0.000001043 44 1 -0.000000261 0.000000982 0.000004948 45 1 -0.000000052 -0.000002235 -0.000000801 46 1 0.000000067 0.000001816 0.000000228 47 1 -0.000000047 -0.000000935 0.000000073 48 1 0.000000084 0.000003143 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-3.10D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00290 0.00328 0.00412 0.00625 0.00774 Eigenvalues --- 0.00897 0.01160 0.01301 0.01515 0.01555 Eigenvalues --- 0.01778 0.01844 0.01946 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02200 Eigenvalues --- 0.02209 0.02216 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02288 0.02337 0.02484 Eigenvalues --- 0.02515 0.02796 0.02881 0.03442 0.04062 Eigenvalues --- 0.04737 0.04916 0.05306 0.05571 0.05651 Eigenvalues --- 0.05722 0.05924 0.06156 0.06745 0.06826 Eigenvalues --- 0.07822 0.08099 0.08507 0.09306 0.12700 Eigenvalues --- 0.14777 0.15593 0.15958 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16014 0.16021 Eigenvalues --- 0.16070 0.16108 0.16278 0.16784 0.17417 Eigenvalues --- 0.17857 0.19937 0.21453 0.21985 0.22319 Eigenvalues --- 0.22662 0.23218 0.23502 0.24096 0.24168 Eigenvalues --- 0.24519 0.24872 0.24949 0.25038 0.25123 Eigenvalues --- 0.25835 0.25979 0.26312 0.26936 0.27912 Eigenvalues --- 0.28776 0.29057 0.29481 0.30324 0.31709 Eigenvalues --- 0.32811 0.33582 0.34151 0.34464 0.34544 Eigenvalues --- 0.34575 0.34586 0.34885 0.35241 0.35305 Eigenvalues --- 0.35469 0.35488 0.35565 0.35632 0.35640 Eigenvalues --- 0.35720 0.35939 0.36147 0.36228 0.36558 Eigenvalues --- 0.38131 0.40096 0.41854 0.42391 0.42946 Eigenvalues --- 0.43345 0.44122 0.44886 0.45897 0.46700 Eigenvalues --- 0.46869 0.46962 0.47574 0.47596 0.48068 Eigenvalues --- 0.48337 0.49698 0.50463 0.52152 0.52867 Eigenvalues --- 0.53343 0.54024 0.56696 0.57961 0.62046 Eigenvalues --- 0.64766 0.80342 1.31555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.63923377D-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= 2.90119533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 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D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.867638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575281 2.611111 2 9 0 -3.549015 -0.892827 1.752685 3 9 0 -6.948404 -0.977032 -1.461327 4 8 0 -0.786724 0.285431 -1.240531 5 7 0 -2.176575 2.001763 0.771957 6 7 0 1.562167 -1.048762 0.241944 7 7 0 -1.970193 2.735664 -0.340501 8 7 0 -3.793254 3.475008 0.761699 9 7 0 8.674542 0.822541 -1.718248 10 6 0 -1.503633 -0.190088 -0.129148 11 6 0 -0.871356 -1.552360 0.278027 12 6 0 -1.367117 0.826949 1.029340 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777681 -2.496306 -0.923305 15 6 0 0.491060 -1.368093 0.895006 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427257 -0.257161 -1.801620 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761807 -0.448901 -2.146727 21 6 0 -3.273812 2.445878 1.406119 22 6 0 2.401165 -1.189164 2.394513 23 6 0 -5.660469 -0.789923 -1.148811 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608050 -0.300684 26 6 0 5.147295 -0.667902 1.228104 27 6 0 4.015778 -0.122131 -0.835244 28 6 0 6.361367 -0.307425 0.665611 29 6 0 5.226186 0.239267 -1.407631 30 6 0 6.402986 0.149088 -0.656886 31 6 0 7.661389 0.522232 -1.245569 32 1 0 -1.530175 -1.985194 1.038823 33 1 0 -0.318856 1.128056 1.100284 34 1 0 -1.690831 0.404716 1.980781 35 1 0 -0.106672 -2.071761 -1.670557 36 1 0 -1.762968 -2.646164 -1.370745 37 1 0 -0.385889 -3.465410 -0.607125 38 1 0 -1.007180 1.226949 -1.351377 39 1 0 -2.700789 0.003010 -2.562545 40 1 0 -5.980663 -1.210163 0.947692 41 1 0 -5.109336 -0.338282 -3.166639 42 1 0 -3.641012 1.995452 2.317844 43 1 0 3.078623 -1.157038 3.234636 44 1 0 -3.084650 4.365030 -1.061743 45 1 0 5.127625 -1.037421 2.247902 46 1 0 3.095204 -0.057298 -1.403584 47 1 0 7.278740 -0.382207 1.238584 48 1 0 5.267628 0.592326 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542652 4.240033 6.293558 0.000000 5 N 4.969737 3.350234 6.052365 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854360 7 N 5.886811 4.476612 6.310542 2.866059 1.348617 8 N 7.035490 4.485498 5.892154 4.818875 2.187283 9 N 9.349406 12.822059 15.728348 9.488533 11.195465 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347193 2.385509 3.818292 12 C 3.566914 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829038 14 C 3.956148 4.172812 6.377733 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987874 4.299692 16 C 5.211778 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244597 9.935619 4.328060 5.669022 19 C 6.519915 2.337805 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605203 21 C 5.809636 3.367906 5.782835 4.225860 1.342880 22 C 1.716806 5.992028 10.115678 5.054761 5.811231 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663005 25 C 7.005420 4.981726 6.184920 4.081598 2.085482 26 C 4.705202 8.715020 12.394940 6.497351 7.808601 27 C 4.970297 8.032275 11.015268 4.836774 6.740865 28 C 6.079880 9.986996 13.495268 7.421594 8.845345 29 C 6.288640 9.395392 12.235314 6.015408 7.915673 30 C 6.759823 10.292422 13.422924 7.214649 8.892855 31 C 8.194243 11.690383 14.688104 8.451432 10.151106 32 H 2.793712 2.403868 6.051806 3.302107 4.047824 33 H 3.273674 3.865685 7.412432 2.531468 2.079010 34 H 3.199756 2.277826 6.434237 3.347908 2.061010 35 H 4.393193 4.995818 6.931920 2.490732 5.181117 36 H 4.824827 4.002495 5.448207 3.092614 5.134732 37 H 3.899067 4.710865 7.070240 3.825007 5.915945 38 H 5.158964 4.537573 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922845 40 H 6.935429 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190556 2.588100 4.773248 5.439617 42 H 5.661330 2.944490 5.835806 4.871670 2.129410 43 H 2.453881 6.796437 11.073650 6.086767 6.607565 44 H 7.963897 5.981781 6.604990 4.685676 3.126034 45 H 4.432967 8.691963 12.632993 6.992755 8.047757 46 H 4.894652 7.403092 10.085797 3.900437 6.063362 47 H 6.784592 10.851973 14.493273 8.464246 9.762379 48 H 7.113974 9.871686 12.354613 6.178097 8.226044 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902688 12.985826 0.000000 10 C 3.205334 2.970247 4.412358 10.351131 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410772 1.547609 13 C 4.643621 3.297736 4.153450 11.780603 1.531774 14 C 2.987989 5.397708 6.898516 10.049438 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508534 4.078380 4.235190 12.891532 2.562597 17 C 5.449508 3.635230 4.542427 12.150154 2.549900 18 C 1.380016 6.078979 7.825429 6.863330 4.397177 19 C 6.835043 4.971998 4.698911 14.184702 3.855128 20 C 6.786622 4.604021 4.979368 13.503172 3.841003 21 C 6.079022 2.198654 1.320684 12.456326 3.526881 22 C 2.314560 6.480227 7.924103 7.766403 4.755467 23 C 7.359869 5.167327 5.032512 14.436650 4.321898 24 C 2.458056 6.843444 8.752882 5.388561 5.513377 25 C 6.515966 1.322263 1.354851 12.049970 4.072485 26 C 3.737741 8.043843 9.864819 4.831551 6.804799 27 C 2.835346 6.651587 8.744749 4.834892 5.564808 28 C 4.874566 8.926788 10.836622 3.508616 7.905925 29 C 4.219615 7.691465 9.824781 3.511104 6.863624 30 C 5.067176 8.769299 10.818385 2.596150 7.931468 31 C 6.471570 9.924001 11.998203 1.157623 9.260207 32 H 3.327837 4.937879 5.917106 10.937141 2.141791 33 H 3.002255 2.717937 4.206456 9.429670 2.157012 34 H 3.964613 3.301471 3.915742 11.013553 2.200144 35 H 2.736642 5.324762 7.090375 9.246025 2.805021 36 H 4.026038 5.483467 6.792506 11.004285 2.764259 37 H 3.218078 6.405812 7.851957 10.085263 3.493645 38 H 3.784056 2.055598 4.157051 9.697107 1.936053 39 H 5.210008 3.597033 4.929387 11.436024 2.718803 40 H 7.577495 5.771729 5.173990 15.033768 4.716348 41 H 7.525436 5.224023 5.630728 13.908294 4.716928 42 H 6.375710 3.225888 2.152638 13.013018 3.915705 43 H 3.356719 7.309259 8.648350 7.730725 5.766030 44 H 7.252700 2.101676 2.149233 12.298733 4.911054 45 H 4.091025 8.444822 10.107072 5.636525 7.095204 46 H 2.457837 5.881243 8.038439 5.657044 4.774005 47 H 5.840958 9.887234 11.734334 3.484613 8.890314 48 H 4.855245 7.832891 10.030402 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397530 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715152 4.820697 2.436212 4.643477 6.139191 21 C 4.798988 2.529501 3.432448 6.006835 5.383481 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013399 6.513570 6.174338 26 C 6.157035 6.686677 8.308599 6.563305 4.720354 27 C 5.212390 5.775204 7.007563 5.349927 4.119444 28 C 7.349311 7.819755 9.410526 7.634256 5.969769 29 C 6.575058 7.053782 8.279945 6.615463 5.505194 30 C 7.528947 7.979809 9.398253 7.657093 6.297704 31 C 8.912520 9.315684 10.705813 8.968463 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898702 4.205174 3.013704 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745023 39 H 3.719522 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676779 6.473864 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941540 2.862908 3.749457 6.235351 5.514701 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458263 4.454275 4.801493 7.240111 7.034435 45 H 6.335089 6.866036 8.578384 6.859850 4.841219 46 H 4.560331 5.158810 6.151010 4.602028 3.712582 47 H 8.289512 8.732508 10.400807 8.605179 6.867505 48 H 7.044918 7.487024 8.529247 6.954241 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394157 4.197565 6.839892 4.125323 4.818359 22 C 6.637258 7.242007 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527228 4.172309 7.361973 5.128007 4.806486 26 C 9.113404 9.103344 2.508848 10.476018 10.470327 27 C 8.079068 7.506723 2.481873 9.378413 8.881034 28 C 10.306384 10.094896 3.779219 11.661055 11.474069 29 C 9.400937 8.676620 3.761310 10.682300 10.038917 30 C 10.435762 9.905005 4.267204 11.755366 11.279620 31 C 11.788895 11.129901 5.705714 13.093352 12.493637 32 H 2.764008 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472363 3.626684 5.449166 5.724481 34 H 2.942638 4.214239 4.642642 4.232652 5.214966 35 H 4.577626 3.786322 4.055879 5.598621 4.952847 36 H 3.417948 2.943272 5.331434 4.193479 3.797782 37 H 4.595759 4.579258 4.296013 5.552199 5.533386 38 H 3.969432 2.874382 4.901451 5.023338 4.187873 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323641 4.699994 7.061400 3.989015 5.211856 43 H 7.551029 8.276480 2.211949 8.896373 9.535872 44 H 5.402227 4.693554 8.106449 5.875231 5.211908 45 H 9.239819 9.497023 2.735936 10.604704 10.837896 46 H 7.305303 6.537650 2.666694 8.560534 7.901787 47 H 11.245060 11.129998 4.657203 12.608259 12.507580 48 H 9.738725 8.758995 4.631821 10.965085 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763844 8.815015 0.000000 24 C 7.894099 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228541 8.128337 0.000000 26 C 8.980108 3.028771 11.066724 1.400548 9.295075 27 C 8.047142 3.765218 9.704331 1.400289 7.931195 28 C 10.048169 4.410189 12.167559 2.421230 10.159191 29 C 9.221512 4.947471 10.938258 2.420434 8.923978 30 C 10.157345 5.207353 12.109942 2.792413 9.990679 31 C 11.415361 6.621860 13.386673 4.230940 11.103759 32 H 4.775937 4.234028 4.824287 5.696455 5.927204 33 H 3.249916 3.800401 6.104908 4.647118 3.886485 34 H 2.646205 4.410903 5.194183 5.927463 4.133392 35 H 6.317102 4.857265 5.723635 4.842777 6.503508 36 H 5.993539 5.800002 4.322661 6.365260 6.457584 37 H 6.880158 4.686022 5.939095 5.334316 7.534549 38 H 3.771895 5.611248 5.075619 5.596462 3.255606 39 H 4.695343 7.212741 3.374476 7.350504 4.263930 40 H 4.572071 8.505808 2.162048 9.972981 5.820627 41 H 5.659577 9.383925 2.139944 9.782490 5.328587 42 H 1.081186 6.830488 4.884078 8.231094 3.149098 43 H 7.528472 1.079716 9.783716 2.942529 8.467950 44 H 3.131976 8.537502 5.763330 8.743888 1.080287 45 H 9.133789 2.734613 11.312908 2.160692 9.671323 46 H 7.397613 4.023475 8.789963 2.144554 7.166131 47 H 10.926229 5.077213 13.163929 3.406425 11.098895 48 H 9.545824 5.889417 11.089653 3.405707 9.021130 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755051 4.909001 6.846527 6.150372 7.016351 34 H 6.962543 6.385370 8.189916 7.704145 8.516602 35 H 6.162566 4.636097 7.099725 5.818019 6.952363 36 H 7.643250 6.328619 8.696049 7.561438 8.660591 37 H 6.466084 5.532109 7.557658 6.772063 7.691288 38 H 6.936983 5.226521 7.792178 6.311381 7.520284 39 H 8.741371 6.936246 9.624970 8.014149 9.302237 40 H 11.144691 10.212322 12.378216 11.543044 12.560932 41 H 11.163373 9.420713 12.093971 10.500033 11.792793 42 H 9.247450 8.547079 10.396187 9.777043 10.636728 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916588 8.402499 10.679084 9.285018 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339925 3.341167 0.000000 34 H 9.893794 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687726 0.000000 36 H 9.943485 2.509401 4.736685 4.532748 1.778523 37 H 9.003754 2.491901 4.900987 4.835081 1.775137 38 H 8.697810 4.037876 2.548374 3.499531 3.434280 39 H 10.458429 4.277048 4.511724 4.671530 3.439442 40 H 13.925414 4.518388 6.127529 4.698698 6.488556 41 H 12.943045 5.762693 6.580690 6.223677 5.501805 42 H 11.942050 4.683703 3.643014 2.539145 6.703815 43 H 6.625249 5.171890 4.617355 5.172902 5.919775 44 H 11.413949 6.866886 4.775142 5.184956 7.118377 45 H 4.588771 6.832748 5.972476 6.974415 6.619822 46 H 4.605526 5.574608 4.396615 5.879925 3.792274 47 H 2.671225 8.955806 7.747483 9.034563 8.115541 48 H 2.672553 8.056061 6.631185 8.241826 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052543 4.605689 2.415216 0.000000 40 H 5.022569 6.229374 5.996730 4.954909 0.000000 41 H 4.444067 6.216189 4.751085 2.506493 4.295010 42 H 6.219111 6.998020 4.581578 5.354628 4.198482 43 H 6.846023 5.664852 6.588527 8.267685 9.343639 44 H 7.141371 8.294925 3.774563 4.628928 6.596022 45 H 7.947511 6.666719 7.464450 9.246997 11.185457 46 H 5.505010 4.936353 4.299019 5.911037 9.446108 47 H 9.679183 8.465183 8.829142 10.685878 13.288413 48 H 7.813021 7.194270 6.398722 7.991246 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138555 0.000000 43 H 10.425419 7.478783 0.000000 44 H 5.536343 4.164860 9.324057 0.000000 45 H 11.601786 9.278589 2.277359 10.372159 0.000000 46 H 8.396534 7.964887 4.766842 7.606867 4.292403 47 H 13.148093 11.227603 4.714401 11.628741 2.464818 48 H 10.444480 10.192809 6.321582 9.266680 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958952311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3428 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2353 2247. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000132 -0.000002938 -0.000001628 2 9 -0.000000020 -0.000002289 -0.000001026 3 9 0.000000179 0.000001164 -0.000001361 4 8 0.000000007 0.000001325 0.000000387 5 7 -0.000000299 -0.000001141 0.000002224 6 7 -0.000000108 -0.000000198 -0.000000860 7 7 -0.000000182 0.000000181 0.000003077 8 7 -0.000000210 -0.000001104 0.000003932 9 7 -0.000000056 0.000002521 0.000001575 10 6 0.000000117 0.000000032 -0.000000153 11 6 0.000000115 -0.000000389 -0.000001665 12 6 -0.000000059 -0.000001309 0.000000990 13 6 0.000000097 0.000000352 -0.000000503 14 6 0.000000218 0.000000968 -0.000002782 15 6 0.000000254 -0.000000988 -0.000001544 16 6 -0.000000005 -0.000000826 -0.000000876 17 6 0.000000013 0.000001804 -0.000000504 18 6 -0.000000100 -0.000001021 -0.000000943 19 6 -0.000000073 -0.000000598 -0.000001354 20 6 0.000000130 0.000002092 -0.000000618 21 6 -0.000000231 -0.000001799 0.000002742 22 6 -0.000000022 -0.000002666 -0.000001037 23 6 0.000000152 0.000000906 -0.000001059 24 6 0.000000039 -0.000000305 -0.000000279 25 6 -0.000000291 0.000000093 0.000004158 26 6 0.000000068 -0.000001019 -0.000000372 27 6 0.000000021 0.000001226 0.000000105 28 6 -0.000000114 -0.000000345 0.000000176 29 6 0.000000045 0.000001924 0.000000686 30 6 -0.000000023 0.000001165 0.000000656 31 6 0.000000187 0.000002024 0.000001056 32 1 0.000000052 -0.000001318 -0.000002210 33 1 -0.000000136 -0.000001294 0.000001408 34 1 -0.000000173 -0.000002423 0.000000516 35 1 0.000000230 0.000001888 -0.000002249 36 1 0.000000242 0.000001413 -0.000003005 37 1 0.000000267 0.000000658 -0.000003871 38 1 -0.000000029 0.000001465 0.000001493 39 1 0.000000153 0.000002728 -0.000000004 40 1 0.000000052 -0.000001527 -0.000001566 41 1 0.000000203 0.000003242 -0.000000518 42 1 -0.000000293 -0.000002921 0.000002206 43 1 -0.000000060 -0.000003509 -0.000000993 44 1 -0.000000271 0.000000976 0.000004965 45 1 -0.000000062 -0.000002217 -0.000000752 46 1 0.000000075 0.000001780 0.000000219 47 1 -0.000000043 -0.000000905 0.000000101 48 1 0.000000077 0.000003121 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000047 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= 1.09D-11 DEPred=-2.87D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00332 0.00435 0.00654 0.00781 Eigenvalues --- 0.00915 0.01156 0.01344 0.01516 0.01555 Eigenvalues --- 0.01780 0.01851 0.01947 0.02099 0.02122 Eigenvalues --- 0.02150 0.02158 0.02186 0.02192 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02252 Eigenvalues --- 0.02275 0.02281 0.02290 0.02344 0.02488 Eigenvalues --- 0.02517 0.02799 0.02889 0.03473 0.04062 Eigenvalues --- 0.04731 0.04906 0.05285 0.05541 0.05650 Eigenvalues --- 0.05681 0.05915 0.06084 0.06806 0.06867 Eigenvalues --- 0.07757 0.08191 0.08520 0.09335 0.12679 Eigenvalues --- 0.14778 0.15632 0.15956 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16014 0.16022 Eigenvalues --- 0.16074 0.16110 0.16283 0.16779 0.17446 Eigenvalues --- 0.17843 0.19991 0.21428 0.21988 0.22327 Eigenvalues --- 0.22665 0.23240 0.23515 0.24093 0.24181 Eigenvalues --- 0.24497 0.24865 0.24951 0.25032 0.25131 Eigenvalues --- 0.25891 0.26017 0.26296 0.26887 0.27942 Eigenvalues --- 0.28856 0.29133 0.29496 0.30497 0.31713 Eigenvalues --- 0.32898 0.33539 0.34164 0.34462 0.34556 Eigenvalues --- 0.34572 0.34587 0.34876 0.35251 0.35302 Eigenvalues --- 0.35471 0.35488 0.35566 0.35636 0.35667 Eigenvalues --- 0.35731 0.35939 0.36137 0.36198 0.36547 Eigenvalues --- 0.38185 0.40155 0.41818 0.42372 0.42948 Eigenvalues --- 0.43346 0.44146 0.44979 0.45910 0.46699 Eigenvalues --- 0.46868 0.46984 0.47577 0.47591 0.48029 Eigenvalues --- 0.48310 0.49773 0.50703 0.52271 0.52861 Eigenvalues --- 0.53504 0.54032 0.56764 0.58236 0.62142 Eigenvalues --- 0.64771 0.80971 1.31656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.09736946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01093496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 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2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 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D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000034 0.000004 NO Predicted change in Energy=-2.437229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742418 -1.575317 2.611097 2 9 0 -3.549008 -0.892834 1.752683 3 9 0 -6.948414 -0.977023 -1.461312 4 8 0 -0.786729 0.285422 -1.240545 5 7 0 -2.176564 2.001756 0.771951 6 7 0 1.562162 -1.048765 0.241938 7 7 0 -1.970186 2.735655 -0.340508 8 7 0 -3.793208 3.475040 0.761732 9 7 0 8.674535 0.822568 -1.718233 10 6 0 -1.503635 -0.190096 -0.129159 11 6 0 -0.871360 -1.552370 0.278012 12 6 0 -1.367111 0.826938 1.029330 13 6 0 -2.977652 -0.400928 -0.488539 14 6 0 -0.777686 -2.496313 -0.923323 15 6 0 0.491056 -1.368108 0.894994 16 6 0 -3.933643 -0.747351 0.463658 17 6 0 -3.427267 -0.257160 -1.801623 18 6 0 2.658338 -0.942799 1.073571 19 6 0 -5.271764 -0.946247 0.173254 20 6 0 -4.761819 -0.448897 -2.146722 21 6 0 -3.273776 2.445896 1.406138 22 6 0 2.401158 -1.189194 2.394506 23 6 0 -5.660477 -0.789918 -1.148802 24 6 0 3.961474 -0.574991 0.488683 25 6 0 -2.963008 3.608065 -0.300668 26 6 0 5.147280 -0.667843 1.228126 27 6 0 4.015780 -0.122180 -0.835259 28 6 0 6.361352 -0.307360 0.665637 29 6 0 5.226188 0.239224 -1.407644 30 6 0 6.402980 0.149103 -0.656877 31 6 0 7.661382 0.522254 -1.245557 32 1 0 -1.530180 -1.985205 1.038807 33 1 0 -0.318848 1.128039 1.100274 34 1 0 -1.690826 0.404704 1.980770 35 1 0 -0.106674 -2.071766 -1.670573 36 1 0 -1.762972 -2.646168 -1.370764 37 1 0 -0.385896 -3.465419 -0.607145 38 1 0 -1.007181 1.226941 -1.351386 39 1 0 -2.700802 0.003011 -2.562549 40 1 0 -5.980661 -1.210162 0.947702 41 1 0 -5.109354 -0.338274 -3.166633 42 1 0 -3.640969 1.995478 2.317870 43 1 0 3.078615 -1.157082 3.234630 44 1 0 -3.084621 4.365049 -1.061724 45 1 0 5.127605 -1.037318 2.247940 46 1 0 3.095213 -0.057389 -1.403615 47 1 0 7.278718 -0.382096 1.238627 48 1 0 5.267636 0.592244 -2.431992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542663 4.240033 6.293557 0.000000 5 N 4.969745 3.350237 6.052367 2.987907 0.000000 6 N 2.561669 5.332047 8.679638 3.081412 4.854345 7 N 5.886822 4.476613 6.310542 2.866057 1.348616 8 N 7.035493 4.485526 5.892209 4.818889 2.187283 9 N 9.349408 12.822046 15.728353 9.488532 11.195439 10 C 3.804286 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127210 6.347193 2.385510 3.818291 12 C 3.566921 2.870807 6.372482 2.404665 1.449709 13 C 4.982555 2.364634 4.128574 2.415933 2.829040 14 C 3.956144 4.172814 6.377740 2.799779 5.006340 15 C 1.746747 4.157359 7.813504 2.987879 4.299688 16 C 5.211772 1.353032 3.584286 3.724781 3.277188 17 C 6.212560 3.612754 3.610054 2.753478 3.645578 18 C 2.536694 6.244585 9.935618 4.328066 5.669009 19 C 6.519907 2.337806 2.341775 4.861211 4.316181 20 C 7.362221 4.107719 2.351574 4.142671 4.605204 21 C 5.809638 3.367932 5.782873 4.225870 1.342880 22 C 1.716806 5.992015 10.115674 5.054772 5.811229 23 C 7.466643 3.589917 1.338452 4.991812 4.860081 24 C 3.983417 7.622733 11.090075 5.126009 6.662985 25 C 7.005427 4.981740 6.184949 4.081607 2.085482 26 C 4.705202 8.714999 12.394938 6.497347 7.808556 27 C 4.970300 8.032271 11.015274 4.836785 6.740872 28 C 6.079880 9.986975 13.495267 7.421589 8.845300 29 C 6.288643 9.395387 12.235321 6.015416 7.915674 30 C 6.759826 10.292409 13.422928 7.214649 8.892831 31 C 8.194245 11.690371 14.688108 8.451432 10.151081 32 H 2.793708 2.403864 6.051801 3.302107 4.047825 33 H 3.273684 3.865682 7.412433 2.531472 2.079011 34 H 3.199761 2.277821 6.434232 3.347909 2.061009 35 H 4.393189 4.995820 6.931930 2.490729 5.181115 36 H 4.824823 4.002503 5.448215 3.092608 5.134733 37 H 3.899059 4.710867 7.070245 3.825006 5.915945 38 H 5.158975 4.537574 6.337807 0.973316 2.544869 39 H 6.411981 4.488120 4.496154 2.343315 3.922843 40 H 6.935417 2.581013 2.606579 5.831134 4.981813 41 H 8.315989 5.190557 2.588100 4.773248 5.439618 42 H 5.661328 2.944527 5.835852 4.871683 2.129410 43 H 2.453881 6.796424 11.073645 6.086781 6.607568 44 H 7.963905 5.981795 6.605021 4.685685 3.126034 45 H 4.432967 8.691937 12.632990 6.992748 8.047696 46 H 4.894657 7.403098 10.085807 3.900460 6.063399 47 H 6.784590 10.851947 14.493271 8.464237 9.762320 48 H 7.113977 9.871686 12.354623 6.178109 8.226062 6 7 8 9 10 6 N 0.000000 7 N 5.209469 0.000000 8 N 7.029579 2.255001 0.000000 9 N 7.611176 10.902666 12.985778 0.000000 10 C 3.205329 2.970246 4.412375 10.351125 0.000000 11 C 2.485347 4.469580 5.834898 10.037402 1.556069 12 C 3.566355 2.425563 3.601389 10.410753 1.547609 13 C 4.643620 3.297734 4.153484 11.780601 1.531774 14 C 2.987996 5.397705 6.898539 10.049444 2.544865 15 C 1.294501 4.942170 6.467515 8.865515 2.532862 16 C 5.508528 4.078379 4.235228 12.891526 2.562597 17 C 5.449512 3.635228 4.542468 12.150159 2.549901 18 C 1.380016 6.078971 7.825407 6.863331 4.397174 19 C 6.835040 4.971998 4.698959 14.184699 3.855128 20 C 6.786625 4.604019 4.979417 13.503179 3.841004 21 C 6.079006 2.198654 1.320684 12.456284 3.526895 22 C 2.314559 6.480231 7.924090 7.766406 4.755469 23 C 7.359870 5.167326 5.032564 14.436653 4.321898 24 C 2.458056 6.843429 8.752851 5.388562 5.513373 25 C 6.515954 1.322264 1.354851 12.049933 4.072495 26 C 3.737745 8.043801 9.864752 4.831551 6.804787 27 C 2.835341 6.651601 8.744751 4.834893 5.564812 28 C 4.874569 8.926746 10.836552 3.508617 7.905913 29 C 4.219612 7.691473 9.824775 3.511104 6.863626 30 C 5.067176 8.769279 10.818343 2.596150 7.931462 31 C 6.471570 9.923979 11.998157 1.157623 9.260201 32 H 3.327837 4.937878 5.917123 10.937141 2.141790 33 H 3.002235 2.717940 4.206447 9.429646 2.157013 34 H 3.964599 3.301470 3.915741 11.013535 2.200143 35 H 2.736649 5.324758 7.090394 9.246030 2.805020 36 H 4.026044 5.483465 6.792539 11.004291 2.764259 37 H 3.218088 6.405809 7.851979 10.085274 3.493645 38 H 3.784052 2.055595 4.157061 9.697099 1.936053 39 H 5.210014 3.597028 4.929420 11.436032 2.718803 40 H 7.577489 5.771730 5.174037 15.033761 4.716347 41 H 7.525442 5.224021 5.630778 13.908307 4.716929 42 H 6.375695 3.225888 2.152638 13.012974 3.915722 43 H 3.356719 7.309269 8.648337 7.730730 5.766034 44 H 7.252690 2.101676 2.149233 12.298696 4.911063 45 H 4.091034 8.444764 10.106983 5.636525 7.095190 46 H 2.457827 5.881289 8.038478 5.657044 4.774018 47 H 5.840962 9.887177 11.734243 3.484615 8.890299 48 H 4.855240 7.832917 10.030417 3.488476 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171766 3.063570 1.393056 3.865573 4.488803 17 C 3.540495 3.665215 1.395354 3.578477 4.884588 18 C 3.669232 4.397518 5.873517 4.266996 2.215828 19 C 4.443187 4.373027 2.449141 4.878722 5.823141 20 C 4.715153 4.820696 2.436211 4.643484 6.139193 21 C 4.799000 2.529502 3.432476 6.006853 5.383479 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054975 5.078531 2.790127 5.177285 6.507900 24 C 4.935173 5.536381 7.009759 5.305174 3.583005 25 C 5.598210 3.471376 4.013419 6.513583 6.174339 26 C 6.157040 6.686642 8.308592 6.563327 4.720357 27 C 5.212385 5.775208 7.007568 5.349914 4.119441 28 C 7.349314 7.819721 9.410519 7.634276 5.969771 29 C 6.575054 7.053782 8.279948 6.615454 5.505192 30 C 7.528947 7.979791 9.398251 7.657100 6.297704 31 C 8.912520 9.315665 10.705811 8.968470 7.718096 32 H 1.095536 2.816883 2.633989 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176291 2.632268 34 H 2.720487 1.090097 2.898698 4.205174 3.013699 35 H 2.156733 4.157001 3.525822 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724735 38 H 3.224587 2.440771 2.697632 3.754801 3.745026 39 H 3.719524 3.919079 2.131040 3.554161 4.901278 40 H 5.164353 5.043936 3.425742 5.676784 6.473858 41 H 5.594658 5.741795 3.423487 5.334128 6.994423 42 H 4.941556 2.862910 3.749490 6.235376 5.514700 43 H 4.949762 5.344545 7.149275 5.826935 3.494838 44 H 6.458271 4.454276 4.801512 7.240124 7.034437 45 H 6.335099 6.865988 8.578374 6.859886 4.841227 46 H 4.560322 5.158836 6.151022 4.601997 3.712576 47 H 8.289517 8.732463 10.400797 8.605206 6.867507 48 H 7.044911 7.487035 8.529254 6.954221 6.142275 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623022 6.765459 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754821 1.391721 8.103886 2.426868 0.000000 21 C 3.394189 4.197595 6.839871 4.125360 4.818393 22 C 6.637251 7.242011 1.368109 7.991666 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897037 7.742093 1.474970 9.246080 9.113567 25 C 4.527248 4.172333 7.361958 5.128032 4.806514 26 C 9.113391 9.103345 2.508848 10.476008 10.470329 27 C 8.079069 7.506732 2.481874 9.378415 8.881044 28 C 10.306372 10.094897 3.779219 11.661046 11.474072 29 C 9.400936 8.676630 3.761311 10.682302 10.038926 30 C 10.435756 9.905011 4.267205 11.755363 11.279627 31 C 11.788889 11.129907 5.705715 13.093349 12.493645 32 H 2.764004 3.827939 4.316423 3.978450 4.790755 33 H 4.121785 4.472365 3.626668 5.449166 5.724483 34 H 2.942633 4.214236 4.642629 4.232647 5.214962 35 H 4.577631 3.786331 4.055883 5.598629 4.952858 36 H 3.417956 2.943276 5.331438 4.193488 3.797788 37 H 4.595762 4.579262 4.296019 5.552203 5.533391 38 H 3.969433 2.874384 4.901451 5.023340 4.187875 39 H 3.352741 1.083720 6.544946 3.872409 2.150564 40 H 2.153782 3.871282 8.644052 1.082569 3.411827 41 H 3.837792 2.167775 8.870278 3.398654 1.083160 42 H 3.323683 4.700028 7.061376 3.989062 5.211895 43 H 7.551022 8.276485 2.211950 8.896365 9.535874 44 H 5.402246 4.693578 8.106437 5.875256 5.211937 45 H 9.239803 9.497023 2.735937 10.604692 10.837897 46 H 7.305311 6.537665 2.666695 8.560542 7.901800 47 H 11.245044 11.129997 4.657202 12.608246 12.507581 48 H 9.738729 8.759006 4.631821 10.965091 10.087385 21 22 23 24 25 21 C 0.000000 22 C 6.811433 0.000000 23 C 4.763880 8.815011 0.000000 24 C 7.894068 2.538502 9.762658 0.000000 25 C 2.088158 7.684526 5.228568 8.128314 0.000000 26 C 8.980047 3.028768 11.066721 1.400548 9.295019 27 C 8.047142 3.765224 9.704336 1.400290 7.931204 28 C 10.048106 4.410187 12.167556 2.421230 10.159133 29 C 9.221505 4.947476 10.938264 2.420435 8.923980 30 C 10.157307 5.207356 12.109944 2.792414 9.990647 31 C 11.415321 6.621863 13.386676 4.230941 11.103725 32 H 4.775952 4.234026 4.824282 5.696455 5.927214 33 H 3.249907 3.800400 6.104908 4.647097 3.886483 34 H 2.646204 4.410898 5.194177 5.927446 4.133392 35 H 6.317116 4.857265 5.723644 4.842783 6.503519 36 H 5.993566 5.800002 4.322670 6.365265 6.457602 37 H 6.880175 4.686020 5.939100 5.334326 7.534561 38 H 3.771902 5.611256 5.075621 5.596458 3.255613 39 H 4.695366 7.212749 3.374477 7.350512 4.263950 40 H 4.572106 8.505796 2.162048 9.972972 5.820650 41 H 5.659610 9.383929 2.139944 9.782499 5.328616 42 H 1.081186 6.830469 4.884123 8.231062 3.149097 43 H 7.528460 1.079716 9.783712 2.942532 8.467950 44 H 3.131976 8.537501 5.763359 8.743867 1.080287 45 H 9.133707 2.734605 11.312903 2.160693 9.671247 46 H 7.397646 4.023484 8.789973 2.144554 7.166177 47 H 10.926148 5.077209 13.163924 3.406425 11.098818 48 H 9.545836 5.889423 11.089662 3.405708 9.021154 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808800 6.143343 8.076552 7.522082 8.388423 33 H 5.755006 4.909006 6.846484 6.150371 7.016328 34 H 6.962509 6.385373 8.189883 7.704143 8.516585 35 H 6.162588 4.636083 7.099744 5.818009 6.952369 36 H 7.643271 6.328607 8.696068 7.561429 8.660597 37 H 6.466119 5.532092 7.557689 6.772050 7.691298 38 H 6.936965 5.226534 7.792159 6.311390 7.520277 39 H 8.741376 6.936258 9.624975 8.014161 9.302245 40 H 11.144677 10.212321 12.378202 11.543043 12.560925 41 H 11.163380 9.420726 12.093979 10.500046 11.792804 42 H 9.247386 8.547076 10.396123 9.777032 10.636688 43 H 2.923147 4.302709 4.254187 5.302117 5.282173 44 H 9.916532 8.402512 10.679025 9.285022 10.390028 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341167 0.000000 34 H 9.893776 2.573863 1.783483 0.000000 35 H 8.200748 3.061797 4.238085 4.687723 0.000000 36 H 9.943492 2.509402 4.736683 4.532749 1.778523 37 H 9.003765 2.491902 4.900983 4.835081 1.775137 38 H 8.697802 4.037875 2.548376 3.499530 3.434278 39 H 10.458439 4.277046 4.511725 4.671527 3.439451 40 H 13.925408 4.518382 6.127527 4.698692 6.488563 41 H 12.943057 5.762690 6.580692 6.223673 5.501817 42 H 11.942008 4.683724 3.643004 2.539145 6.703834 43 H 6.625255 5.171887 4.617360 5.172902 5.919774 44 H 11.413915 6.866895 4.775141 5.184956 7.118389 45 H 4.588770 6.832759 5.972417 6.974369 6.619857 46 H 4.605526 5.574599 4.396648 5.879946 3.792237 47 H 2.671227 8.955812 7.747429 9.034520 8.115568 48 H 2.672554 8.056053 6.631198 8.241835 6.046480 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052544 4.605693 2.415217 0.000000 40 H 5.022579 6.229377 5.996731 4.954909 0.000000 41 H 4.444073 6.216194 4.751088 2.506494 4.295011 42 H 6.219145 6.998044 4.581586 5.354655 4.198528 43 H 6.846021 5.664847 6.588539 8.267694 9.343626 44 H 7.141388 8.294938 3.774570 4.628949 6.596046 45 H 7.947545 6.666774 7.464424 9.247002 11.185440 46 H 5.504981 4.936309 4.299054 5.911054 9.446114 47 H 9.679210 8.465226 8.829116 10.685881 13.288395 48 H 7.813000 7.194242 6.398740 7.991261 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138593 0.000000 43 H 10.425423 7.478763 0.000000 44 H 5.536374 4.164859 9.324059 0.000000 45 H 11.601793 9.278504 2.277337 10.372083 0.000000 46 H 8.396549 7.964915 4.766856 7.606918 4.292404 47 H 13.148100 11.227519 4.714392 11.628662 2.464815 48 H 10.444495 10.192817 6.321595 9.266709 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890443 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951321722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2889 1273. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000237 -0.000003020 -0.000001539 2 9 -0.000000115 -0.000002260 -0.000001220 3 9 0.000000176 0.000001186 -0.000001342 4 8 0.000000107 0.000001397 0.000000601 5 7 0.000000263 -0.000000828 0.000002476 6 7 0.000000357 -0.000000185 -0.000001386 7 7 -0.000000327 0.000000396 0.000003238 8 7 -0.000000552 -0.000001297 0.000003901 9 7 0.000000291 0.000002679 0.000001443 10 6 -0.000000151 -0.000000006 -0.000000359 11 6 0.000000074 -0.000000503 -0.000001779 12 6 -0.000000322 -0.000001347 0.000000999 13 6 0.000000168 0.000000397 -0.000000357 14 6 0.000000303 0.000001114 -0.000002701 15 6 -0.000000420 -0.000001034 -0.000001272 16 6 -0.000000138 -0.000000897 -0.000001054 17 6 0.000000218 0.000001784 -0.000000053 18 6 0.000000209 -0.000001153 -0.000000702 19 6 0.000000367 -0.000000552 -0.000001005 20 6 0.000000114 0.000002100 -0.000000603 21 6 -0.000000501 -0.000001889 0.000002897 22 6 -0.000000203 -0.000002412 -0.000001199 23 6 -0.000000056 0.000000839 -0.000001283 24 6 -0.000000103 -0.000000237 -0.000000443 25 6 -0.000000028 0.000000167 0.000003774 26 6 -0.000000364 -0.000001206 -0.000000263 27 6 0.000000058 0.000001083 0.000000630 28 6 0.000000406 -0.000000185 -0.000000122 29 6 0.000000094 0.000002080 0.000000542 30 6 -0.000000009 0.000001147 0.000000835 31 6 -0.000000301 0.000001752 0.000001226 32 1 0.000000103 -0.000001348 -0.000002319 33 1 -0.000000221 -0.000001318 0.000001346 34 1 -0.000000038 -0.000002397 0.000000452 35 1 0.000000187 0.000001848 -0.000002243 36 1 0.000000246 0.000001458 -0.000002991 37 1 0.000000274 0.000000611 -0.000003830 38 1 -0.000000049 0.000001395 0.000001417 39 1 0.000000089 0.000002680 -0.000000090 40 1 -0.000000047 -0.000001517 -0.000001677 41 1 0.000000172 0.000003239 -0.000000541 42 1 -0.000000155 -0.000003024 0.000002237 43 1 -0.000000211 -0.000003503 -0.000001074 44 1 -0.000000199 0.000000968 0.000004914 45 1 -0.000000071 -0.000002220 -0.000000909 46 1 0.000000017 0.000001820 0.000000253 47 1 -0.000000081 -0.000000918 -0.000000023 48 1 0.000000133 0.000003116 0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000090 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= 2.82D-11 DEPred=-2.44D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00293 0.00328 0.00417 0.00638 0.00783 Eigenvalues --- 0.00915 0.01158 0.01346 0.01517 0.01557 Eigenvalues --- 0.01780 0.01851 0.01947 0.02099 0.02123 Eigenvalues --- 0.02151 0.02158 0.02187 0.02191 0.02200 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02289 0.02343 0.02482 Eigenvalues --- 0.02515 0.02799 0.02892 0.03484 0.04061 Eigenvalues --- 0.04735 0.04911 0.05282 0.05539 0.05650 Eigenvalues --- 0.05681 0.05921 0.06077 0.06722 0.06866 Eigenvalues --- 0.07763 0.08124 0.08516 0.09334 0.12678 Eigenvalues --- 0.14772 0.15614 0.15959 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16283 0.16795 0.17446 Eigenvalues --- 0.17859 0.19950 0.21455 0.21985 0.22327 Eigenvalues --- 0.22665 0.23223 0.23511 0.24099 0.24181 Eigenvalues --- 0.24509 0.24876 0.24952 0.25039 0.25131 Eigenvalues --- 0.25871 0.26007 0.26323 0.26916 0.27935 Eigenvalues --- 0.28770 0.29126 0.29498 0.30439 0.31701 Eigenvalues --- 0.32845 0.33527 0.34132 0.34462 0.34557 Eigenvalues --- 0.34573 0.34587 0.34879 0.35246 0.35291 Eigenvalues --- 0.35471 0.35488 0.35565 0.35638 0.35654 Eigenvalues --- 0.35722 0.35939 0.36140 0.36196 0.36541 Eigenvalues --- 0.38172 0.40151 0.41829 0.42363 0.42948 Eigenvalues --- 0.43345 0.44149 0.44938 0.45904 0.46698 Eigenvalues --- 0.46860 0.46967 0.47576 0.47586 0.48046 Eigenvalues --- 0.48303 0.49745 0.50641 0.52188 0.52859 Eigenvalues --- 0.53376 0.54026 0.56737 0.58107 0.62133 Eigenvalues --- 0.64770 0.80851 1.31671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.23850357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.92716540D-03 Quartic linear search produced a step of -0.74912. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09645 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12457 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 -0.00000 -0.00001 -2.87870 D6 -0.79971 0.00000 -0.00000 -0.00000 -0.00001 -0.79972 D7 1.32431 -0.00000 -0.00000 -0.00000 -0.00001 1.32431 D8 3.02915 -0.00000 -0.00002 0.00000 -0.00002 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 -0.00000 0.00000 -0.00000 -1.02243 D11 1.05205 -0.00000 -0.00001 0.00000 -0.00000 1.05205 D12 3.12376 0.00000 -0.00001 0.00000 -0.00000 3.12376 D13 1.96216 -0.00000 -0.00003 0.00000 -0.00002 1.96213 D14 -2.24655 -0.00000 -0.00003 0.00000 -0.00003 -2.24658 D15 -0.17484 -0.00000 -0.00003 0.00000 -0.00003 -0.17487 D16 -0.02135 0.00000 -0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 -0.00000 -0.00000 -0.00000 3.12525 D18 -3.01894 0.00000 0.00002 -0.00000 0.00002 -3.01893 D19 0.12766 0.00000 0.00002 -0.00000 0.00002 0.12768 D20 -0.00420 0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 -0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 -0.00000 0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 -0.00000 0.00000 -0.00737 D29 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 -0.00000 -0.00000 -0.00001 -0.90656 D31 1.24126 -0.00000 -0.00001 -0.00000 -0.00001 1.24125 D32 -2.99129 0.00000 -0.00000 -0.00000 -0.00001 -2.99130 D33 -2.97251 -0.00000 -0.00000 -0.00000 -0.00000 -2.97251 D34 -0.82470 -0.00000 -0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 0.00000 -0.00000 -0.00000 -0.00000 1.22594 D36 1.18727 0.00000 -0.00000 -0.00000 -0.00001 1.18726 D37 -2.94810 -0.00000 -0.00001 -0.00000 -0.00001 -2.94811 D38 -0.89747 0.00000 -0.00000 -0.00000 -0.00001 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 0.00000 0.00001 -2.89775 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26080 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 -0.00000 0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 -0.00000 -0.00000 0.00000 0.00000 -0.92687 D53 2.21864 -0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11030 0.00000 -0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 -0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 -0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 0.00000 -0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 0.00000 -0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 0.00000 -0.00001 -0.00000 -0.00001 1.86289 D64 -1.27582 -0.00000 -0.00001 -0.00000 -0.00001 -1.27583 D65 -2.26157 0.00000 -0.00001 -0.00000 -0.00001 -2.26159 D66 0.88289 -0.00000 -0.00001 -0.00000 -0.00001 0.88288 D67 -0.17224 -0.00000 -0.00001 -0.00000 -0.00001 -0.17225 D68 2.97222 -0.00000 -0.00001 -0.00000 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 -0.00000 0.00000 0.00895 D70 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 0.00000 -0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 -0.00000 0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12512 0.00000 0.00000 0.00000 0.00001 -3.12511 D87 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D88 0.00675 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95254 0.00000 0.00004 0.00000 0.00004 -2.95250 D90 0.18949 0.00000 0.00004 0.00000 0.00004 0.18953 D91 0.19913 0.00000 0.00005 0.00000 0.00005 0.19918 D92 -2.94203 0.00000 0.00005 0.00000 0.00005 -2.94198 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-3.424537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575283 2.611108 2 9 0 -3.549015 -0.892828 1.752684 3 9 0 -6.948405 -0.977029 -1.461327 4 8 0 -0.786724 0.285430 -1.240533 5 7 0 -2.176574 2.001760 0.771958 6 7 0 1.562167 -1.048765 0.241942 7 7 0 -1.970195 2.735661 -0.340501 8 7 0 -3.793245 3.475014 0.761713 9 7 0 8.674542 0.822543 -1.718245 10 6 0 -1.503633 -0.190089 -0.129150 11 6 0 -0.871357 -1.552362 0.278023 12 6 0 -1.367116 0.826946 1.029339 13 6 0 -2.977649 -0.400924 -0.488536 14 6 0 -0.777682 -2.496307 -0.923310 15 6 0 0.491059 -1.368096 0.895003 16 6 0 -3.933644 -0.747348 0.463657 17 6 0 -3.427257 -0.257161 -1.801622 18 6 0 2.658343 -0.942791 1.073574 19 6 0 -5.271762 -0.946247 0.173247 20 6 0 -4.761808 -0.448900 -2.146728 21 6 0 -3.273803 2.445881 1.406128 22 6 0 2.401163 -1.189165 2.394512 23 6 0 -5.660470 -0.789921 -1.148811 24 6 0 3.961479 -0.574992 0.488681 25 6 0 -2.963033 3.608052 -0.300676 26 6 0 5.147291 -0.667886 1.228109 27 6 0 4.015780 -0.122146 -0.835249 28 6 0 6.361364 -0.307409 0.665617 29 6 0 5.226188 0.239252 -1.407636 30 6 0 6.402986 0.149090 -0.656885 31 6 0 7.661388 0.522234 -1.245568 32 1 0 -1.530175 -1.985197 1.038819 33 1 0 -0.318855 1.128052 1.100282 34 1 0 -1.690829 0.404712 1.980780 35 1 0 -0.106672 -2.071761 -1.670562 36 1 0 -1.762969 -2.646165 -1.370750 37 1 0 -0.385889 -3.465412 -0.607131 38 1 0 -1.007182 1.226948 -1.351378 39 1 0 -2.700790 0.003009 -2.562546 40 1 0 -5.980664 -1.210161 0.947692 41 1 0 -5.109337 -0.338281 -3.166640 42 1 0 -3.641000 1.995457 2.317856 43 1 0 3.078619 -1.157039 3.234635 44 1 0 -3.084649 4.365033 -1.061734 45 1 0 5.127620 -1.037393 2.247912 46 1 0 3.095207 -0.057325 -1.403594 47 1 0 7.278735 -0.382178 1.238594 48 1 0 5.267632 0.592300 -2.431976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969733 3.350232 6.052365 2.987907 0.000000 6 N 2.561670 5.332057 8.679638 3.081411 4.854359 7 N 5.886809 4.476608 6.310538 2.866058 1.348616 8 N 7.035484 4.485500 5.892167 4.818880 2.187283 9 N 9.349406 12.822058 15.728348 9.488533 11.195463 10 C 3.804279 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818291 12 C 3.566910 2.870807 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172814 6.377734 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987874 4.299691 16 C 5.211776 1.353031 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244596 9.935618 4.328060 5.669019 19 C 6.519913 2.337806 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605203 21 C 5.809630 3.367910 5.782846 4.225864 1.342880 22 C 1.716806 5.992025 10.115677 5.054760 5.811227 23 C 7.466647 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622744 11.090074 5.126006 6.663002 25 C 7.005416 4.981725 6.184923 4.081601 2.085482 26 C 4.705203 8.715017 12.394939 6.497349 7.808591 27 C 4.970297 8.032276 11.015269 4.836777 6.740870 28 C 6.079880 9.986993 13.495267 7.421592 8.845335 29 C 6.288641 9.395393 12.235315 6.015411 7.915677 30 C 6.759824 10.292420 13.422925 7.214649 8.892852 31 C 8.194243 11.690382 14.688104 8.451432 10.151104 32 H 2.793711 2.403869 6.051805 3.302107 4.047824 33 H 3.273671 3.865685 7.412432 2.531468 2.079010 34 H 3.199751 2.277826 6.434238 3.347908 2.061010 35 H 4.393194 4.995820 6.931921 2.490732 5.181117 36 H 4.824828 4.002498 5.448208 3.092614 5.134732 37 H 3.899069 4.710868 7.070242 3.825007 5.915945 38 H 5.158964 4.537572 6.337803 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606577 5.831134 4.981809 41 H 8.315987 5.190557 2.588100 4.773248 5.439619 42 H 5.661322 2.944498 5.835822 4.871675 2.129410 43 H 2.453881 6.796434 11.073648 6.086766 6.607560 44 H 7.963894 5.981780 6.604992 4.685679 3.126034 45 H 4.432967 8.691958 12.632992 6.992751 8.047741 46 H 4.894653 7.403096 10.085799 3.900443 6.063376 47 H 6.784591 10.851968 14.493272 8.464243 9.762365 48 H 7.113974 9.871688 12.354615 6.178101 8.226054 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902689 12.985820 0.000000 10 C 3.205334 2.970246 4.412363 10.351130 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566368 2.425563 3.601388 10.410770 1.547609 13 C 4.643621 3.297733 4.153459 11.780603 1.531774 14 C 2.987990 5.397707 6.898522 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078375 4.235197 12.891532 2.562598 17 C 5.449509 3.635228 4.542440 12.150155 2.549900 18 C 1.380016 6.078979 7.825423 6.863330 4.397175 19 C 6.835043 4.971994 4.698921 14.184702 3.855128 20 C 6.786622 4.604018 4.979382 13.503172 3.841003 21 C 6.079020 2.198654 1.320684 12.456319 3.526885 22 C 2.314559 6.480225 7.924095 7.766404 4.755466 23 C 7.359869 5.167322 5.032525 14.436650 4.321898 24 C 2.458056 6.843444 8.752877 5.388561 5.513376 25 C 6.515966 1.322263 1.354851 12.049968 4.072487 26 C 3.737742 8.043836 9.864804 4.831551 6.804796 27 C 2.835345 6.651596 8.744754 4.834893 5.564810 28 C 4.874567 8.926781 10.836607 3.508616 7.905922 29 C 4.219614 7.691473 9.824785 3.511104 6.863625 30 C 5.067176 8.769299 10.818379 2.596150 7.931467 31 C 6.471570 9.924001 11.998196 1.157623 9.260206 32 H 3.327837 4.937878 5.917109 10.937141 2.141790 33 H 3.002253 2.717938 4.206453 9.429667 2.157012 34 H 3.964610 3.301471 3.915741 11.013550 2.200144 35 H 2.736643 5.324761 7.090380 9.246026 2.805020 36 H 4.026039 5.483466 6.792515 11.004286 2.764260 37 H 3.218078 6.405811 7.851963 10.085264 3.493645 38 H 3.784057 2.055598 4.157055 9.697108 1.936053 39 H 5.210008 3.597031 4.929399 11.436024 2.718803 40 H 7.577494 5.771724 5.173998 15.033767 4.716347 41 H 7.525436 5.224021 5.630744 13.908296 4.716928 42 H 6.375708 3.225888 2.152638 13.013010 3.915710 43 H 3.356720 7.309257 8.648340 7.730726 5.766028 44 H 7.252702 2.101676 2.149233 12.298732 4.911056 45 H 4.091027 8.444809 10.107049 5.636525 7.095200 46 H 2.457835 5.881261 8.038454 5.657045 4.774009 47 H 5.840959 9.887223 11.734313 3.484613 8.890310 48 H 4.855244 7.832905 10.030413 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823144 20 C 4.715152 4.820697 2.436212 4.643478 6.139191 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486460 6.153446 4.777198 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536394 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013402 6.513573 6.174339 26 C 6.157036 6.686668 8.308597 6.563310 4.720355 27 C 5.212389 5.775208 7.007565 5.349922 4.119444 28 C 7.349312 7.819747 9.410524 7.634261 5.969770 29 C 6.575057 7.053785 8.279946 6.615460 5.505194 30 C 7.528947 7.979806 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898702 4.205174 3.013702 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941544 2.862908 3.749468 6.235358 5.514700 43 H 4.949763 5.344538 7.149272 5.826938 3.494838 44 H 6.458264 4.454275 4.801495 7.240114 7.034436 45 H 6.335091 6.866023 8.578381 6.859859 4.841221 46 H 4.560329 5.158819 6.151013 4.602019 3.712580 47 H 8.289513 8.732497 10.400804 8.605186 6.867505 48 H 7.044916 7.487031 8.529250 6.954235 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765454 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394164 4.197576 6.839887 4.125332 4.818371 22 C 6.637256 7.242006 1.368108 7.991671 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527229 4.172315 7.361970 5.128009 4.806491 26 C 9.113401 9.103343 2.508848 10.476016 10.470326 27 C 8.079069 7.506724 2.481873 9.378414 8.881035 28 C 10.306382 10.094895 3.779219 11.661054 11.474069 29 C 9.400938 8.676622 3.761310 10.682301 10.038918 30 C 10.435761 9.905006 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493638 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942638 4.214240 4.642638 4.232653 5.214967 35 H 4.577627 3.786322 4.055880 5.598622 4.952848 36 H 3.417950 2.943272 5.331435 4.193481 3.797782 37 H 4.595761 4.579258 4.296014 5.552201 5.533386 38 H 3.969430 2.874381 4.901452 5.023336 4.187871 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323653 4.700007 7.061392 3.989029 5.211871 43 H 7.551026 8.276479 2.211950 8.896371 9.535871 44 H 5.402227 4.693558 8.106448 5.875231 5.211912 45 H 9.239815 9.497021 2.735936 10.604702 10.837895 46 H 7.305306 6.537653 2.666694 8.560536 7.901789 47 H 11.245057 11.129996 4.657203 12.608256 12.507579 48 H 9.738727 8.758997 4.631821 10.965087 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763855 8.815013 0.000000 24 C 7.894092 2.538501 9.762657 0.000000 25 C 2.088158 7.684525 5.228544 8.128334 0.000000 26 C 8.980093 3.028771 11.066723 1.400548 9.295064 27 C 8.047146 3.765219 9.704332 1.400289 7.931203 28 C 10.048154 4.410189 12.167558 2.421230 10.159180 29 C 9.221514 4.947472 10.938259 2.420435 8.923985 30 C 10.157338 5.207354 12.109942 2.792413 9.990677 31 C 11.415355 6.621861 13.386673 4.230940 11.103757 32 H 4.775940 4.234028 4.824287 5.696455 5.927206 33 H 3.249913 3.800397 6.104908 4.647114 3.886485 34 H 2.646205 4.410897 5.194183 5.927459 4.133392 35 H 6.317106 4.857267 5.723636 4.842778 6.503511 36 H 5.993547 5.800003 4.322663 6.365261 6.457588 37 H 6.880163 4.686024 5.939097 5.334317 7.534552 38 H 3.771898 5.611248 5.075617 5.596463 3.255609 39 H 4.695353 7.212741 3.374477 7.350504 4.263937 40 H 4.572078 8.505806 2.162048 9.972980 5.820627 41 H 5.659590 9.383924 2.139944 9.782490 5.328594 42 H 1.081186 6.830477 4.884094 8.231086 3.149098 43 H 7.528462 1.079716 9.783714 2.942530 8.467945 44 H 3.131976 8.537499 5.763332 8.743887 1.080287 45 H 9.133768 2.734611 11.312907 2.160692 9.671305 46 H 7.397626 4.023477 8.789965 2.144554 7.166149 47 H 10.926209 5.077212 13.163927 3.406425 11.098879 48 H 9.545832 5.889418 11.089655 3.405707 9.021144 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755040 4.909005 6.846517 6.150375 7.016348 34 H 6.962534 6.385372 8.189907 7.704146 8.516599 35 H 6.162572 4.636093 7.099730 5.818016 6.952364 36 H 7.643255 6.328615 8.696054 7.561435 8.660592 37 H 6.466092 5.532102 7.557664 6.772057 7.691288 38 H 6.936980 5.226527 7.792175 6.311387 7.520284 39 H 8.741370 6.936247 9.624969 8.014150 9.302237 40 H 11.144688 10.212322 12.378213 11.543045 12.560931 41 H 11.163373 9.420714 12.093971 10.500034 11.792794 42 H 9.247433 8.547081 10.396171 9.777043 10.636720 43 H 2.923153 4.302700 4.254190 5.302109 5.282169 44 H 9.916578 8.402509 10.679074 9.285027 10.390058 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339922 3.341167 0.000000 34 H 9.893791 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943487 2.509401 4.736685 4.532748 1.778523 37 H 9.003754 2.491902 4.900986 4.835081 1.775137 38 H 8.697811 4.037876 2.548375 3.499532 3.434279 39 H 10.458430 4.277047 4.511724 4.671530 3.439441 40 H 13.925414 4.518388 6.127529 4.698698 6.488558 41 H 12.943046 5.762692 6.580691 6.223678 5.501805 42 H 11.942042 4.683708 3.643011 2.539145 6.703820 43 H 6.625251 5.171890 4.617351 5.172897 5.919777 44 H 11.413948 6.866887 4.775142 5.184956 7.118380 45 H 4.588771 6.832751 5.972461 6.974402 6.619831 46 H 4.605526 5.574606 4.396627 5.879932 3.792262 47 H 2.671226 8.955807 7.747470 9.034551 8.115548 48 H 2.672554 8.056059 6.631192 8.241831 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415215 0.000000 40 H 5.022572 6.229376 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751084 2.506493 4.295010 42 H 6.219121 6.998027 4.581581 5.354640 4.198495 43 H 6.846024 5.664854 6.588527 8.267684 9.343636 44 H 7.141375 8.294928 3.774566 4.628935 6.596020 45 H 7.947520 6.666733 7.464444 9.246997 11.185454 46 H 5.505002 4.936339 4.299032 5.911040 9.446110 47 H 9.679190 8.465193 8.829137 10.685877 13.288410 48 H 7.813014 7.194260 6.398730 7.991249 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138570 0.000000 43 H 10.425418 7.478770 0.000000 44 H 5.536349 4.164859 9.324052 0.000000 45 H 11.601786 9.278565 2.277354 10.372142 0.000000 46 H 8.396536 7.964897 4.766845 7.606887 4.292403 47 H 13.148093 11.227581 4.714399 11.628726 2.464817 48 H 10.444482 10.192815 6.321585 9.266697 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958084795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000030 -0.000002957 -0.000001645 2 9 -0.000000058 -0.000002264 -0.000001142 3 9 0.000000088 0.000001153 -0.000001386 4 8 0.000000020 0.000001371 0.000000400 5 7 -0.000000265 -0.000001021 0.000002274 6 7 0.000000062 -0.000000150 -0.000001012 7 7 -0.000000194 0.000000194 0.000003227 8 7 -0.000000391 -0.000001163 0.000003913 9 7 0.000000060 0.000002591 0.000001519 10 6 -0.000000048 0.000000004 -0.000000153 11 6 0.000000084 -0.000000432 -0.000001693 12 6 -0.000000148 -0.000001245 0.000001014 13 6 -0.000000006 0.000000296 -0.000000496 14 6 0.000000218 0.000000992 -0.000002766 15 6 -0.000000001 -0.000001023 -0.000001398 16 6 0.000000079 -0.000000817 -0.000000992 17 6 0.000000184 0.000001802 -0.000000252 18 6 0.000000023 -0.000001062 -0.000000818 19 6 0.000000092 -0.000000591 -0.000001194 20 6 0.000000150 0.000002109 -0.000000682 21 6 -0.000000124 -0.000001954 0.000002789 22 6 -0.000000039 -0.000002599 -0.000001101 23 6 0.000000109 0.000000886 -0.000001058 24 6 0.000000012 -0.000000301 -0.000000331 25 6 -0.000000164 0.000000153 0.000004008 26 6 -0.000000061 -0.000001082 -0.000000345 27 6 0.000000050 0.000001207 0.000000241 28 6 0.000000032 -0.000000347 0.000000042 29 6 0.000000094 0.000002014 0.000000704 30 6 0.000000043 0.000001208 0.000000626 31 6 -0.000000100 0.000001869 0.000001195 32 1 0.000000092 -0.000001313 -0.000002256 33 1 -0.000000168 -0.000001304 0.000001410 34 1 -0.000000134 -0.000002395 0.000000467 35 1 0.000000221 0.000001874 -0.000002251 36 1 0.000000264 0.000001431 -0.000002993 37 1 0.000000269 0.000000646 -0.000003863 38 1 0.000000005 0.000001443 0.000001469 39 1 0.000000113 0.000002716 -0.000000023 40 1 0.000000016 -0.000001529 -0.000001590 41 1 0.000000175 0.000003243 -0.000000557 42 1 -0.000000276 -0.000002920 0.000002196 43 1 -0.000000107 -0.000003510 -0.000001042 44 1 -0.000000267 0.000001000 0.000004936 45 1 -0.000000055 -0.000002266 -0.000000813 46 1 0.000000064 0.000001846 0.000000240 47 1 -0.000000055 -0.000000964 0.000000062 48 1 0.000000071 0.000003166 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001450 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 0.000000058 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= -1.86D-11 DEPred=-3.42D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.54380918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 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0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000020 0.000004 NO Predicted change in Energy=-1.546497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575284 2.611112 2 9 0 -3.549014 -0.892821 1.752689 3 9 0 -6.948407 -0.977030 -1.461319 4 8 0 -0.786724 0.285424 -1.240534 5 7 0 -2.176569 2.001765 0.771951 6 7 0 1.562166 -1.048764 0.241944 7 7 0 -1.970185 2.735663 -0.340509 8 7 0 -3.793250 3.475007 0.761686 9 7 0 8.674539 0.822554 -1.718243 10 6 0 -1.503633 -0.190090 -0.129148 11 6 0 -0.871357 -1.552362 0.278028 12 6 0 -1.367113 0.826950 1.029336 13 6 0 -2.977649 -0.400925 -0.488532 14 6 0 -0.777683 -2.496310 -0.923303 15 6 0 0.491059 -1.368095 0.895007 16 6 0 -3.933643 -0.747346 0.463662 17 6 0 -3.427259 -0.257165 -1.801618 18 6 0 2.658344 -0.942791 1.073575 19 6 0 -5.271763 -0.946244 0.173253 20 6 0 -4.761810 -0.448905 -2.146723 21 6 0 -3.273808 2.445879 1.406109 22 6 0 2.401165 -1.189166 2.394514 23 6 0 -5.660471 -0.789923 -1.148805 24 6 0 3.961479 -0.574992 0.488683 25 6 0 -2.963029 3.608048 -0.300696 26 6 0 5.147296 -0.667920 1.228099 27 6 0 4.015774 -0.122109 -0.835235 28 6 0 6.361368 -0.307441 0.665607 29 6 0 5.226181 0.239292 -1.407622 30 6 0 6.402984 0.149095 -0.656882 31 6 0 7.661386 0.522241 -1.245565 32 1 0 -1.530176 -1.985195 1.038825 33 1 0 -0.318852 1.128054 1.100277 34 1 0 -1.690826 0.404720 1.980779 35 1 0 -0.106672 -2.071767 -1.670555 36 1 0 -1.762970 -2.646168 -1.370742 37 1 0 -0.385892 -3.465415 -0.607120 38 1 0 -1.007178 1.226943 -1.351381 39 1 0 -2.700792 0.003002 -2.562544 40 1 0 -5.980664 -1.210156 0.947699 41 1 0 -5.109340 -0.338288 -3.166635 42 1 0 -3.641010 1.995456 2.317835 43 1 0 3.078622 -1.157039 3.234636 44 1 0 -3.084642 4.365026 -1.061758 45 1 0 5.127628 -1.037458 2.247890 46 1 0 3.095197 -0.057263 -1.403571 47 1 0 7.278743 -0.382237 1.238574 48 1 0 5.267621 0.592368 -2.431952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969739 3.350235 6.052368 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081410 4.854356 7 N 5.886813 4.476613 6.310546 2.866058 1.348617 8 N 7.035493 4.485494 5.892147 4.818871 2.187283 9 N 9.349405 12.822055 15.728348 9.488530 11.195451 10 C 3.804282 2.866831 5.660346 1.405436 2.463545 11 C 2.836917 3.127213 6.347194 2.385509 3.818292 12 C 3.566916 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829040 14 C 3.956147 4.172815 6.377735 2.799780 5.006341 15 C 1.746748 4.157366 7.813505 2.987874 4.299690 16 C 5.211778 1.353031 3.584286 3.724781 3.277188 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244596 9.935618 4.328060 5.669018 19 C 6.519915 2.337805 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142671 4.605205 21 C 5.809639 3.367903 5.782831 4.225857 1.342880 22 C 1.716806 5.992026 10.115678 5.054762 5.811230 23 C 7.466648 3.589917 1.338451 4.991813 4.860082 24 C 3.983416 7.622744 11.090074 5.126006 6.662998 25 C 7.005422 4.981725 6.184919 4.081596 2.085483 26 C 4.705203 8.715020 12.394940 6.497354 7.808603 27 C 4.970296 8.032270 11.015268 4.836769 6.740845 28 C 6.079880 9.986996 13.495268 7.421596 8.845344 29 C 6.288639 9.395387 12.235314 6.015404 7.915653 30 C 6.759823 10.292418 13.422925 7.214647 8.892844 31 C 8.194242 11.690380 14.688104 8.451430 10.151094 32 H 2.793712 2.403870 6.051805 3.302107 4.047826 33 H 3.273677 3.865685 7.412433 2.531467 2.079010 34 H 3.199757 2.277827 6.434239 3.347908 2.061010 35 H 4.393192 4.995821 6.931923 2.490731 5.181117 36 H 4.824827 4.002499 5.448209 3.092611 5.134732 37 H 3.899065 4.710868 7.070241 3.825006 5.915946 38 H 5.158966 4.537574 6.337806 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343316 3.922846 40 H 6.935428 2.581014 2.606577 5.831135 4.981813 41 H 8.315988 5.190556 2.588100 4.773247 5.439619 42 H 5.661332 2.944485 5.835799 4.871667 2.129410 43 H 2.453881 6.796436 11.073649 6.086768 6.607563 44 H 7.963899 5.981781 6.604990 4.685674 3.126034 45 H 4.432968 8.691965 12.632993 6.992759 8.047768 46 H 4.894651 7.403085 10.085796 3.900427 6.063333 47 H 6.784592 10.851973 14.493274 8.464249 9.762383 48 H 7.113973 9.871679 12.354613 6.178089 8.226017 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902673 12.985812 0.000000 10 C 3.205332 2.970248 4.412355 10.351128 0.000000 11 C 2.485347 4.469582 5.834880 10.037403 1.556069 12 C 3.566366 2.425563 3.601387 10.410763 1.547609 13 C 4.643620 3.297738 4.153445 11.780601 1.531774 14 C 2.987990 5.397708 6.898512 10.049442 2.544864 15 C 1.294501 4.942171 6.467513 8.865515 2.532862 16 C 5.508533 4.078383 4.235185 12.891530 2.562598 17 C 5.449508 3.635233 4.542421 12.150154 2.549900 18 C 1.380016 6.078975 7.825425 6.863330 4.397176 19 C 6.835043 4.972002 4.698906 14.184700 3.855128 20 C 6.786622 4.604025 4.979361 13.503172 3.841003 21 C 6.079017 2.198654 1.320684 12.456313 3.526878 22 C 2.314560 6.480226 7.924104 7.766402 4.755467 23 C 7.359869 5.167331 5.032506 14.436649 4.321898 24 C 2.458056 6.843437 8.752877 5.388561 5.513376 25 C 6.515961 1.322263 1.354852 12.049954 4.072483 26 C 3.737740 8.043845 9.864824 4.831551 6.804800 27 C 2.835347 6.651565 8.744728 4.834892 5.564803 28 C 4.874566 8.926787 10.836624 3.508616 7.905925 29 C 4.219617 7.691442 9.824759 3.511104 6.863619 30 C 5.067176 8.769286 10.818374 2.596150 7.931465 31 C 6.471570 9.923987 11.998190 1.157623 9.260204 32 H 3.327837 4.937881 5.917105 10.937142 2.141791 33 H 3.002249 2.717935 4.206457 9.429658 2.157012 34 H 3.964609 3.301471 3.915742 11.013543 2.200144 35 H 2.736643 5.324761 7.090371 9.246028 2.805021 36 H 4.026039 5.483468 6.792501 11.004289 2.764259 37 H 3.218081 6.405812 7.851954 10.085270 3.493645 38 H 3.784053 2.055597 4.157047 9.697100 1.936054 39 H 5.210008 3.597035 4.929380 11.436024 2.718803 40 H 7.577494 5.771733 5.173986 15.033766 4.716348 41 H 7.525436 5.224027 5.630721 13.908296 4.716928 42 H 6.375706 3.225888 2.152638 13.013007 3.915702 43 H 3.356720 7.309257 8.648351 7.730723 5.766030 44 H 7.252695 2.101676 2.149234 12.298716 4.911053 45 H 4.091022 8.444833 10.107088 5.636526 7.095208 46 H 2.457840 5.881210 8.038406 5.657044 4.773996 47 H 5.840957 9.887238 11.734343 3.484613 8.890316 48 H 4.855247 7.832859 10.030370 3.488474 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063572 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669231 4.397527 5.873518 4.266992 2.215827 19 C 4.443189 4.373029 2.449141 4.878718 5.823144 20 C 4.715152 4.820697 2.436212 4.643479 6.139191 21 C 4.798986 2.529501 3.432444 6.006832 5.383479 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054976 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536392 7.009760 5.305169 3.583005 25 C 5.598200 3.471374 4.013398 6.513568 6.174337 26 C 6.157033 6.686679 8.308600 6.563301 4.720353 27 C 5.212392 5.775189 7.007560 5.349936 4.119445 28 C 7.349310 7.819755 9.410527 7.634254 5.969769 29 C 6.575060 7.053768 8.279942 6.615472 5.505195 30 C 7.528948 7.979801 9.398252 7.657096 6.297704 31 C 8.912520 9.315676 10.705811 8.968466 7.718096 32 H 1.095536 2.816885 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720490 1.090097 2.898703 4.205176 3.013702 35 H 2.156734 4.157004 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724735 38 H 3.224586 2.440770 2.697632 3.754801 3.745023 39 H 3.719522 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043938 3.425743 5.676782 6.473864 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941538 2.862908 3.749452 6.235349 5.514699 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458261 4.454275 4.801492 7.240108 7.034433 45 H 6.335086 6.866044 8.578385 6.859841 4.841217 46 H 4.560334 5.158787 6.151004 4.602044 3.712583 47 H 8.289510 8.732511 10.400809 8.605174 6.867504 48 H 7.044921 7.487005 8.529243 6.954254 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394153 4.197560 6.839889 4.125319 4.818354 22 C 6.637258 7.242007 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527228 4.172307 7.361969 5.128007 4.806484 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079065 7.506721 2.481873 9.378410 8.881034 28 C 10.306384 10.094897 3.779219 11.661055 11.474071 29 C 9.400933 8.676619 3.761310 10.682298 10.038917 30 C 10.435760 9.905006 4.267204 11.755365 11.279621 31 C 11.788893 11.129901 5.705713 13.093350 12.493638 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472362 3.626679 5.449166 5.724481 34 H 2.942640 4.214240 4.642638 4.232654 5.214968 35 H 4.577628 3.786324 4.055879 5.598624 4.952850 36 H 3.417951 2.943272 5.331434 4.193482 3.797783 37 H 4.595760 4.579258 4.296014 5.552201 5.533386 38 H 3.969433 2.874384 4.901449 5.023339 4.187875 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323635 4.699988 7.061397 3.989008 5.211849 43 H 7.551028 8.276480 2.211949 8.896372 9.535872 44 H 5.402227 4.693552 8.106445 5.875232 5.211907 45 H 9.239820 9.497024 2.735936 10.604705 10.837896 46 H 7.305297 6.537647 2.666693 8.560530 7.901785 47 H 11.245061 11.130000 4.657203 12.608260 12.507581 48 H 9.738720 8.758993 4.631820 10.965082 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763839 8.815014 0.000000 24 C 7.894093 2.538500 9.762658 0.000000 25 C 2.088158 7.684529 5.228540 8.128330 0.000000 26 C 8.980113 3.028772 11.066724 1.400548 9.295079 27 C 8.047123 3.765216 9.704330 1.400289 7.931172 28 C 10.048171 4.410189 12.167559 2.421230 10.159191 29 C 9.221493 4.947469 10.938257 2.420434 8.923954 30 C 10.157335 5.207352 12.109942 2.792413 9.990667 31 C 11.415350 6.621859 13.386673 4.230940 11.103746 32 H 4.775937 4.234028 4.824287 5.696455 5.927205 33 H 3.249917 3.800401 6.104908 4.647111 3.886486 34 H 2.646206 4.410900 5.194184 5.927456 4.133393 35 H 6.317099 4.857264 5.723638 4.842778 6.503506 36 H 5.993536 5.800002 4.322664 6.365261 6.457581 37 H 6.880156 4.686022 5.939096 5.334319 7.534547 38 H 3.771892 5.611248 5.075620 5.596459 3.255603 39 H 4.695339 7.212742 3.374476 7.350504 4.263928 40 H 4.572067 8.505807 2.162047 9.972980 5.820627 41 H 5.659572 9.383925 2.139944 9.782491 5.328586 42 H 1.081186 6.830488 4.884071 8.231089 3.149098 43 H 7.528473 1.079716 9.783715 2.942528 8.467950 44 H 3.131976 8.537502 5.763330 8.743881 1.080287 45 H 9.133803 2.734615 11.312909 2.160692 9.671336 46 H 7.397584 4.023473 8.789961 2.144554 7.166096 47 H 10.926237 5.077214 13.163930 3.406425 11.098902 48 H 9.545796 5.889415 11.089652 3.405707 9.021096 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143350 8.076547 7.522088 8.388423 33 H 5.755053 4.908981 6.846526 6.150353 7.016341 34 H 6.962543 6.385356 8.189914 7.704130 8.516594 35 H 6.162561 4.636107 7.099722 5.818029 6.952365 36 H 7.643246 6.328627 8.696047 7.561446 8.660594 37 H 6.466079 5.532123 7.557655 6.772077 7.691293 38 H 6.936986 5.226508 7.792178 6.311369 7.520278 39 H 8.741373 6.936245 9.624972 8.014149 9.302238 40 H 11.144691 10.212319 12.378215 11.543042 12.560930 41 H 11.163374 9.420714 12.093973 10.500034 11.792794 42 H 9.247454 8.547062 10.396189 9.777025 10.636719 43 H 2.923156 4.302695 4.254192 5.302104 5.282166 44 H 9.916592 8.402476 10.679084 9.284992 10.390045 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341168 0.000000 34 H 9.893785 2.573866 1.783483 0.000000 35 H 8.200745 3.061796 4.238088 4.687726 0.000000 36 H 9.943489 2.509401 4.736683 4.532750 1.778523 37 H 9.003760 2.491901 4.900985 4.835082 1.775137 38 H 8.697804 4.037876 2.548372 3.499531 3.434279 39 H 10.458430 4.277047 4.511723 4.671530 3.439443 40 H 13.925413 4.518388 6.127530 4.698700 6.488559 41 H 12.943046 5.762692 6.580690 6.223678 5.501808 42 H 11.942040 4.683703 3.643016 2.539146 6.703812 43 H 6.625248 5.171890 4.617355 5.172900 5.919775 44 H 11.413934 6.866886 4.775142 5.184957 7.118374 45 H 4.588771 6.832745 5.972487 6.974421 6.619812 46 H 4.605526 5.574611 4.396585 5.879904 3.792292 47 H 2.671225 8.955804 7.747487 9.034564 8.115535 48 H 2.672553 8.056063 6.631160 8.241808 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791465 0.000000 39 H 3.052541 4.605688 2.415218 0.000000 40 H 5.022573 6.229376 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219108 6.998018 4.581575 5.354623 4.198476 43 H 6.846023 5.664852 6.588527 8.267686 9.343638 44 H 7.141368 8.294923 3.774560 4.628926 6.596023 45 H 7.947502 6.666706 7.464456 9.246999 11.185458 46 H 5.505024 4.936377 4.298998 5.911035 9.446104 47 H 9.679178 8.465176 8.829146 10.685880 13.288413 48 H 7.813033 7.194291 6.398704 7.991246 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138548 0.000000 43 H 10.425419 7.478783 0.000000 44 H 5.536342 4.164860 9.324056 0.000000 45 H 11.601786 9.278603 2.277365 10.372173 0.000000 46 H 8.396535 7.964860 4.766838 7.606831 4.292403 47 H 13.148095 11.227610 4.714403 11.628748 2.464818 48 H 10.444481 10.192783 6.321579 9.266643 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961802186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000002922 -0.000001616 2 9 0.000000012 -0.000002330 -0.000000999 3 9 0.000000190 0.000001160 -0.000001366 4 8 0.000000059 0.000001257 0.000000333 5 7 -0.000000411 -0.000001449 0.000002150 6 7 0.000000065 -0.000000184 -0.000000938 7 7 -0.000000054 0.000000249 0.000002937 8 7 0.000000004 -0.000001112 0.000003885 9 7 -0.000000050 0.000002445 0.000001578 10 6 0.000000137 0.000000138 -0.000000165 11 6 0.000000070 -0.000000359 -0.000001727 12 6 0.000000104 -0.000001326 0.000000997 13 6 0.000000106 0.000000362 -0.000000457 14 6 0.000000176 0.000000929 -0.000002780 15 6 0.000000150 -0.000001015 -0.000001425 16 6 0.000000000 -0.000000784 -0.000000825 17 6 -0.000000057 0.000001774 -0.000000639 18 6 -0.000000049 -0.000001025 -0.000000692 19 6 -0.000000125 -0.000000612 -0.000001413 20 6 0.000000153 0.000002095 -0.000000622 21 6 -0.000000365 -0.000001483 0.000002662 22 6 -0.000000037 -0.000002665 -0.000001153 23 6 0.000000166 0.000000920 -0.000001012 24 6 0.000000036 -0.000000320 -0.000000245 25 6 -0.000000549 0.000000032 0.000004424 26 6 0.000000048 -0.000000991 -0.000000392 27 6 0.000000027 0.000001236 0.000000069 28 6 -0.000000225 -0.000000386 0.000000339 29 6 -0.000000065 0.000001863 0.000000631 30 6 -0.000000007 0.000001123 0.000000633 31 6 0.000000284 0.000002186 0.000000994 32 1 0.000000014 -0.000001307 -0.000002150 33 1 -0.000000055 -0.000001283 0.000001452 34 1 -0.000000237 -0.000002450 0.000000540 35 1 0.000000263 0.000001919 -0.000002272 36 1 0.000000231 0.000001409 -0.000003009 37 1 0.000000269 0.000000650 -0.000003861 38 1 -0.000000079 0.000001526 0.000001500 39 1 0.000000174 0.000002757 0.000000006 40 1 0.000000071 -0.000001529 -0.000001544 41 1 0.000000209 0.000003248 -0.000000516 42 1 -0.000000320 -0.000002961 0.000002181 43 1 -0.000000100 -0.000003504 -0.000001070 44 1 -0.000000255 0.000000916 0.000005001 45 1 -0.000000055 -0.000002185 -0.000000741 46 1 0.000000086 0.000001755 0.000000184 47 1 -0.000000015 -0.000000881 0.000000135 48 1 0.000000083 0.000003109 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000094 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= -2.73D-11 DEPred=-1.55D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.77502237D-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= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.675474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575292 2.611102 2 9 0 -3.549013 -0.892834 1.752680 3 9 0 -6.948407 -0.977034 -1.461328 4 8 0 -0.786727 0.285432 -1.240537 5 7 0 -2.176576 2.001757 0.771959 6 7 0 1.562166 -1.048764 0.241939 7 7 0 -1.970203 2.735657 -0.340501 8 7 0 -3.793227 3.475033 0.761741 9 7 0 8.674544 0.822539 -1.718242 10 6 0 -1.503635 -0.190090 -0.129154 11 6 0 -0.871358 -1.552363 0.278016 12 6 0 -1.367117 0.826943 1.029336 13 6 0 -2.977650 -0.400925 -0.488539 14 6 0 -0.777682 -2.496306 -0.923319 15 6 0 0.491058 -1.368098 0.894997 16 6 0 -3.933644 -0.747351 0.463654 17 6 0 -3.427260 -0.257160 -1.801625 18 6 0 2.658342 -0.942791 1.073572 19 6 0 -5.271763 -0.946252 0.173245 20 6 0 -4.761811 -0.448901 -2.146730 21 6 0 -3.273789 2.445892 1.406147 22 6 0 2.401159 -1.189172 2.394509 23 6 0 -5.660472 -0.789925 -1.148813 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963029 3.608062 -0.300660 26 6 0 5.147286 -0.667855 1.228121 27 6 0 4.015784 -0.122175 -0.835259 28 6 0 6.361358 -0.307378 0.665629 29 6 0 5.226192 0.239222 -1.407646 30 6 0 6.402985 0.149089 -0.656883 31 6 0 7.661389 0.522233 -1.245566 32 1 0 -1.530177 -1.985199 1.038810 33 1 0 -0.318856 1.128049 1.100282 34 1 0 -1.690831 0.404706 1.980776 35 1 0 -0.106673 -2.071758 -1.670570 36 1 0 -1.762969 -2.646163 -1.370759 37 1 0 -0.385889 -3.465411 -0.607141 38 1 0 -1.007186 1.226950 -1.351381 39 1 0 -2.700794 0.003013 -2.562549 40 1 0 -5.980662 -1.210168 0.947690 41 1 0 -5.109342 -0.338280 -3.166642 42 1 0 -3.640980 1.995470 2.317878 43 1 0 3.078615 -1.157052 3.234633 44 1 0 -3.084646 4.365045 -1.061716 45 1 0 5.127611 -1.037335 2.247932 46 1 0 3.095215 -0.057376 -1.403612 47 1 0 7.278726 -0.382124 1.238616 48 1 0 5.267640 0.592246 -2.431993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969734 3.350232 6.052367 2.987908 0.000000 6 N 2.561670 5.332054 8.679638 3.081414 4.854358 7 N 5.886812 4.476606 6.310535 2.866057 1.348616 8 N 7.035482 4.485517 5.892206 4.818891 2.187283 9 N 9.349408 12.822057 15.728352 9.488537 11.195466 10 C 3.804280 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127211 6.347192 2.385510 3.818291 12 C 3.566911 2.870807 6.372483 2.404665 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172813 6.377734 2.799781 5.006340 15 C 1.746748 4.157363 7.813504 2.987876 4.299690 16 C 5.211774 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753479 3.645580 18 C 2.536694 6.244593 9.935618 4.328063 5.669018 19 C 6.519910 2.337806 2.341775 4.861211 4.316179 20 C 7.362219 4.107718 2.351574 4.142671 4.605205 21 C 5.809627 3.367925 5.782875 4.225873 1.342880 22 C 1.716806 5.992021 10.115675 5.054764 5.811227 23 C 7.466644 3.589917 1.338452 4.991813 4.860081 24 C 3.983417 7.622742 11.090075 5.126009 6.663001 25 C 7.005416 4.981731 6.184940 4.081608 2.085482 26 C 4.705202 8.715010 12.394939 6.497348 7.808576 27 C 4.970299 8.032278 11.015272 4.836786 6.740886 28 C 6.079881 9.986987 13.495267 7.421591 8.845322 29 C 6.288642 9.395395 12.235319 6.015418 7.915692 30 C 6.759825 10.292418 13.422927 7.214652 8.892853 31 C 8.194244 11.690381 14.688107 8.451435 10.151105 32 H 2.793710 2.403866 6.051802 3.302107 4.047822 33 H 3.273672 3.865683 7.412433 2.531470 2.079011 34 H 3.199751 2.277823 6.434235 3.347908 2.061009 35 H 4.393194 4.995819 6.931921 2.490732 5.181117 36 H 4.824827 4.002498 5.448208 3.092614 5.134733 37 H 3.899067 4.710866 7.070240 3.825008 5.915945 38 H 5.158968 4.537572 6.337802 0.973316 2.544872 39 H 6.411976 4.488120 4.496153 2.343316 3.922847 40 H 6.935422 2.581013 2.606578 5.831134 4.981809 41 H 8.315986 5.190557 2.588100 4.773248 5.439620 42 H 5.661316 2.944521 5.835859 4.871685 2.129410 43 H 2.453880 6.796430 11.073646 6.086771 6.607562 44 H 7.963895 5.981785 6.605009 4.685686 3.126034 45 H 4.432967 8.691948 12.632991 6.992748 8.047715 46 H 4.894655 7.403103 10.085804 3.900459 6.063408 47 H 6.784591 10.851959 14.493271 8.464240 9.762345 48 H 7.113976 9.871693 12.354620 6.178111 8.226079 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902698 12.985813 0.000000 10 C 3.205334 2.970244 4.412375 10.351132 0.000000 11 C 2.485347 4.469579 5.834897 10.037402 1.556069 12 C 3.566366 2.425563 3.601389 10.410771 1.547609 13 C 4.643622 3.297729 4.153482 11.780605 1.531774 14 C 2.987992 5.397705 6.898538 10.049438 2.544865 15 C 1.294501 4.942172 6.467517 8.865515 2.532862 16 C 5.508532 4.078372 4.235221 12.891533 2.562597 17 C 5.449510 3.635224 4.542471 12.150159 2.549900 18 C 1.380016 6.078981 7.825417 6.863331 4.397176 19 C 6.835043 4.971990 4.698952 14.184704 3.855128 20 C 6.786623 4.604015 4.979419 13.503177 3.841003 21 C 6.079018 2.198654 1.320684 12.456313 3.526896 22 C 2.314559 6.480229 7.924087 7.766406 4.755466 23 C 7.359870 5.167319 5.032562 14.436653 4.321898 24 C 2.458056 6.843447 8.752868 5.388562 5.513377 25 C 6.515967 1.322263 1.354851 12.049970 4.072493 26 C 3.737744 8.043824 9.864775 4.831551 6.804792 27 C 2.835341 6.651618 8.744768 4.834893 5.564816 28 C 4.874568 8.926773 10.836580 3.508616 7.905919 29 C 4.219612 7.691494 9.824797 3.511105 6.863630 30 C 5.067175 8.769305 10.818371 2.596150 7.931468 31 C 6.471570 9.924008 11.998189 1.157623 9.260207 32 H 3.327837 4.937875 5.917119 10.937141 2.141790 33 H 3.002250 2.717942 4.206448 9.429669 2.157013 34 H 3.964608 3.301471 3.915740 11.013552 2.200143 35 H 2.736645 5.324760 7.090395 9.246026 2.805020 36 H 4.026040 5.483464 6.792536 11.004286 2.764260 37 H 3.218080 6.405809 7.851977 10.085262 3.493645 38 H 3.784060 2.055597 4.157065 9.697115 1.936053 39 H 5.210011 3.597028 4.929426 11.436030 2.718803 40 H 7.577493 5.771721 5.174028 15.033767 4.716347 41 H 7.525438 5.224018 5.630782 13.908302 4.716928 42 H 6.375704 3.225888 2.152638 13.012999 3.915723 43 H 3.356719 7.309263 8.648331 7.730729 5.766030 44 H 7.252703 2.101676 2.149233 12.298737 4.911061 45 H 4.091031 8.444786 10.107007 5.636524 7.095194 46 H 2.457829 5.881300 8.038488 5.657045 4.774020 47 H 5.840961 9.887206 11.734275 3.484613 8.890305 48 H 4.855241 7.832938 10.030439 3.488477 7.194809 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069123 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171766 3.063570 1.393056 3.865570 4.488805 17 C 3.540493 3.665217 1.395354 3.578472 4.884585 18 C 3.669232 4.397525 5.873518 4.266994 2.215828 19 C 4.443187 4.373028 2.449141 4.878717 5.823142 20 C 4.715151 4.820697 2.436212 4.643477 6.139190 21 C 4.798999 2.529502 3.432477 6.006852 5.383481 22 C 3.914182 4.486460 6.153446 4.777198 2.434962 23 C 5.054974 5.078532 2.790128 5.177279 6.507900 24 C 4.935173 5.536393 7.009761 5.305170 3.583005 25 C 5.598208 3.471376 4.013413 6.513582 6.174340 26 C 6.157038 6.686656 8.308595 6.563320 4.720357 27 C 5.212386 5.775219 7.007570 5.349913 4.119442 28 C 7.349314 7.819737 9.410523 7.634269 5.969771 29 C 6.575055 7.053795 8.279950 6.615451 5.505192 30 C 7.528947 7.979806 9.398254 7.657094 6.297704 31 C 8.912520 9.315682 10.705814 8.968464 7.718096 32 H 1.095536 2.816881 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632271 34 H 2.720486 1.090097 2.898700 4.205172 3.013700 35 H 2.156734 4.157003 3.525818 1.090357 2.726638 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163084 4.697357 4.015267 1.092078 2.724734 38 H 3.224587 2.440773 2.697629 3.754802 3.745027 39 H 3.719521 3.919081 2.131040 3.554156 4.901275 40 H 5.164354 5.043936 3.425742 5.676780 6.473861 41 H 5.594655 5.741796 3.423487 5.334121 6.994420 42 H 4.941555 2.862909 3.749492 6.235373 5.514700 43 H 4.949762 5.344540 7.149272 5.826937 3.494837 44 H 6.458269 4.454276 4.801505 7.240122 7.034438 45 H 6.335097 6.866003 8.578377 6.859877 4.841225 46 H 4.560324 5.158843 6.151022 4.601998 3.712577 47 H 8.289516 8.732481 10.400801 8.605198 6.867507 48 H 7.044912 7.487048 8.529256 6.954219 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394186 4.197600 6.839880 4.125359 4.818399 22 C 6.637254 7.242007 1.368108 7.991668 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742091 1.474970 9.246084 9.113564 25 C 4.527239 4.172331 7.361969 5.128022 4.806510 26 C 9.113397 9.103344 2.508848 10.476012 10.470327 27 C 8.079073 7.506730 2.481874 9.378417 8.881040 28 C 10.306378 10.094896 3.779219 11.661051 11.474070 29 C 9.400941 8.676627 3.761310 10.682304 10.038923 30 C 10.435761 9.905009 4.267205 11.755366 11.279624 31 C 11.788895 11.129906 5.705715 13.093353 12.493642 32 H 2.764005 3.827939 4.316423 3.978452 4.790755 33 H 4.121785 4.472365 3.626678 5.449166 5.724483 34 H 2.942635 4.214238 4.642636 4.232650 5.214965 35 H 4.577627 3.786323 4.055883 5.598622 4.952848 36 H 3.417951 2.943272 5.331437 4.193481 3.797782 37 H 4.595760 4.579258 4.296015 5.552200 5.533386 38 H 3.969429 2.874380 4.901456 5.023336 4.187871 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323683 4.700035 7.061383 3.989064 5.211904 43 H 7.551024 8.276480 2.211950 8.896367 9.535871 44 H 5.402235 4.693573 8.106448 5.875243 5.211930 45 H 9.239809 9.497021 2.735937 10.604697 10.837895 46 H 7.305313 6.537661 2.666694 8.560542 7.901795 47 H 11.245052 11.129996 4.657203 12.608252 12.507580 48 H 9.738733 8.759004 4.631821 10.965092 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811431 0.000000 23 C 4.763883 8.815011 0.000000 24 C 7.894084 2.538501 9.762658 0.000000 25 C 2.088158 7.684524 5.228560 8.128332 0.000000 26 C 8.980067 3.028769 11.066722 1.400548 9.295044 27 C 8.047157 3.765222 9.704335 1.400289 7.931222 28 C 10.048131 4.410188 12.167557 2.421230 10.159163 29 C 9.221524 4.947474 10.938263 2.420435 8.924004 30 C 10.157330 5.207355 12.109944 2.792413 9.990676 31 C 11.415347 6.621863 13.386676 4.230941 11.103758 32 H 4.775949 4.234027 4.824284 5.696455 5.927210 33 H 3.249907 3.800397 6.104909 4.647112 3.886484 34 H 2.646204 4.410897 5.194180 5.927457 4.133392 35 H 6.317117 4.857268 5.723636 4.842780 6.503520 36 H 5.993564 5.800003 4.322662 6.365262 6.457599 37 H 6.880174 4.686023 5.939095 5.334318 7.534560 38 H 3.771905 5.611253 5.075616 5.596467 3.255615 39 H 4.695373 7.212743 3.374477 7.350508 4.263952 40 H 4.572102 8.505802 2.162048 9.972978 5.820638 41 H 5.659617 9.383925 2.139944 9.782494 5.328613 42 H 1.081186 6.830465 4.884129 8.231075 3.149097 43 H 7.528453 1.079716 9.783712 2.942531 8.467944 44 H 3.131976 8.537499 5.763348 8.743887 1.080287 45 H 9.133728 2.734607 11.312905 2.160692 9.671271 46 H 7.397655 4.023481 8.789971 2.144554 7.166188 47 H 10.926175 5.077211 13.163926 3.406425 11.098851 48 H 9.545854 5.889421 11.089661 3.405708 9.021177 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808799 6.143344 8.076551 7.522082 8.388422 33 H 5.755025 4.909020 6.846505 6.150388 7.016348 34 H 6.962522 6.385382 8.189898 7.704155 8.516599 35 H 6.162583 4.636083 7.099738 5.818007 6.952364 36 H 7.643265 6.328606 8.696061 7.561427 8.660593 37 H 6.466106 5.532087 7.557676 6.772043 7.691288 38 H 6.936976 5.226542 7.792172 6.311401 7.520290 39 H 8.741373 6.936254 9.624972 8.014157 9.302242 40 H 11.144683 10.212324 12.378209 11.543047 12.560930 41 H 11.163376 9.420720 12.093974 10.500040 11.792798 42 H 9.247404 8.547088 10.396143 9.777048 10.636708 43 H 2.923149 4.302705 4.254189 5.302114 5.282172 44 H 9.916559 8.402531 10.679057 9.285048 10.390059 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339923 3.341166 0.000000 34 H 9.893792 2.573860 1.783483 0.000000 35 H 8.200744 3.061797 4.238089 4.687724 0.000000 36 H 9.943487 2.509401 4.736685 4.532747 1.778523 37 H 9.003753 2.491902 4.900985 4.835079 1.775137 38 H 8.697817 4.037875 2.548378 3.499532 3.434279 39 H 10.458435 4.277046 4.511726 4.671529 3.439442 40 H 13.925414 4.518384 6.127528 4.698695 6.488557 41 H 12.943051 5.762690 6.580693 6.223676 5.501806 42 H 11.942030 4.683720 3.643003 2.539143 6.703834 43 H 6.625254 5.171889 4.617353 5.172897 5.919777 44 H 11.413951 6.866891 4.775142 5.184955 7.118389 45 H 4.588770 6.832756 5.972435 6.974382 6.619850 46 H 4.605526 5.574601 4.396657 5.879952 3.792239 47 H 2.671226 8.955810 7.747451 9.034537 8.115561 48 H 2.672554 8.056055 6.631213 8.241846 6.046480 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415214 0.000000 40 H 5.022572 6.229374 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751083 2.506494 4.295010 42 H 6.219142 6.998041 4.581589 5.354663 4.198529 43 H 6.846023 5.664852 6.588533 8.267687 9.343631 44 H 7.141385 8.294936 3.774571 4.628949 6.596031 45 H 7.947537 6.666759 7.464434 9.246998 11.185447 46 H 5.504984 4.936309 4.299060 5.911049 9.446115 47 H 9.679202 8.465211 8.829130 10.685878 13.288403 48 H 7.813000 7.194237 6.398751 7.991257 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138602 0.000000 43 H 10.425418 7.478756 0.000000 44 H 5.536368 4.164859 9.324053 0.000000 45 H 11.601788 9.278522 2.277343 10.372109 0.000000 46 H 8.396542 7.964922 4.766852 7.606930 4.292404 47 H 13.148096 11.227543 4.714395 11.628698 2.464816 48 H 10.444488 10.192832 6.321592 9.266734 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890447 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950101343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2824 2631. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000027 -0.000002955 -0.000001710 2 9 -0.000000104 -0.000002221 -0.000001189 3 9 0.000000099 0.000001159 -0.000001366 4 8 0.000000020 0.000001410 0.000000455 5 7 0.000000203 -0.000000749 0.000002483 6 7 0.000000153 -0.000000177 -0.000001063 7 7 -0.000000320 0.000000240 0.000003316 8 7 -0.000000579 -0.000001187 0.000003763 9 7 0.000000081 0.000002710 0.000001493 10 6 -0.000000110 -0.000000130 -0.000000138 11 6 0.000000107 -0.000000459 -0.000001690 12 6 -0.000000338 -0.000001238 0.000001015 13 6 0.000000019 0.000000322 -0.000000651 14 6 0.000000261 0.000001016 -0.000002772 15 6 -0.000000115 -0.000001055 -0.000001277 16 6 -0.000000061 -0.000000897 -0.000000961 17 6 0.000000279 0.000001836 -0.000000068 18 6 -0.000000028 -0.000001070 -0.000000928 19 6 0.000000285 -0.000000568 -0.000001046 20 6 0.000000063 0.000002089 -0.000000638 21 6 -0.000000203 -0.000002200 0.000002771 22 6 -0.000000043 -0.000002557 -0.000001096 23 6 0.000000083 0.000000898 -0.000001229 24 6 -0.000000044 -0.000000269 -0.000000412 25 6 -0.000000069 0.000000226 0.000003911 26 6 -0.000000094 -0.000001096 -0.000000349 27 6 0.000000057 0.000001170 0.000000324 28 6 0.000000143 -0.000000286 0.000000003 29 6 0.000000089 0.000002011 0.000000709 30 6 -0.000000024 0.000001267 0.000000662 31 6 -0.000000104 0.000001655 0.000001230 32 1 0.000000154 -0.000001322 -0.000002311 33 1 -0.000000247 -0.000001325 0.000001342 34 1 -0.000000065 -0.000002376 0.000000463 35 1 0.000000205 0.000001861 -0.000002242 36 1 0.000000273 0.000001442 -0.000002990 37 1 0.000000264 0.000000648 -0.000003866 38 1 0.000000019 0.000001398 0.000001449 39 1 0.000000105 0.000002686 -0.000000042 40 1 -0.000000025 -0.000001528 -0.000001624 41 1 0.000000168 0.000003240 -0.000000562 42 1 -0.000000241 -0.000002905 0.000002280 43 1 -0.000000096 -0.000003504 -0.000000996 44 1 -0.000000251 0.000001014 0.000004915 45 1 -0.000000059 -0.000002258 -0.000000809 46 1 0.000000086 0.000001828 0.000000260 47 1 -0.000000062 -0.000000936 0.000000036 48 1 0.000000093 0.000003142 0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001452 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 0.000000068 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= 4.77D-11 DEPred=-5.68D-11 R=-8.41D-01 Trust test=-8.41D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.19062733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135043D-03 Quartic linear search produced a step of -0.77271. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93040 0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 0.00000 2.07369 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 -0.00000 0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 0.00000 -0.00000 -0.00000 -0.00001 3.12539 D5 -2.87870 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 0.00000 -0.00000 0.00000 1.32431 D8 3.02915 -0.00000 -0.00002 -0.00000 -0.00002 3.02913 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02242 -0.00000 -0.00001 -0.00000 -0.00001 -1.02244 D11 1.05205 -0.00000 -0.00001 -0.00000 -0.00001 1.05204 D12 3.12376 0.00000 -0.00001 -0.00000 -0.00001 3.12375 D13 1.96216 -0.00000 -0.00003 -0.00001 -0.00004 1.96211 D14 -2.24655 -0.00000 -0.00004 -0.00001 -0.00005 -2.24660 D15 -0.17484 -0.00000 -0.00004 -0.00001 -0.00005 -0.17488 D16 -0.02135 0.00000 -0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 0.00000 3.12525 D18 -3.01894 0.00000 0.00002 0.00000 0.00003 -3.01892 D19 0.12766 0.00000 0.00003 0.00001 0.00003 0.12769 D20 -0.00420 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 -0.00000 -0.00000 3.13470 D22 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 -0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12994 -0.00000 -0.00000 0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D30 -0.90656 0.00000 -0.00000 -0.00000 -0.00000 -0.90656 D31 1.24125 -0.00000 -0.00000 -0.00000 -0.00000 1.24125 D32 -2.99130 0.00000 0.00000 -0.00000 -0.00000 -2.99130 D33 -2.97251 0.00000 0.00000 -0.00000 -0.00000 -2.97251 D34 -0.82470 -0.00000 0.00000 -0.00000 -0.00000 -0.82470 D35 1.22594 0.00000 0.00000 -0.00000 -0.00000 1.22594 D36 1.18726 0.00000 -0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 -0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 -0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 -0.00000 -0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94358 -0.00000 -0.00000 0.00000 -0.00000 -2.94358 D43 1.25901 -0.00000 -0.00000 0.00000 0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 -0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 0.00000 -0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 0.00000 -0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 0.00000 -0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 -0.00000 -0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 -0.00000 -0.00000 -0.00000 -0.00001 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05345 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12965 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03472 D60 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86289 0.00000 0.00000 -0.00001 -0.00001 1.86288 D64 -1.27583 0.00000 0.00000 -0.00001 -0.00001 -1.27583 D65 -2.26158 0.00000 0.00000 -0.00001 -0.00001 -2.26159 D66 0.88288 -0.00000 0.00000 -0.00001 -0.00001 0.88288 D67 -0.17225 0.00000 0.00000 -0.00001 -0.00001 -0.17226 D68 2.97221 -0.00000 -0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 -0.00000 0.00000 0.00895 D70 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 -0.00000 0.00000 0.00000 -0.00277 D73 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12512 0.00000 0.00000 0.00000 0.00001 -3.12511 D87 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00004 0.00001 0.00005 -2.95247 D90 0.18950 0.00000 0.00004 0.00001 0.00005 0.18955 D91 0.19914 0.00000 0.00005 0.00001 0.00006 0.19920 D92 -2.94202 0.00000 0.00005 0.00001 0.00006 -2.94196 D93 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00001 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00001 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.214507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575270 2.611112 2 9 0 -3.549012 -0.892832 1.752685 3 9 0 -6.948405 -0.977025 -1.461323 4 8 0 -0.786723 0.285428 -1.240532 5 7 0 -2.176572 2.001761 0.771956 6 7 0 1.562168 -1.048768 0.241943 7 7 0 -1.970189 2.735663 -0.340500 8 7 0 -3.793255 3.475002 0.761696 9 7 0 8.674543 0.822541 -1.718246 10 6 0 -1.503632 -0.190090 -0.129149 11 6 0 -0.871356 -1.552362 0.278026 12 6 0 -1.367114 0.826947 1.029338 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496309 -0.923306 15 6 0 0.491060 -1.368095 0.895005 16 6 0 -3.933642 -0.747350 0.463659 17 6 0 -3.427258 -0.257157 -1.801620 18 6 0 2.658344 -0.942788 1.073575 19 6 0 -5.271761 -0.946248 0.173249 20 6 0 -4.761809 -0.448896 -2.146724 21 6 0 -3.273812 2.445872 1.406115 22 6 0 2.401162 -1.189152 2.394515 23 6 0 -5.660470 -0.789919 -1.148808 24 6 0 3.961479 -0.574992 0.488681 25 6 0 -2.963034 3.608047 -0.300685 26 6 0 5.147294 -0.667905 1.228103 27 6 0 4.015777 -0.122128 -0.835243 28 6 0 6.361367 -0.307428 0.665611 29 6 0 5.226186 0.239270 -1.407631 30 6 0 6.402986 0.149089 -0.656885 31 6 0 7.661389 0.522233 -1.245568 32 1 0 -1.530175 -1.985196 1.038822 33 1 0 -0.318853 1.128053 1.100281 34 1 0 -1.690827 0.404714 1.980780 35 1 0 -0.106670 -2.071765 -1.670557 36 1 0 -1.762968 -2.646166 -1.370747 37 1 0 -0.385892 -3.465414 -0.607124 38 1 0 -1.007178 1.226946 -1.351377 39 1 0 -2.700791 0.003014 -2.562544 40 1 0 -5.980662 -1.210164 0.947694 41 1 0 -5.109339 -0.338273 -3.166636 42 1 0 -3.641015 1.995444 2.317839 43 1 0 3.078618 -1.157018 3.234638 44 1 0 -3.084647 4.365029 -1.061743 45 1 0 5.127624 -1.037427 2.247900 46 1 0 3.095203 -0.057294 -1.403583 47 1 0 7.278740 -0.382211 1.238583 48 1 0 5.267628 0.592330 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542648 4.240033 6.293558 0.000000 5 N 4.969726 3.350237 6.052363 2.987907 0.000000 6 N 2.561670 5.332055 8.679638 3.081412 4.854361 7 N 5.886801 4.476615 6.310542 2.866060 1.348617 8 N 7.035478 4.485498 5.892142 4.818873 2.187284 9 N 9.349406 12.822057 15.728349 9.488533 11.195462 10 C 3.804276 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127209 6.347194 2.385509 3.818291 12 C 3.566903 2.870809 6.372482 2.404664 1.449709 13 C 4.982551 2.364634 4.128574 2.415933 2.829038 14 C 3.956152 4.172809 6.377736 2.799782 5.006340 15 C 1.746748 4.157363 7.813505 2.987874 4.299690 16 C 5.211773 1.353032 3.584286 3.724781 3.277187 17 C 6.212556 3.612753 3.610054 2.753478 3.645575 18 C 2.536693 6.244593 9.935618 4.328058 5.669017 19 C 6.519911 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605199 21 C 5.809625 3.367905 5.782825 4.225858 1.342881 22 C 1.716806 5.992021 10.115676 5.054757 5.811220 23 C 7.466646 3.589918 1.338451 4.991813 4.860078 24 C 3.983416 7.622742 11.090074 5.126005 6.663001 25 C 7.005408 4.981728 6.184914 4.081598 2.085482 26 C 4.705202 8.715017 12.394939 6.497351 7.808598 27 C 4.970297 8.032272 11.015268 4.836773 6.740860 28 C 6.079880 9.986993 13.495268 7.421593 8.845341 29 C 6.288640 9.395389 12.235315 6.015407 7.915668 30 C 6.759823 10.292419 13.422925 7.214648 8.892851 31 C 8.194243 11.690381 14.688104 8.451432 10.151103 32 H 2.793713 2.403864 6.051806 3.302107 4.047823 33 H 3.273664 3.865687 7.412431 2.531467 2.079010 34 H 3.199743 2.277829 6.434237 3.347908 2.061010 35 H 4.393195 4.995817 6.931924 2.490733 5.181118 36 H 4.824831 4.002493 5.448210 3.092612 5.134731 37 H 3.899075 4.710861 7.070242 3.825008 5.915945 38 H 5.158958 4.537574 6.337804 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922841 40 H 6.935424 2.581014 2.606577 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439613 42 H 5.661318 2.944487 5.835793 4.871668 2.129410 43 H 2.453881 6.796430 11.073647 6.086761 6.607550 44 H 7.963885 5.981784 6.604986 4.685676 3.126034 45 H 4.432968 8.691959 12.632992 6.992754 8.047755 46 H 4.894651 7.403090 10.085797 3.900435 6.063356 47 H 6.784592 10.851969 14.493273 8.464245 9.762376 48 H 7.113973 9.871684 12.354614 6.178096 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611177 10.902684 12.985825 0.000000 10 C 3.205334 2.970249 4.412355 10.351130 0.000000 11 C 2.485347 4.469583 5.834880 10.037403 1.556069 12 C 3.566370 2.425563 3.601387 10.410769 1.547609 13 C 4.643622 3.297737 4.153444 11.780603 1.531774 14 C 2.987989 5.397710 6.898513 10.049440 2.544865 15 C 1.294501 4.942171 6.467513 8.865515 2.532861 16 C 5.508533 4.078382 4.235185 12.891531 2.562597 17 C 5.449510 3.635230 4.542418 12.150155 2.549900 18 C 1.380016 6.078974 7.825424 6.863330 4.397174 19 C 6.835043 4.972000 4.698904 14.184702 3.855128 20 C 6.786624 4.604020 4.979356 13.503173 3.841003 21 C 6.079023 2.198654 1.320684 12.456325 3.526878 22 C 2.314560 6.480215 7.924092 7.766403 4.755462 23 C 7.359870 5.167327 5.032502 14.436650 4.321898 24 C 2.458056 6.843440 8.752879 5.388561 5.513376 25 C 6.515967 1.322263 1.354851 12.049967 4.072484 26 C 3.737740 8.043840 9.864818 4.831551 6.804797 27 C 2.835347 6.651581 8.744744 4.834893 5.564807 28 C 4.874566 8.926784 10.836621 3.508616 7.905923 29 C 4.219616 7.691460 9.824778 3.511104 6.863623 30 C 5.067176 8.769294 10.818383 2.596150 7.931467 31 C 6.471571 9.923996 11.998201 1.157623 9.260206 32 H 3.327837 4.937880 5.917102 10.937142 2.141790 33 H 3.002255 2.717935 4.206457 9.429666 2.157012 34 H 3.964612 3.301471 3.915742 11.013549 2.200144 35 H 2.736640 5.324765 7.090374 9.246025 2.805021 36 H 4.026037 5.483469 6.792501 11.004286 2.764259 37 H 3.218078 6.405814 7.851954 10.085268 3.493645 38 H 3.784057 2.055599 4.157049 9.697106 1.936053 39 H 5.210011 3.597030 4.929376 11.436026 2.718803 40 H 7.577494 5.771732 5.173985 15.033767 4.716347 41 H 7.525438 5.224021 5.630715 13.908297 4.716928 42 H 6.375711 3.225888 2.152638 13.013018 3.915701 43 H 3.356719 7.309243 8.648335 7.730723 5.766024 44 H 7.252702 2.101675 2.149233 12.298730 4.911053 45 H 4.091023 8.444819 10.107072 5.636526 7.095203 46 H 2.457839 5.881237 8.038433 5.657045 4.774003 47 H 5.840958 9.887230 11.734334 3.484613 8.890313 48 H 4.855247 7.832885 10.030398 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171766 3.063571 1.393057 3.865568 4.488805 17 C 3.540496 3.665215 1.395354 3.578476 4.884586 18 C 3.669232 4.397525 5.873517 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878716 5.823143 20 C 4.715154 4.820695 2.436212 4.643482 6.139192 21 C 4.798985 2.529501 3.432442 6.006832 5.383479 22 C 3.914182 4.486454 6.153444 4.777200 2.434962 23 C 5.054976 5.078532 2.790128 5.177281 6.507902 24 C 4.935173 5.536393 7.009760 5.305169 3.583005 25 C 5.598201 3.471374 4.013397 6.513570 6.174337 26 C 6.157034 6.686674 8.308598 6.563304 4.720354 27 C 5.212390 5.775199 7.007562 5.349929 4.119445 28 C 7.349311 7.819752 9.410525 7.634257 5.969769 29 C 6.575059 7.053778 8.279944 6.615466 5.505195 30 C 7.528947 7.979806 9.398252 7.657095 6.297704 31 C 8.912520 9.315681 10.705812 8.968465 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632271 34 H 2.720488 1.090097 2.898702 4.205174 3.013701 35 H 2.156734 4.157005 3.525819 1.090357 2.726636 36 H 2.170214 4.240238 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724736 38 H 3.224587 2.440771 2.697631 3.754803 3.745023 39 H 3.719525 3.919079 2.131040 3.554162 4.901276 40 H 5.164355 5.043938 3.425743 5.676778 6.473863 41 H 5.594659 5.741793 3.423487 5.334127 6.994422 42 H 4.941536 2.862908 3.749449 6.235347 5.514698 43 H 4.949763 5.344530 7.149269 5.826942 3.494838 44 H 6.458262 4.454275 4.801492 7.240111 7.034433 45 H 6.335087 6.866033 8.578382 6.859849 4.841218 46 H 4.560332 5.158804 6.151009 4.602032 3.712583 47 H 8.289511 8.732505 10.400806 8.605179 6.867504 48 H 7.044919 7.487020 8.529247 6.954244 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394151 4.197556 6.839888 4.125316 4.818348 22 C 6.637254 7.242005 1.368108 7.991669 8.513459 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742089 1.474970 9.246083 9.113563 25 C 4.527227 4.172304 7.361968 5.128006 4.806479 26 C 9.113402 9.103344 2.508847 10.476016 10.470327 27 C 8.079067 7.506723 2.481873 9.378412 8.881035 28 C 10.306382 10.094896 3.779219 11.661054 11.474070 29 C 9.400935 8.676621 3.761310 10.682299 10.038918 30 C 10.435760 9.905006 4.267204 11.755365 11.279621 31 C 11.788894 11.129902 5.705714 13.093351 12.493639 32 H 2.764006 3.827943 4.316423 3.978454 4.790760 33 H 4.121787 4.472361 3.626678 5.449166 5.724480 34 H 2.942640 4.214239 4.642636 4.232653 5.214966 35 H 4.577627 3.786328 4.055879 5.598623 4.952853 36 H 3.417948 2.943276 5.331435 4.193480 3.797786 37 H 4.595757 4.579262 4.296017 5.552198 5.533390 38 H 3.969432 2.874381 4.901448 5.023338 4.187872 39 H 3.352741 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323633 4.699984 7.061396 3.989004 5.211843 43 H 7.551023 8.276476 2.211949 8.896368 9.535869 44 H 5.402227 4.693549 8.106444 5.875230 5.211902 45 H 9.239816 9.497022 2.735935 10.604702 10.837895 46 H 7.305301 6.537650 2.666694 8.560533 7.901787 47 H 11.245058 11.129998 4.657203 12.608257 12.507580 48 H 9.738724 8.758996 4.631821 10.965085 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811437 0.000000 23 C 4.763833 8.815012 0.000000 24 C 7.894096 2.538500 9.762657 0.000000 25 C 2.088158 7.684518 5.228536 8.128333 0.000000 26 C 8.980108 3.028772 11.066723 1.400548 9.295073 27 C 8.047138 3.765217 9.704331 1.400289 7.931189 28 C 10.048168 4.410189 12.167558 2.421230 10.159189 29 C 9.221509 4.947470 10.938258 2.420434 8.923974 30 C 10.157343 5.207353 12.109942 2.792413 9.990675 31 C 11.415360 6.621860 13.386673 4.230940 11.103756 32 H 4.775933 4.234029 4.824288 5.696455 5.927203 33 H 3.249918 3.800390 6.104907 4.647113 3.886485 34 H 2.646206 4.410891 5.194183 5.927458 4.133392 35 H 6.317100 4.857267 5.723639 4.842777 6.503509 36 H 5.993535 5.800005 4.322664 6.365260 6.457582 37 H 6.880154 4.686030 5.939097 5.334320 7.534549 38 H 3.771893 5.611241 5.075618 5.596459 3.255606 39 H 4.695334 7.212740 3.374477 7.350504 4.263923 40 H 4.572065 8.505804 2.162048 9.972979 5.820626 41 H 5.659565 9.383924 2.139944 9.782491 5.328579 42 H 1.081186 6.830478 4.884065 8.231092 3.149098 43 H 7.528458 1.079716 9.783712 2.942529 8.467934 44 H 3.131976 8.537490 5.763326 8.743884 1.080287 45 H 9.133790 2.734614 11.312907 2.160692 9.671322 46 H 7.397608 4.023474 8.789963 2.144554 7.166124 47 H 10.926229 5.077214 13.163929 3.406425 11.098893 48 H 9.545820 5.889416 11.089654 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808794 6.143349 8.076548 7.522087 8.388423 33 H 5.755047 4.908994 6.846523 6.150367 7.016347 34 H 6.962538 6.385365 8.189911 7.704140 8.516598 35 H 6.162564 4.636099 7.099723 5.818021 6.952363 36 H 7.643250 6.328620 8.696049 7.561440 8.660592 37 H 6.466086 5.532115 7.557661 6.772068 7.691292 38 H 6.936982 5.226517 7.792176 6.311378 7.520281 39 H 8.741372 6.936247 9.624971 8.014150 9.302238 40 H 11.144688 10.212320 12.378213 11.543043 12.560930 41 H 11.163374 9.420715 12.093972 10.500035 11.792795 42 H 9.247450 8.547076 10.396187 9.777040 10.636727 43 H 2.923155 4.302696 4.254191 5.302105 5.282167 44 H 9.916586 8.402494 10.679081 9.285013 10.390055 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339921 3.341167 0.000000 34 H 9.893790 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238090 4.687725 0.000000 36 H 9.943487 2.509402 4.736684 4.532748 1.778523 37 H 9.003758 2.491901 4.900987 4.835080 1.775137 38 H 8.697809 4.037875 2.548372 3.499531 3.434281 39 H 10.458431 4.277051 4.511721 4.671529 3.439450 40 H 13.925413 4.518386 6.127530 4.698700 6.488557 41 H 12.943047 5.762695 6.580688 6.223677 5.501813 42 H 11.942050 4.683698 3.643017 2.539146 6.703812 43 H 6.625248 5.171891 4.617341 5.172889 5.919777 44 H 11.413946 6.866885 4.775141 5.184956 7.118379 45 H 4.588771 6.832746 5.972474 6.974411 6.619819 46 H 4.605526 5.574610 4.396608 5.879919 3.792277 47 H 2.671226 8.955805 7.747480 9.034558 8.115539 48 H 2.672554 8.056062 6.631179 8.241822 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052548 4.605694 2.415214 0.000000 40 H 5.022570 6.229371 5.996730 4.954909 0.000000 41 H 4.444073 6.216194 4.751084 2.506494 4.295010 42 H 6.219105 6.998015 4.581576 5.354618 4.198472 43 H 6.846027 5.664862 6.588517 8.267682 9.343634 44 H 7.141370 8.294926 3.774563 4.628922 6.596022 45 H 7.947509 6.666719 7.464448 9.246998 11.185454 46 H 5.505013 4.936360 4.299015 5.911038 9.446107 47 H 9.679183 8.465185 8.829141 10.685879 13.288410 48 H 7.813023 7.194277 6.398719 7.991248 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138541 0.000000 43 H 10.425416 7.478770 0.000000 44 H 5.536335 4.164859 9.324040 0.000000 45 H 11.601786 9.278590 2.277362 10.372158 0.000000 46 H 8.396536 7.964882 4.766840 7.606861 4.292403 47 H 13.148095 11.227603 4.714401 11.628739 2.464818 48 H 10.444482 10.192806 6.321580 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890463 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5964499871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3036 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000049 -0.000002944 -0.000001639 2 9 -0.000000085 -0.000002232 -0.000001146 3 9 0.000000023 0.000001137 -0.000001411 4 8 0.000000017 0.000001414 0.000000426 5 7 -0.000000499 -0.000001093 0.000002099 6 7 -0.000000047 -0.000000074 -0.000000967 7 7 -0.000000311 0.000000066 0.000003203 8 7 -0.000000426 -0.000001122 0.000003896 9 7 0.000000051 0.000002566 0.000001519 10 6 -0.000000020 -0.000000035 -0.000000103 11 6 0.000000102 -0.000000475 -0.000001690 12 6 -0.000000100 -0.000001176 0.000001078 13 6 -0.000000069 0.000000286 -0.000000517 14 6 0.000000215 0.000001033 -0.000002754 15 6 0.000000031 -0.000000993 -0.000001463 16 6 0.000000179 -0.000000802 -0.000001033 17 6 0.000000218 0.000001808 -0.000000194 18 6 0.000000029 -0.000001005 -0.000000864 19 6 0.000000021 -0.000000589 -0.000001229 20 6 0.000000161 0.000002101 -0.000000706 21 6 0.000000162 -0.000001943 0.000003007 22 6 -0.000000022 -0.000002712 -0.000001091 23 6 0.000000185 0.000000890 -0.000000983 24 6 -0.000000013 -0.000000320 -0.000000379 25 6 -0.000000058 0.000000244 0.000003955 26 6 -0.000000057 -0.000000965 -0.000000318 27 6 0.000000071 0.000001085 0.000000234 28 6 0.000000070 -0.000000314 -0.000000058 29 6 0.000000173 0.000002009 0.000000735 30 6 0.000000044 0.000001190 0.000000632 31 6 -0.000000174 0.000001882 0.000001237 32 1 0.000000125 -0.000001334 -0.000002281 33 1 -0.000000223 -0.000001274 0.000001458 34 1 -0.000000154 -0.000002411 0.000000435 35 1 0.000000206 0.000001865 -0.000002258 36 1 0.000000271 0.000001425 -0.000002991 37 1 0.000000281 0.000000649 -0.000003874 38 1 0.000000037 0.000001417 0.000001449 39 1 0.000000094 0.000002694 -0.000000021 40 1 0.000000024 -0.000001528 -0.000001579 41 1 0.000000176 0.000003230 -0.000000561 42 1 -0.000000293 -0.000002922 0.000002185 43 1 -0.000000080 -0.000003539 -0.000001013 44 1 -0.000000286 0.000001023 0.000004917 45 1 -0.000000058 -0.000002244 -0.000000784 46 1 0.000000070 0.000001844 0.000000238 47 1 -0.000000078 -0.000000950 0.000000066 48 1 0.000000065 0.000003137 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001450 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 0.000000062 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= -1.00D-10 DEPred=-2.21D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.61299050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.464639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575293 2.611104 2 9 0 -3.549013 -0.892816 1.752688 3 9 0 -6.948410 -0.977038 -1.461315 4 8 0 -0.786729 0.285425 -1.240541 5 7 0 -2.176568 2.001763 0.771951 6 7 0 1.562165 -1.048763 0.241940 7 7 0 -1.970194 2.735658 -0.340512 8 7 0 -3.793232 3.475025 0.761714 9 7 0 8.674542 0.822552 -1.718234 10 6 0 -1.503635 -0.190091 -0.129155 11 6 0 -0.871358 -1.552363 0.278018 12 6 0 -1.367112 0.826947 1.029331 13 6 0 -2.977652 -0.400926 -0.488535 14 6 0 -0.777682 -2.496308 -0.923315 15 6 0 0.491057 -1.368097 0.895000 16 6 0 -3.933644 -0.747344 0.463661 17 6 0 -3.427263 -0.257170 -1.801621 18 6 0 2.658341 -0.942792 1.073573 19 6 0 -5.271764 -0.946245 0.173255 20 6 0 -4.761814 -0.448913 -2.146723 21 6 0 -3.273790 2.445892 1.406129 22 6 0 2.401160 -1.189173 2.394510 23 6 0 -5.660474 -0.789928 -1.148803 24 6 0 3.961477 -0.574991 0.488683 25 6 0 -2.963027 3.608056 -0.300682 26 6 0 5.147290 -0.667895 1.228109 27 6 0 4.015778 -0.122132 -0.835243 28 6 0 6.361363 -0.307416 0.665620 29 6 0 5.226187 0.239269 -1.407627 30 6 0 6.402985 0.149095 -0.656878 31 6 0 7.661388 0.522242 -1.245559 32 1 0 -1.530177 -1.985200 1.038813 33 1 0 -0.318850 1.128052 1.100269 34 1 0 -1.690822 0.404717 1.980774 35 1 0 -0.106672 -2.071761 -1.670566 36 1 0 -1.762969 -2.646165 -1.370756 37 1 0 -0.385890 -3.465413 -0.607136 38 1 0 -1.007184 1.226944 -1.351387 39 1 0 -2.700798 0.002995 -2.562549 40 1 0 -5.980663 -1.210155 0.947703 41 1 0 -5.109346 -0.338300 -3.166636 42 1 0 -3.640981 1.995473 2.317861 43 1 0 3.078617 -1.157052 3.234633 44 1 0 -3.084645 4.365035 -1.061742 45 1 0 5.127619 -1.037412 2.247908 46 1 0 3.095205 -0.057303 -1.403586 47 1 0 7.278734 -0.382193 1.238595 48 1 0 5.267630 0.592326 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542657 4.240033 6.293558 0.000000 5 N 4.969738 3.350229 6.052373 2.987908 0.000000 6 N 2.561670 5.332056 8.679638 3.081414 4.854353 7 N 5.886817 4.476603 6.310543 2.866057 1.348616 8 N 7.035488 4.485500 5.892188 4.818883 2.187283 9 N 9.349406 12.822054 15.728355 9.488538 11.195452 10 C 3.804282 2.866831 5.660346 1.405436 2.463545 11 C 2.836916 3.127217 6.347191 2.385509 3.818293 12 C 3.566915 2.870805 6.372486 2.404664 1.449709 13 C 4.982553 2.364633 4.128575 2.415933 2.829041 14 C 3.956147 4.172823 6.377735 2.799777 5.006341 15 C 1.746748 4.157366 7.813503 2.987877 4.299689 16 C 5.211774 1.353031 3.584286 3.724781 3.277186 17 C 6.212555 3.612753 3.610055 2.753478 3.645586 18 C 2.536693 6.244593 9.935618 4.328066 5.669015 19 C 6.519909 2.337805 2.341775 4.861211 4.316182 20 C 7.362217 4.107718 2.351574 4.142671 4.605211 21 C 5.809632 3.367910 5.782864 4.225866 1.342880 22 C 1.716806 5.992021 10.115674 5.054768 5.811228 23 C 7.466642 3.589917 1.338452 4.991813 4.860086 24 C 3.983416 7.622741 11.090076 5.126012 6.662995 25 C 7.005422 4.981722 6.184936 4.081603 2.085482 26 C 4.705202 8.715013 12.394940 6.497356 7.808588 27 C 4.970297 8.032272 11.015273 4.836780 6.740857 28 C 6.079880 9.986989 13.495270 7.421599 8.845331 29 C 6.288641 9.395389 12.235321 6.015414 7.915663 30 C 6.759824 10.292416 13.422930 7.214654 8.892843 31 C 8.194243 11.690378 14.688110 8.451437 10.151093 32 H 2.793710 2.403876 6.051800 3.302107 4.047828 33 H 3.273680 3.865683 7.412435 2.531467 2.079010 34 H 3.199752 2.277825 6.434241 3.347908 2.061010 35 H 4.393192 4.995828 6.931925 2.490728 5.181116 36 H 4.824826 4.002511 5.448210 3.092608 5.134734 37 H 3.899065 4.710878 7.070240 3.825004 5.915946 38 H 5.158971 4.537571 6.337806 0.973316 2.544871 39 H 6.411975 4.488119 4.496153 2.343316 3.922854 40 H 6.935421 2.581013 2.606578 5.831134 4.981812 41 H 8.315984 5.190556 2.588100 4.773247 5.439628 42 H 5.661321 2.944501 5.835845 4.871678 2.129409 43 H 2.453881 6.796430 11.073645 6.086775 6.607563 44 H 7.963901 5.981776 6.605005 4.685681 3.126034 45 H 4.432967 8.691955 12.632991 6.992759 8.047744 46 H 4.894653 7.403092 10.085804 3.900443 6.063358 47 H 6.784591 10.851965 14.493274 8.464250 9.762364 48 H 7.113974 9.871684 12.354623 6.178102 8.226036 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611177 10.902684 12.985805 0.000000 10 C 3.205333 2.970246 4.412366 10.351131 0.000000 11 C 2.485347 4.469581 5.834890 10.037403 1.556069 12 C 3.566362 2.425563 3.601388 10.410761 1.547609 13 C 4.643622 3.297733 4.153467 11.780606 1.531774 14 C 2.987991 5.397704 6.898527 10.049441 2.544864 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508533 4.078374 4.235204 12.891532 2.562598 17 C 5.449510 3.635232 4.542456 12.150162 2.549900 18 C 1.380016 6.078978 7.825418 6.863330 4.397176 19 C 6.835043 4.971994 4.698933 14.184704 3.855128 20 C 6.786623 4.604024 4.979402 13.503181 3.841003 21 C 6.079013 2.198654 1.320684 12.456304 3.526889 22 C 2.314560 6.480231 7.924094 7.766404 4.755468 23 C 7.359870 5.167326 5.032544 14.436656 4.321898 24 C 2.458056 6.843442 8.752867 5.388561 5.513377 25 C 6.515962 1.322263 1.354851 12.049958 4.072489 26 C 3.737742 8.043838 9.864798 4.831550 6.804797 27 C 2.835345 6.651586 8.744738 4.834892 5.564809 28 C 4.874567 8.926783 10.836599 3.508616 7.905924 29 C 4.219615 7.691463 9.824768 3.511104 6.863625 30 C 5.067176 8.769294 10.818366 2.596150 7.931467 31 C 6.471570 9.923996 11.998182 1.157623 9.260206 32 H 3.327837 4.937879 5.917115 10.937142 2.141791 33 H 3.002244 2.717939 4.206451 9.429655 2.157012 34 H 3.964602 3.301471 3.915742 11.013538 2.200144 35 H 2.736644 5.324758 7.090384 9.246028 2.805020 36 H 4.026040 5.483463 6.792523 11.004289 2.764259 37 H 3.218081 6.405809 7.851968 10.085267 3.493645 38 H 3.784057 2.055597 4.157058 9.697109 1.936053 39 H 5.210010 3.597038 4.929415 11.436035 2.718803 40 H 7.577493 5.771724 5.174008 15.033767 4.716347 41 H 7.525437 5.224028 5.630767 13.908307 4.716928 42 H 6.375700 3.225888 2.152638 13.012990 3.915715 43 H 3.356720 7.309265 8.648339 7.730725 5.766031 44 H 7.252698 2.101676 2.149233 12.298725 4.911057 45 H 4.091026 8.444817 10.107049 5.636525 7.095203 46 H 2.457836 5.881244 8.038434 5.657044 4.774006 47 H 5.840959 9.887227 11.734308 3.484613 8.890313 48 H 4.855245 7.832889 10.030391 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171769 3.063571 1.393056 3.865576 4.488805 17 C 3.540491 3.665218 1.395353 3.578468 4.884584 18 C 3.669232 4.397523 5.873518 4.266993 2.215828 19 C 4.443189 4.373029 2.449141 4.878722 5.823142 20 C 4.715148 4.820700 2.436212 4.643475 6.139189 21 C 4.798995 2.529501 3.432465 6.006846 5.383478 22 C 3.914182 4.486461 6.153446 4.777196 2.434962 23 C 5.054974 5.078535 2.790128 5.177281 6.507899 24 C 4.935173 5.536388 7.009762 5.305170 3.583005 25 C 5.598205 3.471375 4.013407 6.513575 6.174339 26 C 6.157035 6.686666 8.308599 6.563308 4.720355 27 C 5.212390 5.775196 7.007566 5.349928 4.119444 28 C 7.349312 7.819743 9.410527 7.634260 5.969769 29 C 6.575059 7.053773 8.279948 6.615465 5.505194 30 C 7.528948 7.979798 9.398255 7.657096 6.297704 31 C 8.912521 9.315673 10.705815 8.968466 7.718096 32 H 1.095536 2.816887 2.633989 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632270 34 H 2.720489 1.090097 2.898703 4.205176 3.013698 35 H 2.156734 4.157002 3.525821 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224586 2.440771 2.697631 3.754799 3.745026 39 H 3.719517 3.919084 2.131040 3.554148 4.901273 40 H 5.164357 5.043938 3.425743 5.676787 6.473862 41 H 5.594652 5.741799 3.423487 5.334116 6.994418 42 H 4.941550 2.862908 3.749479 6.235367 5.514697 43 H 4.949762 5.344541 7.149273 5.826936 3.494838 44 H 6.458266 4.454276 4.801500 7.240115 7.034436 45 H 6.335090 6.866024 8.578382 6.859855 4.841220 46 H 4.560331 5.158804 6.151015 4.602027 3.712581 47 H 8.289512 8.732495 10.400807 8.605184 6.867505 48 H 7.044918 7.487016 8.529252 6.954242 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394172 4.197590 6.839879 4.125345 4.818388 22 C 6.637254 7.242007 1.368108 7.991668 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742092 1.474970 9.246084 9.113566 25 C 4.527232 4.172326 7.361968 5.128015 4.806506 26 C 9.113400 9.103347 2.508848 10.476015 10.470330 27 C 8.079069 7.506729 2.481873 9.378415 8.881041 28 C 10.306381 10.094900 3.779219 11.661053 11.474074 29 C 9.400938 8.676628 3.761310 10.682303 10.038925 30 C 10.435761 9.905012 4.267204 11.755367 11.279627 31 C 11.788895 11.129909 5.705714 13.093353 12.493646 32 H 2.764008 3.827935 4.316423 3.978453 4.790752 33 H 4.121786 4.472364 3.626675 5.449167 5.724484 34 H 2.942640 4.214242 4.642630 4.232655 5.214970 35 H 4.577633 3.786323 4.055881 5.598628 4.952849 36 H 3.417959 2.943266 5.331435 4.193488 3.797778 37 H 4.595766 4.579254 4.296015 5.552205 5.533382 38 H 3.969431 2.874385 4.901455 5.023338 4.187875 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323666 4.700023 7.061382 3.989046 5.211891 43 H 7.551023 8.276480 2.211950 8.896366 9.535870 44 H 5.402229 4.693569 8.106448 5.875237 5.211926 45 H 9.239814 9.497024 2.735936 10.604700 10.837897 46 H 7.305306 6.537658 2.666694 8.560538 7.901795 47 H 11.245056 11.130001 4.657203 12.608256 12.507584 48 H 9.738727 8.759004 4.631821 10.965090 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763871 8.815011 0.000000 24 C 7.894082 2.538500 9.762659 0.000000 25 C 2.088158 7.684528 5.228556 8.128330 0.000000 26 C 8.980086 3.028771 11.066724 1.400548 9.295064 27 C 8.047129 3.765219 9.704336 1.400289 7.931190 28 C 10.048145 4.410189 12.167560 2.421230 10.159179 29 C 9.221497 4.947471 10.938264 2.420435 8.923972 30 C 10.157324 5.207353 12.109946 2.792413 9.990669 31 C 11.415340 6.621860 13.386678 4.230940 11.103748 32 H 4.775947 4.234027 4.824282 5.696455 5.927210 33 H 3.249911 3.800401 6.104910 4.647106 3.886484 34 H 2.646205 4.410893 5.194186 5.927449 4.133393 35 H 6.317110 4.857266 5.723640 4.842780 6.503512 36 H 5.993556 5.800002 4.322665 6.365262 6.457591 37 H 6.880168 4.686021 5.939096 5.334319 7.534554 38 H 3.771900 5.611255 5.075620 5.596465 3.255610 39 H 4.695367 7.212744 3.374476 7.350510 4.263950 40 H 4.572088 8.505801 2.162048 9.972978 5.820631 41 H 5.659608 9.383924 2.139944 9.782495 5.328611 42 H 1.081186 6.830470 4.884114 8.231072 3.149098 43 H 7.528459 1.079716 9.783711 2.942529 8.467950 44 H 3.131976 8.537504 5.763343 8.743884 1.080287 45 H 9.133765 2.734611 11.312906 2.160692 9.671310 46 H 7.397606 4.023476 8.789970 2.144554 7.166131 47 H 10.926202 5.077213 13.163929 3.406425 11.098880 48 H 9.545811 5.889417 11.089662 3.405707 9.021126 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755037 4.908988 6.846512 6.150359 7.016337 34 H 6.962527 6.385358 8.189899 7.704132 8.516587 35 H 6.162570 4.636099 7.099729 5.818021 6.952366 36 H 7.643254 6.328620 8.696053 7.561440 8.660594 37 H 6.466090 5.532110 7.557663 6.772064 7.691292 38 H 6.936986 5.226525 7.792180 6.311385 7.520286 39 H 8.741376 6.936255 9.624977 8.014159 9.302246 40 H 11.144686 10.212322 12.378211 11.543045 12.560930 41 H 11.163378 9.420722 12.093978 10.500044 11.792803 42 H 9.247421 8.547062 10.396157 9.777023 10.636702 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916580 8.402498 10.679075 9.285015 10.390052 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339910 3.341171 0.000000 34 H 9.893779 2.573868 1.783483 0.000000 35 H 8.200746 3.061796 4.238083 4.687724 0.000000 36 H 9.943489 2.509401 4.736682 4.532752 1.778523 37 H 9.003758 2.491901 4.900984 4.835083 1.775137 38 H 8.697813 4.037876 2.548373 3.499531 3.434276 39 H 10.458440 4.277041 4.511726 4.671533 3.439438 40 H 13.925414 4.518387 6.127529 4.698700 6.488565 41 H 12.943056 5.762684 6.580693 6.223682 5.501805 42 H 11.942023 4.683717 3.643008 2.539144 6.703826 43 H 6.625250 5.171889 4.617357 5.172894 5.919775 44 H 11.413941 6.866890 4.775142 5.184956 7.118380 45 H 4.588770 6.832749 5.972464 6.974398 6.619827 46 H 4.605526 5.574608 4.396604 5.879916 3.792273 47 H 2.671225 8.955806 7.747468 9.034545 8.115546 48 H 2.672553 8.056060 6.631171 8.241815 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791463 0.000000 39 H 3.052530 4.605680 2.415220 0.000000 40 H 5.022582 6.229382 5.996729 4.954909 0.000000 41 H 4.444060 6.216181 4.751089 2.506493 4.295010 42 H 6.219134 6.998035 4.581584 5.354654 4.198511 43 H 6.846022 5.664851 6.588535 8.267688 9.343630 44 H 7.141376 8.294929 3.774567 4.628948 6.596024 45 H 7.947516 6.666726 7.464452 9.247002 11.185450 46 H 5.505010 4.936351 4.299025 5.911047 9.446111 47 H 9.679188 8.465190 8.829144 10.685884 13.288407 48 H 7.813021 7.194271 6.398725 7.991258 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138591 0.000000 43 H 10.425418 7.478762 0.000000 44 H 5.536367 4.164860 9.324059 0.000000 45 H 11.601788 9.278557 2.277356 10.372150 0.000000 46 H 8.396544 7.964877 4.766844 7.606870 4.292403 47 H 13.148099 11.227569 4.714400 11.628730 2.464817 48 H 10.444493 10.192792 6.321584 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954506410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1424 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000053 -0.000002931 -0.000001674 2 9 0.000000004 -0.000002348 -0.000001119 3 9 0.000000201 0.000001189 -0.000001346 4 8 0.000000102 0.000001334 0.000000345 5 7 -0.000000206 -0.000001266 0.000002136 6 7 0.000000167 -0.000000221 -0.000001026 7 7 0.000000078 0.000000457 0.000003289 8 7 -0.000000277 -0.000001134 0.000003879 9 7 -0.000000004 0.000002570 0.000001542 10 6 -0.000000016 0.000000171 -0.000000177 11 6 0.000000063 -0.000000323 -0.000001676 12 6 0.000000024 -0.000001254 0.000001031 13 6 0.000000116 0.000000362 -0.000000525 14 6 0.000000217 0.000000910 -0.000002809 15 6 0.000000055 -0.000001091 -0.000001292 16 6 -0.000000085 -0.000000799 -0.000000794 17 6 0.000000064 0.000001750 -0.000000474 18 6 -0.000000066 -0.000001086 -0.000000759 19 6 0.000000118 -0.000000617 -0.000001210 20 6 0.000000114 0.000002112 -0.000000623 21 6 -0.000000397 -0.000001760 0.000002619 22 6 -0.000000054 -0.000002569 -0.000001122 23 6 0.000000051 0.000000892 -0.000001172 24 6 0.000000033 -0.000000306 -0.000000265 25 6 -0.000000452 -0.000000106 0.000004190 26 6 0.000000000 -0.000001096 -0.000000368 27 6 0.000000009 0.000001268 0.000000132 28 6 -0.000000127 -0.000000442 0.000000366 29 6 -0.000000145 0.000001945 0.000000609 30 6 -0.000000021 0.000001193 0.000000644 31 6 0.000000296 0.000001993 0.000001011 32 1 0.000000034 -0.000001283 -0.000002179 33 1 -0.000000084 -0.000001357 0.000001432 34 1 -0.000000185 -0.000002429 0.000000479 35 1 0.000000244 0.000001901 -0.000002242 36 1 0.000000241 0.000001419 -0.000002998 37 1 0.000000257 0.000000645 -0.000003843 38 1 -0.000000102 0.000001467 0.000001481 39 1 0.000000162 0.000002779 -0.000000006 40 1 0.000000021 -0.000001530 -0.000001583 41 1 0.000000181 0.000003266 -0.000000531 42 1 -0.000000337 -0.000002966 0.000002182 43 1 -0.000000120 -0.000003471 -0.000001062 44 1 -0.000000245 0.000000938 0.000004975 45 1 -0.000000051 -0.000002231 -0.000000805 46 1 0.000000080 0.000001813 0.000000228 47 1 0.000000001 -0.000000934 0.000000085 48 1 0.000000093 0.000003175 0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000089 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= 7.32D-11 DEPred=-1.46D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.24563162D-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= 2.99135041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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-0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.218940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575257 2.611122 2 9 0 -3.549018 -0.892843 1.752681 3 9 0 -6.948395 -0.977029 -1.461344 4 8 0 -0.786716 0.285437 -1.240516 5 7 0 -2.176586 2.001763 0.771963 6 7 0 1.562170 -1.048763 0.241948 7 7 0 -1.970192 2.735669 -0.340490 8 7 0 -3.793282 3.474990 0.761681 9 7 0 8.674544 0.822525 -1.718265 10 6 0 -1.503632 -0.190084 -0.129138 11 6 0 -0.871354 -1.552355 0.278039 12 6 0 -1.367125 0.826952 1.029352 13 6 0 -2.977644 -0.400922 -0.488532 14 6 0 -0.777681 -2.496305 -0.923290 15 6 0 0.491064 -1.368085 0.895016 16 6 0 -3.933642 -0.747356 0.463654 17 6 0 -3.427248 -0.257150 -1.801619 18 6 0 2.658349 -0.942784 1.073577 19 6 0 -5.271759 -0.946256 0.173236 20 6 0 -4.761797 -0.448890 -2.146732 21 6 0 -3.273839 2.445864 1.406107 22 6 0 2.401171 -1.189143 2.394519 23 6 0 -5.660462 -0.789921 -1.148822 24 6 0 3.961484 -0.574993 0.488679 25 6 0 -2.963046 3.608044 -0.300688 26 6 0 5.147303 -0.667921 1.228093 27 6 0 4.015777 -0.122119 -0.835242 28 6 0 6.361374 -0.307449 0.665597 29 6 0 5.226185 0.239275 -1.407634 30 6 0 6.402989 0.149079 -0.656896 31 6 0 7.661391 0.522218 -1.245584 32 1 0 -1.530171 -1.985187 1.038838 33 1 0 -0.318866 1.128062 1.100303 34 1 0 -1.690845 0.404718 1.980790 35 1 0 -0.106671 -2.071762 -1.670544 36 1 0 -1.762968 -2.646164 -1.370728 37 1 0 -0.385889 -3.465408 -0.607106 38 1 0 -1.007174 1.226955 -1.351362 39 1 0 -2.700778 0.003028 -2.562539 40 1 0 -5.980663 -1.210178 0.947676 41 1 0 -5.109322 -0.338263 -3.166645 42 1 0 -3.641050 1.995431 2.317824 43 1 0 3.078630 -1.157007 3.234640 44 1 0 -3.084654 4.365025 -1.061748 45 1 0 5.127636 -1.037452 2.247886 46 1 0 3.095200 -0.057273 -1.403576 47 1 0 7.278751 -0.382244 1.238562 48 1 0 5.267624 0.592344 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723053 4.678976 0.000000 4 O 4.542642 4.240034 6.293558 0.000000 5 N 4.969732 3.350242 6.052358 2.987906 0.000000 6 N 2.561670 5.332061 8.679636 3.081406 4.854371 7 N 5.886800 4.476623 6.310543 2.866060 1.348617 8 N 7.035489 4.485500 5.892118 4.818866 2.187284 9 N 9.349405 12.822068 15.728338 9.488527 11.195483 10 C 3.804277 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127205 6.347195 2.385509 3.818291 12 C 3.566908 2.870811 6.372479 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829035 14 C 3.956152 4.172795 6.377729 2.799787 5.006339 15 C 1.746748 4.157368 7.813508 2.987868 4.299695 16 C 5.211784 1.353031 3.584286 3.724782 3.277188 17 C 6.212561 3.612753 3.610054 2.753478 3.645568 18 C 2.536693 6.244604 9.935620 4.328052 5.669031 19 C 6.519924 2.337806 2.341775 4.861211 4.316178 20 C 7.362227 4.107718 2.351574 4.142671 4.605192 21 C 5.809638 3.367907 5.782805 4.225853 1.342881 22 C 1.716806 5.992036 10.115684 5.054749 5.811233 23 C 7.466657 3.589918 1.338451 4.991813 4.860073 24 C 3.983416 7.622754 11.090072 5.125999 6.663019 25 C 7.005412 4.981734 6.184903 4.081593 2.085482 26 C 4.705202 8.715032 12.394940 6.497346 7.808624 27 C 4.970296 8.032278 11.015260 4.836765 6.740871 28 C 6.079880 9.987008 13.495266 7.421589 8.845368 29 C 6.288639 9.395396 12.235305 6.015400 7.915682 30 C 6.759823 10.292430 13.422918 7.214643 8.892872 31 C 8.194242 11.690392 14.688096 8.451426 10.151124 32 H 2.793714 2.403857 6.051814 3.302108 4.047820 33 H 3.273661 3.865687 7.412430 2.531469 2.079011 34 H 3.199757 2.277829 6.434232 3.347908 2.061010 35 H 4.393194 4.995805 6.931911 2.490738 5.181119 36 H 4.824831 4.002473 5.448200 3.092622 5.134728 37 H 3.899073 4.710847 7.070237 3.825012 5.915944 38 H 5.158952 4.537576 6.337804 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922833 40 H 6.935440 2.581014 2.606577 5.831135 4.981812 41 H 8.315994 5.190557 2.588100 4.773248 5.439605 42 H 5.661337 2.944484 5.835766 4.871662 2.129410 43 H 2.453882 6.796448 11.073657 6.086753 6.607563 44 H 7.963887 5.981790 6.604976 4.685670 3.126034 45 H 4.432968 8.691977 12.632995 6.992750 8.047784 46 H 4.894650 7.403092 10.085787 3.900425 6.063359 47 H 6.784592 10.851987 14.493273 8.464242 9.762407 48 H 7.113973 9.871688 12.354601 6.178088 8.226048 6 7 8 9 10 6 N 0.000000 7 N 5.209486 0.000000 8 N 7.029604 2.255001 0.000000 9 N 7.611177 10.902696 12.985852 0.000000 10 C 3.205336 2.970249 4.412349 10.351133 0.000000 11 C 2.485347 4.469583 5.834875 10.037402 1.556069 12 C 3.566383 2.425563 3.601387 10.410789 1.547609 13 C 4.643621 3.297739 4.153432 11.780600 1.531774 14 C 2.987986 5.397712 6.898503 10.049436 2.544865 15 C 1.294501 4.942171 6.467517 8.865515 2.532861 16 C 5.508535 4.078388 4.235177 12.891534 2.562597 17 C 5.449506 3.635227 4.542396 12.150144 2.549900 18 C 1.380016 6.078979 7.825442 6.863330 4.397176 19 C 6.835044 4.972005 4.698892 14.184701 3.855128 20 C 6.786619 4.604019 4.979330 13.503160 3.841003 21 C 6.079035 2.198654 1.320684 12.456355 3.526872 22 C 2.314560 6.480219 7.924111 7.766403 4.755465 23 C 7.359868 5.167329 5.032480 14.436642 4.321898 24 C 2.458056 6.843448 8.752901 5.388561 5.513378 25 C 6.515971 1.322263 1.354851 12.049984 4.072480 26 C 3.737739 8.043855 9.864852 4.831551 6.804802 27 C 2.835348 6.651583 8.744756 4.834892 5.564807 28 C 4.874565 8.926801 10.836656 3.508616 7.905928 29 C 4.219617 7.691464 9.824793 3.511104 6.863624 30 C 5.067176 8.769305 10.818409 2.596150 7.931469 31 C 6.471570 9.924009 11.998229 1.157623 9.260209 32 H 3.327837 4.937879 5.917095 10.937142 2.141790 33 H 3.002272 2.717934 4.206460 9.429692 2.157013 34 H 3.964629 3.301471 3.915742 11.013576 2.200144 35 H 2.736638 5.324768 7.090365 9.246022 2.805021 36 H 4.026035 5.483472 6.792486 11.004283 2.764259 37 H 3.218074 6.405815 7.851945 10.085261 3.493645 38 H 3.784054 2.055598 4.157043 9.697104 1.936053 39 H 5.210004 3.597024 4.929353 11.436010 2.718803 40 H 7.577496 5.771738 5.173977 15.033769 4.716347 41 H 7.525433 5.224017 5.630684 13.908278 4.716928 42 H 6.375726 3.225888 2.152638 13.013054 3.915694 43 H 3.356720 7.309246 8.648358 7.730722 5.766026 44 H 7.252703 2.101675 2.149234 12.298742 4.911050 45 H 4.091021 8.444838 10.107112 5.636526 7.095208 46 H 2.457841 5.881230 8.038432 5.657044 4.774000 47 H 5.840957 9.887251 11.734376 3.484614 8.890319 48 H 4.855248 7.832885 10.030405 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171764 3.063572 1.393057 3.865557 4.488808 17 C 3.540499 3.665212 1.395353 3.578475 4.884586 18 C 3.669231 4.397541 5.873518 4.266990 2.215827 19 C 4.443187 4.373027 2.449141 4.878705 5.823146 20 C 4.715156 4.820692 2.436212 4.643479 6.139193 21 C 4.798981 2.529501 3.432430 6.006823 5.383485 22 C 3.914182 4.486466 6.153448 4.777198 2.434962 23 C 5.054977 5.078529 2.790128 5.177274 6.507904 24 C 4.935172 5.536412 7.009760 5.305165 3.583005 25 C 5.598197 3.471374 4.013391 6.513565 6.174337 26 C 6.157033 6.686697 8.308601 6.563297 4.720353 27 C 5.212391 5.775213 7.007559 5.349930 4.119445 28 C 7.349310 7.819776 9.410527 7.634249 5.969768 29 C 6.575060 7.053793 8.279940 6.615466 5.505195 30 C 7.528947 7.979826 9.398251 7.657091 6.297704 31 C 8.912520 9.315702 10.705811 8.968461 7.718096 32 H 1.095536 2.816878 2.633996 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176299 2.632276 34 H 2.720489 1.090097 2.898700 4.205173 3.013713 35 H 2.156734 4.157009 3.525811 1.090357 2.726636 36 H 2.170214 4.240237 2.700892 1.092451 3.442054 37 H 2.163084 4.697359 4.015262 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754807 3.745019 39 H 3.719529 3.919076 2.131040 3.554168 4.901274 40 H 5.164353 5.043937 3.425743 5.676765 6.473867 41 H 5.594662 5.741790 3.423487 5.334127 6.994422 42 H 4.941531 2.862908 3.749434 6.235335 5.514707 43 H 4.949763 5.344542 7.149274 5.826940 3.494838 44 H 6.458259 4.454274 4.801487 7.240106 7.034432 45 H 6.335084 6.866058 8.578387 6.859837 4.841216 46 H 4.560334 5.158811 6.151002 4.602038 3.712583 47 H 8.289510 8.732531 10.400810 8.605170 6.867503 48 H 7.044920 7.487032 8.529241 6.954247 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765452 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394143 4.197538 6.839909 4.125304 4.818327 22 C 6.637264 7.242006 1.368108 7.991680 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742083 1.474970 9.246087 9.113557 25 C 4.527227 4.172290 7.361977 5.128003 4.806464 26 C 9.113410 9.103340 2.508847 10.476022 10.470323 27 C 8.079067 7.506713 2.481873 9.378410 8.881024 28 C 10.306390 10.094890 3.779219 11.661059 11.474064 29 C 9.400936 8.676610 3.761310 10.682297 10.038905 30 C 10.435764 9.904997 4.267204 11.755366 11.279611 31 C 11.788898 11.129892 5.705714 13.093351 12.493627 32 H 2.764007 3.827951 4.316423 3.978458 4.790769 33 H 4.121787 4.472360 3.626696 5.449165 5.724478 34 H 2.942637 4.214236 4.642659 4.232650 5.214962 35 H 4.577615 3.786321 4.055876 5.598609 4.952844 36 H 3.417931 2.943278 5.331433 4.193463 3.797785 37 H 4.595747 4.579263 4.296011 5.552188 5.533390 38 H 3.969434 2.874379 4.901444 5.023339 4.187871 39 H 3.352741 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323619 4.699963 7.061423 3.988984 5.211818 43 H 7.551035 8.276478 2.211949 8.896381 9.535873 44 H 5.402228 4.693536 8.106450 5.875229 5.211887 45 H 9.239827 9.497021 2.735935 10.604711 10.837894 46 H 7.305298 6.537638 2.666693 8.560527 7.901774 47 H 11.245068 11.129994 4.657203 12.608264 12.507575 48 H 9.738722 8.758982 4.631821 10.965079 10.087358 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763815 8.815019 0.000000 24 C 7.894121 2.538500 9.762656 0.000000 25 C 2.088158 7.684527 5.228526 8.128346 0.000000 26 C 8.980143 3.028772 11.066724 1.400548 9.295095 27 C 8.047154 3.765216 9.704324 1.400289 7.931194 28 C 10.048205 4.410189 12.167557 2.421230 10.159212 29 C 9.221528 4.947469 10.938250 2.420434 8.923980 30 C 10.157371 5.207352 12.109936 2.792413 9.990692 31 C 11.415390 6.621859 13.386666 4.230940 11.103774 32 H 4.775926 4.234029 4.824295 5.696455 5.927199 33 H 3.249921 3.800399 6.104906 4.647136 3.886486 34 H 2.646206 4.410914 5.194179 5.927483 4.133392 35 H 6.317094 4.857265 5.723626 4.842773 6.503505 36 H 5.993520 5.800004 4.322654 6.365257 6.457576 37 H 6.880147 4.686025 5.939092 5.334313 7.534544 38 H 3.771888 5.611236 5.075618 5.596457 3.255600 39 H 4.695316 7.212737 3.374477 7.350495 4.263905 40 H 4.572056 8.505818 2.162048 9.972985 5.820626 41 H 5.659542 9.383925 2.139944 9.782482 5.328560 42 H 1.081186 6.830508 4.884040 8.231123 3.149098 43 H 7.528484 1.079716 9.783722 2.942528 8.467945 44 H 3.131976 8.537496 5.763318 8.743893 1.080287 45 H 9.133830 2.734615 11.312911 2.160692 9.671349 46 H 7.397612 4.023472 8.789954 2.144554 7.166118 47 H 10.926272 5.077215 13.163929 3.406426 11.098923 48 H 9.545832 5.889414 11.089642 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755074 4.909014 6.846552 6.150388 7.016373 34 H 6.962569 6.385384 8.189942 7.704161 8.516624 35 H 6.162557 4.636100 7.099717 5.818021 6.952359 36 H 7.643242 6.328621 8.696042 7.561440 8.660588 37 H 6.466073 5.532115 7.557648 6.772067 7.691284 38 H 6.936982 5.226511 7.792177 6.311374 7.520280 39 H 8.741363 6.936233 9.624961 8.014135 9.302225 40 H 11.144698 10.212321 12.378222 11.543043 12.560934 41 H 11.163366 9.420701 12.093962 10.500018 11.792780 42 H 9.247492 8.547096 10.396231 9.777064 10.636762 43 H 2.923156 4.302694 4.254192 5.302103 5.282166 44 H 9.916604 8.402493 10.679100 9.285015 10.390066 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339948 3.341161 0.000000 34 H 9.893817 2.573856 1.783483 0.000000 35 H 8.200739 3.061796 4.238100 4.687728 0.000000 36 H 9.943483 2.509401 4.736687 4.532742 1.778523 37 H 9.003751 2.491901 4.900991 4.835080 1.775137 38 H 8.697808 4.037876 2.548375 3.499531 3.434286 39 H 10.458417 4.277059 4.511720 4.671526 3.439448 40 H 13.925417 4.518388 6.127529 4.698697 6.488543 41 H 12.943030 5.762705 6.580686 6.223672 5.501805 42 H 11.942086 4.683688 3.643021 2.539146 6.703803 43 H 6.625247 5.171892 4.617348 5.172912 5.919776 44 H 11.413958 6.866882 4.775142 5.184956 7.118373 45 H 4.588771 6.832744 5.972502 6.974444 6.619808 46 H 4.605526 5.574611 4.396620 5.879931 3.792284 47 H 2.671225 8.955804 7.747510 9.034593 8.115530 48 H 2.672554 8.056063 6.631198 8.241839 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946220 4.791470 0.000000 39 H 3.052560 4.605701 2.415210 0.000000 40 H 5.022550 6.229359 5.996732 4.954909 0.000000 41 H 4.444076 6.216197 4.751082 2.506493 4.295010 42 H 6.219085 6.998004 4.581571 5.354599 4.198455 43 H 6.846025 5.664858 6.588511 8.267679 9.343651 44 H 7.141365 8.294921 3.774557 4.628903 6.596024 45 H 7.947499 6.666701 7.464450 9.246991 11.185468 46 H 5.505019 4.936368 4.299004 5.911023 9.446103 47 H 9.679174 8.465169 8.829144 10.685869 13.288422 48 H 7.813026 7.194280 6.398712 7.991231 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138514 0.000000 43 H 10.425418 7.478805 0.000000 44 H 5.536315 4.164860 9.324047 0.000000 45 H 11.601781 9.278638 2.277367 10.372181 0.000000 46 H 8.396520 7.964890 4.766837 7.606849 4.292403 47 H 13.148085 11.227654 4.714404 11.628764 2.464819 48 H 10.444462 10.192823 6.321577 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890463 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963198895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3160 2883. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000166 -0.000002889 -0.000001612 2 9 -0.000000090 -0.000002238 -0.000000945 3 9 0.000000072 0.000001118 -0.000001399 4 8 -0.000000087 0.000001286 0.000000479 5 7 -0.000000357 -0.000000886 0.000002286 6 7 -0.000000097 -0.000000184 -0.000000737 7 7 -0.000000409 -0.000000067 0.000003040 8 7 -0.000000313 -0.000001178 0.000003883 9 7 -0.000000043 0.000002465 0.000001581 10 6 0.000000150 -0.000000182 -0.000000196 11 6 0.000000088 -0.000000396 -0.000001775 12 6 -0.000000047 -0.000001233 0.000000991 13 6 -0.000000099 0.000000300 -0.000000551 14 6 0.000000174 0.000000993 -0.000002782 15 6 0.000000205 -0.000000953 -0.000001598 16 6 0.000000209 -0.000000834 -0.000001091 17 6 0.000000125 0.000001885 -0.000000283 18 6 -0.000000012 -0.000000937 -0.000000897 19 6 -0.000000152 -0.000000586 -0.000001371 20 6 0.000000178 0.000002096 -0.000000685 21 6 0.000000027 -0.000001913 0.000002755 22 6 0.000000041 -0.000002739 -0.000001122 23 6 0.000000223 0.000000947 -0.000000945 24 6 0.000000027 -0.000000320 -0.000000321 25 6 -0.000000072 0.000000307 0.000004186 26 6 -0.000000023 -0.000000978 -0.000000458 27 6 0.000000078 0.000001206 0.000000182 28 6 -0.000000133 -0.000000314 0.000000005 29 6 0.000000174 0.000001919 0.000000810 30 6 0.000000030 0.000001162 0.000000584 31 6 -0.000000041 0.000002060 0.000001144 32 1 0.000000099 -0.000001349 -0.000002248 33 1 -0.000000188 -0.000001228 0.000001414 34 1 -0.000000183 -0.000002451 0.000000554 35 1 0.000000234 0.000001888 -0.000002263 36 1 0.000000282 0.000001401 -0.000002989 37 1 0.000000297 0.000000667 -0.000003904 38 1 0.000000054 0.000001459 0.000001507 39 1 0.000000116 0.000002663 -0.000000015 40 1 0.000000054 -0.000001536 -0.000001546 41 1 0.000000198 0.000003224 -0.000000535 42 1 -0.000000308 -0.000002893 0.000002197 43 1 -0.000000069 -0.000003537 -0.000001004 44 1 -0.000000312 0.000001026 0.000004958 45 1 -0.000000040 -0.000002239 -0.000000719 46 1 0.000000088 0.000001803 0.000000224 47 1 -0.000000048 -0.000000936 0.000000112 48 1 0.000000067 0.000003122 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001450 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 0.000000065 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= -9.09D-12 DEPred=-3.22D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.82443979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Quartic linear search produced a step of -0.41046. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93040 0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 -0.00000 0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 -0.00000 0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 0.00000 -0.00000 0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 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D10 -1.02244 0.00000 0.00001 -0.00000 0.00000 -1.02244 D11 1.05204 0.00000 0.00001 -0.00000 0.00000 1.05204 D12 3.12375 0.00000 0.00001 -0.00000 0.00000 3.12375 D13 1.96210 0.00000 0.00001 -0.00000 0.00001 1.96212 D14 -2.24661 0.00000 0.00001 0.00000 0.00001 -2.24659 D15 -0.17489 0.00000 0.00001 0.00000 0.00001 -0.17488 D16 -0.02136 -0.00000 0.00000 -0.00000 0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01891 -0.00000 -0.00001 -0.00000 -0.00001 -3.01892 D19 0.12769 -0.00000 -0.00001 -0.00000 -0.00001 0.12768 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 -0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 -0.00000 0.00000 3.13114 D26 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 -0.00000 -0.00000 0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 -0.00000 -0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 0.00000 0.00001 -0.00000 0.00001 -0.90657 D31 1.24124 0.00000 0.00001 -0.00000 0.00001 1.24125 D32 -2.99131 0.00000 0.00001 -0.00000 0.00001 -2.99130 D33 -2.97252 0.00000 0.00001 -0.00000 0.00001 -2.97252 D34 -0.82471 0.00000 0.00001 -0.00000 0.00001 -0.82471 D35 1.22593 0.00000 0.00001 -0.00000 0.00001 1.22593 D36 1.18725 0.00000 0.00001 -0.00000 0.00000 1.18726 D37 -2.94812 0.00000 0.00001 -0.00000 0.00001 -2.94811 D38 -0.89748 -0.00000 0.00001 -0.00000 0.00000 -0.89748 D39 1.29234 -0.00000 -0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 0.00000 0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 -0.00000 -0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 -0.00000 -0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 -0.00000 -0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03431 0.00000 0.00000 -0.00000 0.00000 -3.03431 D49 0.11119 0.00000 0.00001 -0.00000 0.00000 0.11120 D50 1.19179 0.00000 0.00000 -0.00000 0.00000 1.19180 D51 -1.94589 0.00000 0.00001 -0.00000 0.00001 -1.94588 D52 -0.92687 0.00000 0.00000 -0.00000 0.00000 -0.92687 D53 2.21863 0.00000 0.00001 -0.00000 0.00000 2.21864 D54 1.11030 -0.00000 -0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 -0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 -0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 -0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 -0.00000 -0.00000 -0.00000 3.12964 D59 1.03472 -0.00000 -0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 0.00000 -0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 -0.00000 -0.00000 -0.00000 -1.03489 D63 1.86288 0.00000 0.00000 -0.00000 0.00000 1.86289 D64 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0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 -0.00000 0.00000 3.13802 D88 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 -0.00001 -0.00000 -0.00001 -2.95248 D90 0.18956 -0.00000 -0.00001 -0.00000 -0.00001 0.18955 D91 0.19921 -0.00000 -0.00001 -0.00000 -0.00002 0.19920 D92 -2.94195 -0.00000 -0.00001 -0.00000 -0.00002 -2.94196 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 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 0.000011 0.000004 NO Predicted change in Energy=-1.724800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575271 2.611115 2 9 0 -3.549017 -0.892834 1.752683 3 9 0 -6.948401 -0.977032 -1.461334 4 8 0 -0.786722 0.285432 -1.240525 5 7 0 -2.176579 2.001763 0.771958 6 7 0 1.562168 -1.048763 0.241945 7 7 0 -1.970192 2.735666 -0.340497 8 7 0 -3.793261 3.475006 0.761694 9 7 0 8.674543 0.822535 -1.718254 10 6 0 -1.503633 -0.190087 -0.129144 11 6 0 -0.871356 -1.552359 0.278031 12 6 0 -1.367121 0.826950 1.029344 13 6 0 -2.977647 -0.400925 -0.488533 14 6 0 -0.777681 -2.496306 -0.923300 15 6 0 0.491061 -1.368090 0.895010 16 6 0 -3.933644 -0.747352 0.463656 17 6 0 -3.427254 -0.257158 -1.801620 18 6 0 2.658346 -0.942787 1.073576 19 6 0 -5.271762 -0.946252 0.173243 20 6 0 -4.761803 -0.448898 -2.146729 21 6 0 -3.273820 2.445875 1.406115 22 6 0 2.401167 -1.189156 2.394515 23 6 0 -5.660467 -0.789924 -1.148816 24 6 0 3.961481 -0.574992 0.488681 25 6 0 -2.963036 3.608051 -0.300684 26 6 0 5.147297 -0.667908 1.228100 27 6 0 4.015777 -0.122126 -0.835243 28 6 0 6.361370 -0.307433 0.665606 29 6 0 5.226185 0.239270 -1.407633 30 6 0 6.402987 0.149085 -0.656889 31 6 0 7.661389 0.522227 -1.245575 32 1 0 -1.530173 -1.985193 1.038829 33 1 0 -0.318861 1.128057 1.100292 34 1 0 -1.690838 0.404716 1.980784 35 1 0 -0.106672 -2.071761 -1.670553 36 1 0 -1.762968 -2.646166 -1.370738 37 1 0 -0.385887 -3.465410 -0.607118 38 1 0 -1.007177 1.226950 -1.351371 39 1 0 -2.700785 0.003016 -2.562542 40 1 0 -5.980664 -1.210170 0.947686 41 1 0 -5.109331 -0.338276 -3.166642 42 1 0 -3.641025 1.995447 2.317838 43 1 0 3.078625 -1.157026 3.234637 44 1 0 -3.084646 4.365032 -1.061743 45 1 0 5.127629 -1.037432 2.247896 46 1 0 3.095202 -0.057289 -1.403581 47 1 0 7.278744 -0.382220 1.238576 48 1 0 5.267626 0.592332 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542647 4.240034 6.293558 0.000000 5 N 4.969734 3.350239 6.052364 2.987906 0.000000 6 N 2.561670 5.332060 8.679637 3.081409 4.854364 7 N 5.886806 4.476618 6.310544 2.866059 1.348617 8 N 7.035489 4.485503 5.892148 4.818873 2.187283 9 N 9.349406 12.822064 15.728345 9.488531 11.195472 10 C 3.804279 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347195 2.385509 3.818292 12 C 3.566911 2.870810 6.372482 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172806 6.377732 2.799783 5.006340 15 C 1.746748 4.157368 7.813507 2.987871 4.299693 16 C 5.211781 1.353031 3.584286 3.724781 3.277188 17 C 6.212559 3.612753 3.610054 2.753478 3.645575 18 C 2.536693 6.244601 9.935619 4.328057 5.669025 19 C 6.519919 2.337806 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605199 21 C 5.809636 3.367911 5.782829 4.225858 1.342880 22 C 1.716806 5.992032 10.115681 5.054756 5.811231 23 C 7.466652 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622750 11.090074 5.126004 6.663010 25 C 7.005416 4.981733 6.184920 4.081598 2.085482 26 C 4.705202 8.715025 12.394940 6.497349 7.808609 27 C 4.970296 8.032277 11.015265 4.836771 6.740867 28 C 6.079880 9.987001 13.495267 7.421592 8.845353 29 C 6.288640 9.395394 12.235311 6.015406 7.915676 30 C 6.759823 10.292426 13.422922 7.214647 8.892861 31 C 8.194243 11.690388 14.688101 8.451430 10.151113 32 H 2.793712 2.403865 6.051810 3.302107 4.047823 33 H 3.273668 3.865686 7.412432 2.531469 2.079010 34 H 3.199757 2.277827 6.434235 3.347908 2.061010 35 H 4.393194 4.995814 6.931916 2.490733 5.181117 36 H 4.824829 4.002487 5.448204 3.092617 5.134731 37 H 3.899070 4.710860 7.070240 3.825008 5.915945 38 H 5.158958 4.537575 6.337805 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343316 3.922841 40 H 6.935434 2.581013 2.606577 5.831135 4.981812 41 H 8.315990 5.190557 2.588100 4.773247 5.439613 42 H 5.661332 2.944492 5.835796 4.871668 2.129410 43 H 2.453881 6.796442 11.073654 6.086762 6.607564 44 H 7.963892 5.981789 6.604993 4.685676 3.126034 45 H 4.432968 8.691969 12.632994 6.992753 8.047767 46 H 4.894651 7.403093 10.085793 3.900433 6.063361 47 H 6.784592 10.851979 14.493273 8.464244 9.762389 48 H 7.113973 9.871688 12.354609 6.178094 8.226045 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902690 12.985833 0.000000 10 C 3.205335 2.970249 4.412357 10.351132 0.000000 11 C 2.485347 4.469583 5.834882 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410779 1.547609 13 C 4.643621 3.297738 4.153448 11.780603 1.531774 14 C 2.987988 5.397710 6.898514 10.049437 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078385 4.235191 12.891534 2.562598 17 C 5.449507 3.635230 4.542421 12.150151 2.549900 18 C 1.380016 6.078978 7.825432 6.863330 4.397177 19 C 6.835044 4.972003 4.698911 14.184702 3.855128 20 C 6.786621 4.604022 4.979360 13.503167 3.841003 21 C 6.079027 2.198654 1.320684 12.456335 3.526879 22 C 2.314560 6.480223 7.924105 7.766403 4.755466 23 C 7.359869 5.167329 5.032508 14.436647 4.321898 24 C 2.458056 6.843444 8.752887 5.388561 5.513378 25 C 6.515967 1.322263 1.354851 12.049972 4.072485 26 C 3.737740 8.043846 9.864829 4.831551 6.804800 27 C 2.835346 6.651584 8.744750 4.834893 5.564808 28 C 4.874566 8.926791 10.836632 3.508616 7.905926 29 C 4.219616 7.691464 9.824783 3.511104 6.863624 30 C 5.067176 8.769300 10.818391 2.596150 7.931469 31 C 6.471570 9.924003 11.998210 1.157623 9.260208 32 H 3.327837 4.937880 5.917105 10.937141 2.141791 33 H 3.002261 2.717935 4.206456 9.429679 2.157013 34 H 3.964620 3.301471 3.915742 11.013563 2.200144 35 H 2.736641 5.324763 7.090373 9.246024 2.805020 36 H 4.026037 5.483470 6.792503 11.004285 2.764260 37 H 3.218076 6.405813 7.851956 10.085261 3.493645 38 H 3.784054 2.055598 4.157049 9.697106 1.936053 39 H 5.210006 3.597030 4.929378 11.436019 2.718803 40 H 7.577496 5.771735 5.173993 15.033769 4.716348 41 H 7.525434 5.224022 5.630718 13.908288 4.716928 42 H 6.375717 3.225888 2.152638 13.013031 3.915702 43 H 3.356720 7.309253 8.648351 7.730724 5.766028 44 H 7.252700 2.101676 2.149233 12.298733 4.911055 45 H 4.091024 8.444827 10.107084 5.636526 7.095206 46 H 2.457839 5.881237 8.038435 5.657045 4.774004 47 H 5.840958 9.887239 11.734346 3.484613 8.890316 48 H 4.855246 7.832888 10.030401 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865564 4.488808 17 C 3.540496 3.665214 1.395353 3.578473 4.884585 18 C 3.669232 4.397534 5.873518 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878712 5.823145 20 C 4.715154 4.820695 2.436212 4.643478 6.139192 21 C 4.798987 2.529501 3.432445 6.006833 5.383483 22 C 3.914182 4.486465 6.153448 4.777197 2.434962 23 C 5.054976 5.078531 2.790128 5.177277 6.507903 24 C 4.935173 5.536403 7.009761 5.305167 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174338 26 C 6.157034 6.686685 8.308600 6.563302 4.720354 27 C 5.212390 5.775208 7.007562 5.349928 4.119445 28 C 7.349311 7.819763 9.410527 7.634254 5.969769 29 C 6.575059 7.053787 8.279943 6.615464 5.505195 30 C 7.528947 7.979816 9.398253 7.657092 6.297704 31 C 8.912520 9.315692 10.705812 8.968462 7.718096 32 H 1.095536 2.816881 2.633993 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898700 4.205174 3.013708 35 H 2.156734 4.157006 3.525814 1.090357 2.726637 36 H 2.170214 4.240238 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754804 3.745020 39 H 3.719524 3.919079 2.131040 3.554160 4.901273 40 H 5.164355 5.043937 3.425743 5.676774 6.473866 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941539 2.862908 3.749451 6.235348 5.514704 43 H 4.949763 5.344542 7.149274 5.826938 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034434 45 H 6.335087 6.866044 8.578385 6.859846 4.841218 46 H 4.560332 5.158811 6.151008 4.602032 3.712582 47 H 8.289511 8.732517 10.400808 8.605176 6.867504 48 H 7.044919 7.487028 8.529245 6.954243 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765453 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394156 4.197558 6.839898 4.125321 4.818351 22 C 6.637261 7.242007 1.368108 7.991676 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897046 7.742086 1.474970 9.246086 9.113560 25 C 4.527233 4.172307 7.361973 5.128012 4.806484 26 C 9.113406 9.103343 2.508847 10.476020 10.470325 27 C 8.079068 7.506719 2.481873 9.378412 8.881030 28 C 10.306387 10.094894 3.779219 11.661057 11.474067 29 C 9.400937 8.676617 3.761310 10.682299 10.038912 30 C 10.435763 9.905002 4.267204 11.755366 11.279617 31 C 11.788897 11.129898 5.705714 13.093352 12.493633 32 H 2.764008 3.827946 4.316423 3.978457 4.790763 33 H 4.121786 4.472362 3.626688 5.449166 5.724480 34 H 2.942638 4.214237 4.642649 4.232651 5.214964 35 H 4.577621 3.786321 4.055879 5.598616 4.952845 36 H 3.417942 2.943275 5.331434 4.193473 3.797784 37 H 4.595755 4.579260 4.296012 5.552196 5.533388 38 H 3.969433 2.874382 4.901447 5.023339 4.187873 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323637 4.699985 7.061408 3.989008 5.211845 43 H 7.551032 8.276479 2.211949 8.896377 9.535873 44 H 5.402232 4.693553 8.106447 5.875237 5.211907 45 H 9.239822 9.497022 2.735936 10.604707 10.837895 46 H 7.305302 6.537646 2.666694 8.560532 7.901782 47 H 11.245064 11.129996 4.657203 12.608261 12.507578 48 H 9.738724 8.758990 4.631821 10.965083 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763838 8.815017 0.000000 24 C 7.894106 2.538500 9.762657 0.000000 25 C 2.088158 7.684527 5.228541 8.128338 0.000000 26 C 8.980120 3.028772 11.066724 1.400548 9.295080 27 C 8.047145 3.765217 9.704328 1.400289 7.931192 28 C 10.048181 4.410189 12.167558 2.421230 10.159196 29 C 9.221517 4.947470 10.938255 2.420434 8.923977 30 C 10.157353 5.207353 12.109940 2.792413 9.990681 31 C 11.415370 6.621860 13.386671 4.230940 11.103762 32 H 4.775936 4.234028 4.824291 5.696455 5.927205 33 H 3.249916 3.800400 6.104907 4.647125 3.886485 34 H 2.646206 4.410908 5.194181 5.927471 4.133393 35 H 6.317100 4.857266 5.723631 4.842776 6.503508 36 H 5.993535 5.800003 4.322659 6.365259 6.457585 37 H 6.880156 4.686023 5.939095 5.334314 7.534550 38 H 3.771893 5.611242 5.075620 5.596459 3.255605 39 H 4.695335 7.212739 3.374476 7.350500 4.263925 40 H 4.572070 8.505813 2.162048 9.972983 5.820632 41 H 5.659568 9.383925 2.139944 9.782487 5.328583 42 H 1.081186 6.830495 4.884068 8.231104 3.149098 43 H 7.528476 1.079716 9.783719 2.942529 8.467946 44 H 3.131976 8.537498 5.763333 8.743887 1.080287 45 H 9.133803 2.734614 11.312909 2.160692 9.671330 46 H 7.397612 4.023474 8.789960 2.144554 7.166124 47 H 10.926243 5.077214 13.163929 3.406425 11.098902 48 H 9.545826 5.889416 11.089649 3.405707 9.021126 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755059 4.909006 6.846536 6.150379 7.016360 34 H 6.962554 6.385377 8.189927 7.704152 8.516612 35 H 6.162564 4.636099 7.099722 5.818021 6.952362 36 H 7.643247 6.328620 8.696047 7.561439 8.660591 37 H 6.466079 5.532110 7.557653 6.772063 7.691285 38 H 6.936982 5.226516 7.792176 6.311378 7.520281 39 H 8.741368 6.936241 9.624966 8.014144 9.302232 40 H 11.144694 10.212322 12.378219 11.543044 12.560933 41 H 11.163370 9.420708 12.093967 10.500027 11.792788 42 H 9.247465 8.547085 10.396203 9.777050 10.636740 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916590 8.402494 10.679086 9.285014 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339935 3.341164 0.000000 34 H 9.893804 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238094 4.687727 0.000000 36 H 9.943485 2.509400 4.736686 4.532746 1.778523 37 H 9.003751 2.491902 4.900988 4.835081 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434281 39 H 10.458425 4.277052 4.511722 4.671528 3.439443 40 H 13.925416 4.518389 6.127529 4.698697 6.488551 41 H 12.943039 5.762698 6.580689 6.223675 5.501804 42 H 11.942063 4.683701 3.643015 2.539145 6.703812 43 H 6.625249 5.171891 4.617352 5.172907 5.919776 44 H 11.413949 6.866887 4.775141 5.184956 7.118377 45 H 4.588771 6.832746 5.972485 6.974427 6.619818 46 H 4.605526 5.574610 4.396618 5.879928 3.792278 47 H 2.671226 8.955805 7.747493 9.034575 8.115538 48 H 2.672553 8.056062 6.631190 8.241832 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791467 0.000000 39 H 3.052550 4.605693 2.415215 0.000000 40 H 5.022562 6.229370 5.996731 4.954909 0.000000 41 H 4.444071 6.216192 4.751085 2.506493 4.295010 42 H 6.219104 6.998017 4.581575 5.354619 4.198477 43 H 6.846024 5.664854 6.588520 8.267682 9.343644 44 H 7.141373 8.294927 3.774562 4.628924 6.596029 45 H 7.947507 6.666712 7.464449 9.246995 11.185462 46 H 5.505014 4.936357 4.299013 5.911032 9.446107 47 H 9.679180 8.465177 8.829141 10.685874 13.288417 48 H 7.813023 7.194273 6.398718 7.991240 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138542 0.000000 43 H 10.425418 7.478791 0.000000 44 H 5.536340 4.164860 9.324051 0.000000 45 H 11.601784 9.278606 2.277362 10.372164 0.000000 46 H 8.396529 7.964888 4.766840 7.606859 4.292403 47 H 13.148090 11.227621 4.714402 11.628746 2.464818 48 H 10.444473 10.192813 6.321581 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958353419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000002929 -0.000001701 2 9 -0.000000061 -0.000002281 -0.000001150 3 9 0.000000083 0.000001154 -0.000001397 4 8 0.000000020 0.000001367 0.000000393 5 7 -0.000000292 -0.000001122 0.000002198 6 7 0.000000051 -0.000000194 -0.000001051 7 7 -0.000000016 0.000000245 0.000003323 8 7 -0.000000325 -0.000001130 0.000003871 9 7 -0.000000013 0.000002542 0.000001542 10 6 -0.000000042 -0.000000015 -0.000000084 11 6 0.000000051 -0.000000350 -0.000001713 12 6 -0.000000088 -0.000001248 0.000001030 13 6 -0.000000061 0.000000312 -0.000000520 14 6 0.000000187 0.000000959 -0.000002782 15 6 -0.000000009 -0.000001016 -0.000001314 16 6 0.000000115 -0.000000787 -0.000000948 17 6 0.000000201 0.000001811 -0.000000255 18 6 -0.000000003 -0.000001098 -0.000000670 19 6 0.000000079 -0.000000604 -0.000001227 20 6 0.000000133 0.000002114 -0.000000703 21 6 -0.000000102 -0.000001906 0.000002683 22 6 -0.000000080 -0.000002603 -0.000001074 23 6 0.000000124 0.000000876 -0.000001008 24 6 0.000000006 -0.000000312 -0.000000324 25 6 -0.000000387 0.000000045 0.000004098 26 6 0.000000111 -0.000001037 -0.000000360 27 6 0.000000069 0.000001267 0.000000085 28 6 -0.000000060 -0.000000328 0.000000001 29 6 0.000000175 0.000001962 0.000000771 30 6 0.000000094 0.000001197 0.000000623 31 6 -0.000000108 0.000001914 0.000001204 32 1 0.000000094 -0.000001316 -0.000002245 33 1 -0.000000158 -0.000001298 0.000001408 34 1 -0.000000150 -0.000002401 0.000000453 35 1 0.000000252 0.000001895 -0.000002272 36 1 0.000000263 0.000001417 -0.000002994 37 1 0.000000283 0.000000641 -0.000003870 38 1 0.000000002 0.000001482 0.000001458 39 1 0.000000123 0.000002731 -0.000000031 40 1 0.000000034 -0.000001537 -0.000001584 41 1 0.000000171 0.000003253 -0.000000569 42 1 -0.000000321 -0.000002921 0.000002185 43 1 -0.000000116 -0.000003501 -0.000001066 44 1 -0.000000270 0.000000985 0.000004957 45 1 -0.000000065 -0.000002254 -0.000000768 46 1 0.000000040 0.000001826 0.000000224 47 1 -0.000000088 -0.000000952 0.000000075 48 1 0.000000053 0.000003147 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000057 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.05D-11 DEPred=-1.72D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.94265202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 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-0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000016 0.000004 NO Predicted change in Energy=-8.854293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742431 -1.575253 2.611123 2 9 0 -3.549019 -0.892842 1.752682 3 9 0 -6.948395 -0.977038 -1.461345 4 8 0 -0.786718 0.285442 -1.240515 5 7 0 -2.176590 2.001766 0.771963 6 7 0 1.562171 -1.048758 0.241949 7 7 0 -1.970195 2.735672 -0.340489 8 7 0 -3.793290 3.474989 0.761677 9 7 0 8.674547 0.822513 -1.718267 10 6 0 -1.503633 -0.190081 -0.129137 11 6 0 -0.871353 -1.552351 0.278040 12 6 0 -1.367128 0.826956 1.029353 13 6 0 -2.977645 -0.400922 -0.488531 14 6 0 -0.777678 -2.496300 -0.923290 15 6 0 0.491064 -1.368080 0.895017 16 6 0 -3.933643 -0.747357 0.463654 17 6 0 -3.427248 -0.257151 -1.801618 18 6 0 2.658350 -0.942781 1.073578 19 6 0 -5.271759 -0.946260 0.173237 20 6 0 -4.761797 -0.448894 -2.146732 21 6 0 -3.273846 2.445864 1.406104 22 6 0 2.401172 -1.189141 2.394520 23 6 0 -5.660462 -0.789927 -1.148822 24 6 0 3.961486 -0.574992 0.488680 25 6 0 -2.963052 3.608045 -0.300690 26 6 0 5.147306 -0.667929 1.228091 27 6 0 4.015779 -0.122112 -0.835239 28 6 0 6.361378 -0.307460 0.665594 29 6 0 5.226187 0.239279 -1.407632 30 6 0 6.402992 0.149074 -0.656896 31 6 0 7.661394 0.522210 -1.245585 32 1 0 -1.530169 -1.985185 1.038838 33 1 0 -0.318869 1.128067 1.100304 34 1 0 -1.690848 0.404722 1.980791 35 1 0 -0.106670 -2.071755 -1.670544 36 1 0 -1.762965 -2.646161 -1.370727 37 1 0 -0.385882 -3.465402 -0.607108 38 1 0 -1.007175 1.226959 -1.351360 39 1 0 -2.700779 0.003028 -2.562538 40 1 0 -5.980663 -1.210183 0.947676 41 1 0 -5.109322 -0.338268 -3.166645 42 1 0 -3.641058 1.995430 2.317821 43 1 0 3.078631 -1.157006 3.234640 44 1 0 -3.084661 4.365025 -1.061750 45 1 0 5.127639 -1.037466 2.247882 46 1 0 3.095200 -0.057259 -1.403571 47 1 0 7.278755 -0.382263 1.238557 48 1 0 5.267625 0.592353 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542642 4.240034 6.293558 0.000000 5 N 4.969734 3.350243 6.052360 2.987905 0.000000 6 N 2.561670 5.332062 8.679637 3.081407 4.854374 7 N 5.886802 4.476625 6.310547 2.866059 1.348617 8 N 7.035492 4.485499 5.892118 4.818864 2.187284 9 N 9.349405 12.822071 15.728341 9.488532 11.195493 10 C 3.804277 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127206 6.347195 2.385509 3.818292 12 C 3.566910 2.870812 6.372480 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829036 14 C 3.956152 4.172797 6.377727 2.799785 5.006339 15 C 1.746748 4.157369 7.813508 2.987868 4.299696 16 C 5.211785 1.353031 3.584286 3.724782 3.277189 17 C 6.212560 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244606 9.935620 4.328054 5.669036 19 C 6.519924 2.337805 2.341775 4.861211 4.316180 20 C 7.362227 4.107718 2.351574 4.142672 4.605194 21 C 5.809641 3.367906 5.782805 4.225851 1.342881 22 C 1.716806 5.992038 10.115685 5.054751 5.811237 23 C 7.466657 3.589917 1.338451 4.991813 4.860075 24 C 3.983416 7.622756 11.090074 5.126003 6.663025 25 C 7.005414 4.981734 6.184906 4.081591 2.085483 26 C 4.705203 8.715035 12.394941 6.497351 7.808634 27 C 4.970296 8.032281 11.015263 4.836768 6.740874 28 C 6.079881 9.987012 13.495268 7.421594 8.845379 29 C 6.288639 9.395399 12.235308 6.015404 7.915687 30 C 6.759823 10.292433 13.422920 7.214648 8.892881 31 C 8.194242 11.690395 14.688098 8.451431 10.151134 32 H 2.793714 2.403859 6.051813 3.302107 4.047822 33 H 3.273663 3.865687 7.412430 2.531469 2.079010 34 H 3.199760 2.277829 6.434233 3.347908 2.061010 35 H 4.393195 4.995806 6.931909 2.490736 5.181118 36 H 4.824830 4.002475 5.448198 3.092622 5.134729 37 H 3.899072 4.710850 7.070237 3.825010 5.915944 38 H 5.158952 4.537577 6.337807 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922834 40 H 6.935440 2.581014 2.606577 5.831135 4.981814 41 H 8.315994 5.190556 2.588100 4.773248 5.439606 42 H 5.661341 2.944482 5.835764 4.871660 2.129410 43 H 2.453882 6.796450 11.073659 6.086756 6.607569 44 H 7.963889 5.981791 6.604980 4.685669 3.126034 45 H 4.432968 8.691981 12.632996 6.992755 8.047796 46 H 4.894650 7.403093 10.085789 3.900426 6.063358 47 H 6.784592 10.851991 14.493275 8.464247 9.762420 48 H 7.113972 9.871690 12.354604 6.178092 8.226051 6 7 8 9 10 6 N 0.000000 7 N 5.209488 0.000000 8 N 7.029606 2.255001 0.000000 9 N 7.611176 10.902706 12.985866 0.000000 10 C 3.205337 2.970250 4.412348 10.351137 0.000000 11 C 2.485347 4.469584 5.834875 10.037402 1.556069 12 C 3.566385 2.425563 3.601387 10.410797 1.547610 13 C 4.643622 3.297741 4.153430 11.780604 1.531774 14 C 2.987985 5.397711 6.898501 10.049431 2.544865 15 C 1.294501 4.942171 6.467518 8.865514 2.532862 16 C 5.508536 4.078390 4.235176 12.891537 2.562597 17 C 5.449507 3.635229 4.542393 12.150148 2.549900 18 C 1.380016 6.078983 7.825447 6.863329 4.397179 19 C 6.835045 4.972008 4.698891 14.184704 3.855128 20 C 6.786620 4.604021 4.979327 13.503163 3.841003 21 C 6.079038 2.198654 1.320684 12.456366 3.526871 22 C 2.314560 6.480223 7.924117 7.766402 4.755467 23 C 7.359869 5.167332 5.032479 14.436645 4.321898 24 C 2.458056 6.843454 8.752909 5.388561 5.513382 25 C 6.515974 1.322263 1.354852 12.049997 4.072480 26 C 3.737739 8.043865 9.864865 4.831550 6.804806 27 C 2.835348 6.651586 8.744760 4.834892 5.564810 28 C 4.874565 8.926812 10.836670 3.508616 7.905932 29 C 4.219617 7.691469 9.824799 3.511103 6.863627 30 C 5.067176 8.769314 10.818420 2.596150 7.931473 31 C 6.471570 9.924018 11.998241 1.157623 9.260212 32 H 3.327837 4.937880 5.917096 10.937140 2.141791 33 H 3.002275 2.717933 4.206460 9.429701 2.157013 34 H 3.964632 3.301471 3.915743 11.013582 2.200144 35 H 2.736638 5.324765 7.090361 9.246018 2.805020 36 H 4.026035 5.483473 6.792484 11.004279 2.764260 37 H 3.218071 6.405815 7.851944 10.085251 3.493645 38 H 3.784054 2.055598 4.157042 9.697110 1.936054 39 H 5.210005 3.597026 4.929350 11.436013 2.718804 40 H 7.577497 5.771741 5.173977 15.033772 4.716347 41 H 7.525433 5.224020 5.630682 13.908281 4.716928 42 H 6.375729 3.225888 2.152638 13.013066 3.915693 43 H 3.356720 7.309251 8.648365 7.730722 5.766028 44 H 7.252705 2.101675 2.149234 12.298755 4.911050 45 H 4.091021 8.444850 10.107127 5.636526 7.095213 46 H 2.457842 5.881228 8.038431 5.657044 4.774002 47 H 5.840956 9.887264 11.734393 3.484613 8.890324 48 H 4.855248 7.832888 10.030409 3.488474 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069117 0.000000 15 C 1.506916 2.879082 3.857660 2.487735 0.000000 16 C 3.171764 3.063572 1.393056 3.865557 4.488809 17 C 3.540498 3.665212 1.395353 3.578474 4.884586 18 C 3.669231 4.397545 5.873520 4.266988 2.215827 19 C 4.443186 4.373028 2.449141 4.878705 5.823146 20 C 4.715155 4.820693 2.436212 4.643478 6.139193 21 C 4.798981 2.529501 3.432429 6.006822 5.383486 22 C 3.914183 4.486470 6.153450 4.777197 2.434962 23 C 5.054977 5.078530 2.790128 5.177273 6.507904 24 C 4.935173 5.536417 7.009763 5.305163 3.583005 25 C 5.598197 3.471374 4.013391 6.513563 6.174338 26 C 6.157032 6.686705 8.308604 6.563292 4.720353 27 C 5.212392 5.775216 7.007561 5.349930 4.119446 28 C 7.349309 7.819784 9.410531 7.634244 5.969768 29 C 6.575060 7.053798 8.279943 6.615464 5.505195 30 C 7.528947 7.979833 9.398255 7.657087 6.297704 31 C 8.912519 9.315709 10.705814 8.968456 7.718096 32 H 1.095536 2.816880 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176299 2.632278 34 H 2.720490 1.090097 2.898700 4.205174 3.013714 35 H 2.156734 4.157009 3.525809 1.090357 2.726637 36 H 2.170214 4.240238 2.700892 1.092451 3.442054 37 H 2.163084 4.697360 4.015263 1.092078 2.724734 38 H 3.224586 2.440771 2.697633 3.754806 3.745018 39 H 3.719528 3.919076 2.131040 3.554165 4.901274 40 H 5.164353 5.043938 3.425743 5.676765 6.473867 41 H 5.594661 5.741791 3.423487 5.334125 6.994422 42 H 4.941531 2.862908 3.749431 6.235334 5.514709 43 H 4.949763 5.344547 7.149276 5.826938 3.494838 44 H 6.458259 4.454274 4.801488 7.240105 7.034432 45 H 6.335084 6.866068 8.578390 6.859832 4.841216 46 H 4.560335 5.158811 6.151004 4.602040 3.712584 47 H 8.289509 8.732541 10.400813 8.605164 6.867503 48 H 7.044921 7.487035 8.529244 6.954247 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765453 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394142 4.197535 6.839915 4.125303 4.818326 22 C 6.637265 7.242007 1.368108 7.991681 8.513463 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897050 7.742085 1.474970 9.246089 9.113559 25 C 4.527228 4.172289 7.361982 5.128005 4.806465 26 C 9.113413 9.103343 2.508848 10.476025 10.470325 27 C 8.079069 7.506716 2.481873 9.378412 8.881027 28 C 10.306393 10.094893 3.779219 11.661062 11.474066 29 C 9.400938 8.676613 3.761310 10.682299 10.038908 30 C 10.435767 9.905000 4.267204 11.755369 11.279614 31 C 11.788901 11.129895 5.705713 13.093354 12.493630 32 H 2.764008 3.827950 4.316423 3.978458 4.790768 33 H 4.121787 4.472360 3.626701 5.449166 5.724479 34 H 2.942638 4.214236 4.642663 4.232651 5.214962 35 H 4.577614 3.786318 4.055876 5.598608 4.952841 36 H 3.417931 2.943277 5.331431 4.193462 3.797784 37 H 4.595748 4.579262 4.296007 5.552189 5.533389 38 H 3.969435 2.874382 4.901446 5.023341 4.187874 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323616 4.699959 7.061428 3.988981 5.211814 43 H 7.551037 8.276479 2.211949 8.896383 9.535874 44 H 5.402229 4.693536 8.106454 5.875231 5.211889 45 H 9.239830 9.497023 2.735935 10.604714 10.837896 46 H 7.305300 6.537640 2.666694 8.560529 7.901776 47 H 11.245071 11.129997 4.657203 12.608267 12.507578 48 H 9.738724 8.758985 4.631820 10.965082 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811465 0.000000 23 C 4.763814 8.815020 0.000000 24 C 7.894128 2.538500 9.762658 0.000000 25 C 2.088158 7.684532 5.228528 8.128353 0.000000 26 C 8.980155 3.028773 11.066726 1.400548 9.295107 27 C 8.047158 3.765216 9.704326 1.400289 7.931197 28 C 10.048218 4.410190 12.167560 2.421230 10.159226 29 C 9.221533 4.947468 10.938252 2.420434 8.923986 30 C 10.157381 5.207352 12.109939 2.792412 9.990702 31 C 11.415400 6.621859 13.386669 4.230939 11.103785 32 H 4.775927 4.234029 4.824294 5.696455 5.927200 33 H 3.249921 3.800404 6.104906 4.647143 3.886486 34 H 2.646206 4.410918 5.194179 5.927488 4.133393 35 H 6.317091 4.857265 5.723624 4.842772 6.503502 36 H 5.993519 5.800003 4.322653 6.365255 6.457575 37 H 6.880147 4.686022 5.939092 5.334307 7.534543 38 H 3.771887 5.611237 5.075621 5.596460 3.255599 39 H 4.695314 7.212738 3.374476 7.350497 4.263905 40 H 4.572056 8.505819 2.162047 9.972987 5.820629 41 H 5.659541 9.383926 2.139944 9.782484 5.328561 42 H 1.081186 6.830514 4.884037 8.231130 3.149098 43 H 7.528491 1.079716 9.783723 2.942528 8.467951 44 H 3.131976 8.537501 5.763321 8.743900 1.080287 45 H 9.133845 2.734617 11.312912 2.160692 9.671363 46 H 7.397611 4.023472 8.789956 2.144554 7.166116 47 H 10.926287 5.077215 13.163932 3.406425 11.098939 48 H 9.545836 5.889414 11.089645 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755085 4.909018 6.846562 6.150393 7.016381 34 H 6.962577 6.385387 8.189950 7.704164 8.516630 35 H 6.162554 4.636100 7.099713 5.818021 6.952357 36 H 7.643239 6.328622 8.696038 7.561440 8.660586 37 H 6.466063 5.532111 7.557638 6.772062 7.691276 38 H 6.936988 5.226513 7.792183 6.311377 7.520285 39 H 8.741366 6.936236 9.624964 8.014138 9.302228 40 H 11.144701 10.212323 12.378225 11.543046 12.560937 41 H 11.163368 9.420703 12.093964 10.500021 11.792782 42 H 9.247504 8.547101 10.396244 9.777070 10.636772 43 H 2.923158 4.302694 4.254193 5.302103 5.282166 44 H 9.916616 8.402497 10.679114 9.285020 10.390077 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339956 3.341162 0.000000 34 H 9.893823 2.573858 1.783483 0.000000 35 H 8.200736 3.061796 4.238100 4.687729 0.000000 36 H 9.943479 2.509400 4.736688 4.532744 1.778523 37 H 9.003742 2.491901 4.900991 4.835082 1.775137 38 H 8.697813 4.037876 2.548373 3.499531 3.434283 39 H 10.458420 4.277058 4.511721 4.671526 3.439444 40 H 13.925419 4.518388 6.127530 4.698698 6.488542 41 H 12.943032 5.762704 6.580687 6.223673 5.501801 42 H 11.942096 4.683690 3.643021 2.539146 6.703801 43 H 6.625247 5.171892 4.617354 5.172916 5.919776 44 H 11.413970 6.866883 4.775141 5.184956 7.118370 45 H 4.588771 6.832742 5.972514 6.974454 6.619804 46 H 4.605526 5.574613 4.396620 5.879931 3.792287 47 H 2.671225 8.955802 7.747523 9.034602 8.115526 48 H 2.672553 8.056064 6.631200 8.241841 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946221 4.791469 0.000000 39 H 3.052558 4.605699 2.415213 0.000000 40 H 5.022550 6.229361 5.996734 4.954909 0.000000 41 H 4.444074 6.216195 4.751085 2.506493 4.295010 42 H 6.219083 6.998005 4.581569 5.354596 4.198453 43 H 6.846024 5.664854 6.588513 8.267680 9.343653 44 H 7.141364 8.294920 3.774557 4.628904 6.596027 45 H 7.947494 6.666690 7.464456 9.246994 11.185470 46 H 5.505022 4.936368 4.299003 5.911025 9.446105 47 H 9.679168 8.465157 8.829151 10.685872 13.288425 48 H 7.813027 7.194277 6.398714 7.991234 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138511 0.000000 43 H 10.425419 7.478813 0.000000 44 H 5.536317 4.164860 9.324053 0.000000 45 H 11.601782 9.278653 2.277370 10.372195 0.000000 46 H 8.396522 7.964890 4.766836 7.606847 4.292403 47 H 13.148087 11.227669 4.714405 11.628781 2.464819 48 H 10.444465 10.192826 6.321577 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890464 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960140573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3205 624. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000225 -0.000002928 -0.000001541 2 9 -0.000000036 -0.000002258 -0.000000964 3 9 0.000000135 0.000001152 -0.000001372 4 8 -0.000000025 0.000001294 0.000000376 5 7 -0.000000348 -0.000001109 0.000002193 6 7 0.000000007 -0.000000149 -0.000000695 7 7 -0.000000364 -0.000000033 0.000002890 8 7 -0.000000126 -0.000001029 0.000003916 9 7 -0.000000024 0.000002501 0.000001583 10 6 0.000000161 -0.000000009 -0.000000136 11 6 0.000000067 -0.000000331 -0.000001707 12 6 0.000000003 -0.000001324 0.000000989 13 6 0.000000002 0.000000346 -0.000000546 14 6 0.000000200 0.000000970 -0.000002809 15 6 0.000000317 -0.000001004 -0.000001627 16 6 0.000000094 -0.000000803 -0.000000927 17 6 0.000000033 0.000001808 -0.000000476 18 6 -0.000000085 -0.000000944 -0.000000994 19 6 -0.000000171 -0.000000586 -0.000001409 20 6 0.000000180 0.000002083 -0.000000644 21 6 -0.000000168 -0.000001781 0.000002736 22 6 0.000000058 -0.000002717 -0.000001203 23 6 0.000000204 0.000000929 -0.000000986 24 6 -0.000000017 -0.000000317 -0.000000321 25 6 -0.000000235 0.000000183 0.000004340 26 6 -0.000000105 -0.000000989 -0.000000441 27 6 0.000000004 0.000001151 0.000000224 28 6 -0.000000178 -0.000000389 0.000000326 29 6 -0.000000129 0.000001883 0.000000674 30 6 -0.000000014 0.000001173 0.000000612 31 6 0.000000306 0.000002127 0.000000975 32 1 0.000000058 -0.000001342 -0.000002198 33 1 -0.000000119 -0.000001284 0.000001426 34 1 -0.000000195 -0.000002433 0.000000529 35 1 0.000000238 0.000001892 -0.000002250 36 1 0.000000258 0.000001401 -0.000002996 37 1 0.000000286 0.000000658 -0.000003884 38 1 -0.000000018 0.000001449 0.000001521 39 1 0.000000149 0.000002701 0.000000003 40 1 0.000000059 -0.000001519 -0.000001544 41 1 0.000000206 0.000003227 -0.000000521 42 1 -0.000000307 -0.000002899 0.000002221 43 1 -0.000000067 -0.000003523 -0.000000991 44 1 -0.000000284 0.000000967 0.000004989 45 1 -0.000000035 -0.000002200 -0.000000729 46 1 0.000000140 0.000001769 0.000000228 47 1 0.000000014 -0.000000891 0.000000142 48 1 0.000000096 0.000003127 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000113 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= 2.36D-11 DEPred=-8.85D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.41268401D-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= 2.99135052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D86 -3.12511 -0.00000 0.00000 -0.00001 -0.00001 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 0.00000 -0.00006 -0.00006 -2.95252 D90 0.18957 -0.00000 0.00000 -0.00006 -0.00006 0.18951 D91 0.19922 -0.00000 0.00000 -0.00007 -0.00007 0.19915 D92 -2.94194 -0.00000 0.00000 -0.00007 -0.00007 -2.94201 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 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0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.224126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742415 -1.575309 2.611097 2 9 0 -3.549011 -0.892819 1.752687 3 9 0 -6.948416 -0.977028 -1.461308 4 8 0 -0.786732 0.285419 -1.240548 5 7 0 -2.176563 2.001757 0.771948 6 7 0 1.562163 -1.048766 0.241937 7 7 0 -1.970189 2.735654 -0.340514 8 7 0 -3.793206 3.475042 0.761733 9 7 0 8.674538 0.822566 -1.718228 10 6 0 -1.503636 -0.190097 -0.129160 11 6 0 -0.871360 -1.552370 0.278010 12 6 0 -1.367109 0.826939 1.029326 13 6 0 -2.977654 -0.400929 -0.488538 14 6 0 -0.777684 -2.496313 -0.923325 15 6 0 0.491055 -1.368106 0.894993 16 6 0 -3.933645 -0.747345 0.463661 17 6 0 -3.427268 -0.257171 -1.801623 18 6 0 2.658338 -0.942797 1.073571 19 6 0 -5.271766 -0.946241 0.173258 20 6 0 -4.761820 -0.448909 -2.146722 21 6 0 -3.273771 2.445899 1.406139 22 6 0 2.401156 -1.189187 2.394507 23 6 0 -5.660479 -0.789922 -1.148799 24 6 0 3.961473 -0.574991 0.488684 25 6 0 -2.963010 3.608065 -0.300671 26 6 0 5.147282 -0.667862 1.228121 27 6 0 4.015778 -0.122161 -0.835252 28 6 0 6.361354 -0.307379 0.665633 29 6 0 5.226187 0.239244 -1.407635 30 6 0 6.402980 0.149103 -0.656875 31 6 0 7.661383 0.522254 -1.245554 32 1 0 -1.530180 -1.985207 1.038804 33 1 0 -0.318846 1.128041 1.100266 34 1 0 -1.690821 0.404707 1.980768 35 1 0 -0.106674 -2.071763 -1.670576 36 1 0 -1.762970 -2.646171 -1.370766 37 1 0 -0.385890 -3.465417 -0.607148 38 1 0 -1.007185 1.226938 -1.351392 39 1 0 -2.700803 0.002993 -2.562552 40 1 0 -5.980663 -1.210150 0.947708 41 1 0 -5.109354 -0.338295 -3.166633 42 1 0 -3.640962 1.995481 2.317873 43 1 0 3.078611 -1.157071 3.234631 44 1 0 -3.084625 4.365048 -1.061727 45 1 0 5.127608 -1.037353 2.247929 46 1 0 3.095209 -0.057356 -1.403604 47 1 0 7.278722 -0.382130 1.238618 48 1 0 5.267633 0.592279 -2.431979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.723034 4.678976 0.000000 4 O 4.542661 4.240034 6.293557 0.000000 5 N 4.969738 3.350229 6.052370 2.987907 0.000000 6 N 2.561670 5.332052 8.679640 3.081415 4.854346 7 N 5.886818 4.476604 6.310541 2.866057 1.348616 8 N 7.035485 4.485514 5.892215 4.818891 2.187283 9 N 9.349408 12.822049 15.728358 9.488537 11.195439 10 C 3.804283 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347193 2.385509 3.818292 12 C 3.566916 2.870804 6.372484 2.404664 1.449709 13 C 4.982551 2.364634 4.128575 2.415933 2.829041 14 C 3.956146 4.172827 6.377742 2.799776 5.006341 15 C 1.746748 4.157363 7.813503 2.987880 4.299687 16 C 5.211770 1.353031 3.584286 3.724781 3.277185 17 C 6.212555 3.612753 3.610055 2.753477 3.645585 18 C 2.536694 6.244587 9.935618 4.328068 5.669007 19 C 6.519905 2.337805 2.341775 4.861210 4.316180 20 C 7.362216 4.107718 2.351574 4.142670 4.605210 21 C 5.809629 3.367921 5.782880 4.225872 1.342880 22 C 1.716806 5.992015 10.115672 5.054772 5.811224 23 C 7.466639 3.589917 1.338452 4.991812 4.860084 24 C 3.983417 7.622735 11.090076 5.126013 6.662984 25 C 7.005421 4.981730 6.184952 4.081609 2.085482 26 C 4.705203 8.715003 12.394939 6.497353 7.808563 27 C 4.970298 8.032271 11.015276 4.836785 6.740861 28 C 6.079881 9.986979 13.495269 7.421595 8.845306 29 C 6.288642 9.395387 12.235324 6.015417 7.915664 30 C 6.759825 10.292411 13.422931 7.214653 8.892830 31 C 8.194245 11.690373 14.688112 8.451436 10.151080 32 H 2.793709 2.403876 6.051799 3.302106 4.047828 33 H 3.273681 3.865682 7.412434 2.531470 2.079010 34 H 3.199752 2.277821 6.434236 3.347908 2.061009 35 H 4.393193 4.995830 6.931931 2.490725 5.181113 36 H 4.824825 4.002517 5.448219 3.092607 5.134736 37 H 3.899062 4.710883 7.070249 3.825003 5.915946 38 H 5.158974 4.537571 6.337805 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343315 3.922853 40 H 6.935416 2.581012 2.606579 5.831134 4.981809 41 H 8.315983 5.190557 2.588100 4.773247 5.439626 42 H 5.661317 2.944515 5.835861 4.871683 2.129410 43 H 2.453881 6.796423 11.073642 6.086780 6.607560 44 H 7.963901 5.981785 6.605023 4.685687 3.126034 45 H 4.432968 8.691943 12.632990 6.992755 8.047709 46 H 4.894654 7.403096 10.085809 3.900455 6.063378 47 H 6.784591 10.851952 14.493273 8.464244 9.762331 48 H 7.113976 9.871685 12.354626 6.178107 8.226046 6 7 8 9 10 6 N 0.000000 7 N 5.209472 0.000000 8 N 7.029580 2.255001 0.000000 9 N 7.611177 10.902670 12.985779 0.000000 10 C 3.205331 2.970246 4.412376 10.351127 0.000000 11 C 2.485347 4.469580 5.834899 10.037403 1.556069 12 C 3.566354 2.425563 3.601389 10.410751 1.547609 13 C 4.643621 3.297733 4.153487 11.780604 1.531774 14 C 2.987994 5.397704 6.898541 10.049443 2.544864 15 C 1.294501 4.942170 6.467514 8.865515 2.532862 16 C 5.508531 4.078374 4.235224 12.891529 2.562598 17 C 5.449512 3.635233 4.542479 12.150164 2.549900 18 C 1.380016 6.078972 7.825405 6.863331 4.397175 19 C 6.835043 4.971994 4.698956 14.184703 3.855129 20 C 6.786625 4.604023 4.979429 13.503184 3.841003 21 C 6.079005 2.198654 1.320684 12.456282 3.526896 22 C 2.314559 6.480229 7.924083 7.766406 4.755468 23 C 7.359871 5.167325 5.032570 14.436657 4.321898 24 C 2.458056 6.843432 8.752849 5.388562 5.513374 25 C 6.515956 1.322264 1.354851 12.049937 4.072496 26 C 3.737743 8.043813 9.864760 4.831551 6.804791 27 C 2.835342 6.651592 8.744739 4.834893 5.564810 28 C 4.874568 8.926757 10.836560 3.508616 7.905916 29 C 4.219612 7.691465 9.824764 3.511105 6.863624 30 C 5.067176 8.769282 10.818342 2.596150 7.931464 31 C 6.471570 9.923982 11.998156 1.157623 9.260202 32 H 3.327837 4.937880 5.917126 10.937142 2.141791 33 H 3.002234 2.717940 4.206447 9.429643 2.157013 34 H 3.964596 3.301471 3.915741 11.013530 2.200143 35 H 2.736649 5.324755 7.090394 9.246031 2.805019 36 H 4.026043 5.483465 6.792544 11.004292 2.764261 37 H 3.218083 6.405809 7.851981 10.085269 3.493645 38 H 3.784055 2.055596 4.157063 9.697105 1.936053 39 H 5.210013 3.597038 4.929435 11.436038 2.718802 40 H 7.577492 5.771723 5.174029 15.033764 4.716347 41 H 7.525441 5.224028 5.630794 13.908312 4.716928 42 H 6.375692 3.225888 2.152638 13.012969 3.915723 43 H 3.356719 7.309265 8.648327 7.730729 5.766032 44 H 7.252693 2.101676 2.149233 12.298703 4.911065 45 H 4.091031 8.444782 10.106998 5.636525 7.095195 46 H 2.457830 5.881269 8.038456 5.657045 4.774013 47 H 5.840961 9.887193 11.734256 3.484614 8.890304 48 H 4.855241 7.832903 10.030400 3.488477 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879070 3.857659 2.487736 0.000000 16 C 3.171769 3.063569 1.393056 3.865580 4.488804 17 C 3.540491 3.665218 1.395353 3.578471 4.884585 18 C 3.669232 4.397516 5.873517 4.266995 2.215828 19 C 4.443190 4.373028 2.449141 4.878729 5.823142 20 C 4.715149 4.820699 2.436212 4.643480 6.139190 21 C 4.799001 2.529502 3.432479 6.006855 5.383477 22 C 3.914182 4.486457 6.153445 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177287 6.507899 24 C 4.935173 5.536379 7.009761 5.305172 3.583005 25 C 5.598211 3.471376 4.013420 6.513584 6.174339 26 C 6.157038 6.686646 8.308595 6.563320 4.720356 27 C 5.212387 5.775198 7.007568 5.349919 4.119442 28 C 7.349313 7.819724 9.410522 7.634270 5.969770 29 C 6.575056 7.053773 8.279949 6.615458 5.505192 30 C 7.528948 7.979788 9.398253 7.657098 6.297704 31 C 8.912520 9.315663 10.705813 8.968468 7.718096 32 H 1.095536 2.816887 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176289 2.632267 34 H 2.720488 1.090097 2.898700 4.205175 3.013695 35 H 2.156734 4.156999 3.525823 1.090357 2.726638 36 H 2.170214 4.240241 2.700906 1.092451 3.442055 37 H 2.163085 4.697357 4.015271 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754798 3.745027 39 H 3.719517 3.919083 2.131040 3.554150 4.901274 40 H 5.164358 5.043935 3.425742 5.676793 6.473861 41 H 5.594653 5.741798 3.423487 5.334121 6.994420 42 H 4.941557 2.862909 3.749493 6.235378 5.514696 43 H 4.949762 5.344539 7.149272 5.826936 3.494837 44 H 6.458272 4.454277 4.801513 7.240125 7.034437 45 H 6.335096 6.865997 8.578377 6.859875 4.841224 46 H 4.560325 5.158818 6.151020 4.602008 3.712578 47 H 8.289515 8.732470 10.400801 8.605198 6.867506 48 H 7.044913 7.487022 8.529254 6.954228 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765458 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394186 4.197604 6.839867 4.125360 4.818404 22 C 6.637250 7.242008 1.368108 7.991664 8.513460 23 C 2.363006 2.386888 8.611911 1.386855 1.385542 24 C 7.897039 7.742093 1.474970 9.246082 9.113567 25 C 4.527243 4.172342 7.361959 5.128028 4.806523 26 C 9.113394 9.103346 2.508848 10.476010 10.470330 27 C 8.079069 7.506733 2.481873 9.378416 8.881045 28 C 10.306375 10.094899 3.779219 11.661049 11.474074 29 C 9.400937 8.676631 3.761310 10.682303 10.038929 30 C 10.435758 9.905013 4.267205 11.755365 11.279629 31 C 11.788892 11.129910 5.705715 13.093351 12.493648 32 H 2.764008 3.827934 4.316423 3.978453 4.790750 33 H 4.121785 4.472366 3.626666 5.449166 5.724484 34 H 2.942635 4.214239 4.642624 4.232650 5.214966 35 H 4.577636 3.786326 4.055885 5.598633 4.952854 36 H 3.417966 2.943271 5.331438 4.193497 3.797785 37 H 4.595772 4.579257 4.296016 5.552213 5.533388 38 H 3.969430 2.874385 4.901455 5.023337 4.187875 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323681 4.700037 7.061369 3.989063 5.211907 43 H 7.551019 8.276481 2.211950 8.896362 9.535870 44 H 5.402241 4.693587 8.106439 5.875251 5.211946 45 H 9.239806 9.497023 2.735937 10.604694 10.837897 46 H 7.305310 6.537664 2.666694 8.560542 7.901801 47 H 11.245048 11.130000 4.657203 12.608250 12.507583 48 H 9.738729 8.759008 4.631821 10.965092 10.087388 21 22 23 24 25 21 C 0.000000 22 C 6.811425 0.000000 23 C 4.763887 8.815009 0.000000 24 C 7.894065 2.538501 9.762659 0.000000 25 C 2.088158 7.684522 5.228571 8.128315 0.000000 26 C 8.980052 3.028769 11.066722 1.400548 9.295030 27 C 8.047130 3.765221 9.704338 1.400289 7.931194 28 C 10.048111 4.410188 12.167558 2.421230 10.159144 29 C 9.221493 4.947474 10.938266 2.420435 8.923971 30 C 10.157304 5.207355 12.109947 2.792414 9.990649 31 C 11.415318 6.621863 13.386679 4.230941 11.103727 32 H 4.775955 4.234026 4.824281 5.696455 5.927216 33 H 3.249906 3.800396 6.104909 4.647094 3.886482 34 H 2.646204 4.410890 5.194181 5.927441 4.133392 35 H 6.317116 4.857267 5.723645 4.842784 6.503518 36 H 5.993571 5.800002 4.322673 6.365264 6.457605 37 H 6.880178 4.686020 5.939104 5.334321 7.534562 38 H 3.771903 5.611257 5.075620 5.596463 3.255615 39 H 4.695379 7.212746 3.374477 7.350512 4.263965 40 H 4.572102 8.505796 2.162048 9.972974 5.820642 41 H 5.659624 9.383925 2.139944 9.782499 5.328629 42 H 1.081186 6.830459 4.884131 8.231056 3.149098 43 H 7.528449 1.079716 9.783709 2.942531 8.467943 44 H 3.131976 8.537498 5.763361 8.743870 1.080287 45 H 9.133719 2.734608 11.312904 2.160692 9.671265 46 H 7.397625 4.023480 8.789975 2.144554 7.166156 47 H 10.926158 5.077211 13.163927 3.406425 11.098835 48 H 9.545819 5.889421 11.089665 3.405707 9.021138 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808798 6.143344 8.076550 7.522083 8.388423 33 H 5.755012 4.908992 6.846489 6.150359 7.016325 34 H 6.962509 6.385361 8.189882 7.704132 8.516579 35 H 6.162584 4.636090 7.099740 5.818015 6.952369 36 H 7.643265 6.328612 8.696063 7.561434 8.660597 37 H 6.466105 5.532095 7.557677 6.772053 7.691293 38 H 6.936975 5.226531 7.792168 6.311389 7.520282 39 H 8.741377 6.936259 9.624978 8.014163 9.302248 40 H 11.144679 10.212322 12.378205 11.543044 12.560927 41 H 11.163380 9.420727 12.093981 10.500049 11.792807 42 H 9.247387 8.547062 10.396123 9.777019 10.636682 43 H 2.923150 4.302705 4.254189 5.302114 5.282172 44 H 9.916546 8.402503 10.679039 9.285015 10.390031 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339898 3.341171 0.000000 34 H 9.893770 2.573868 1.783483 0.000000 35 H 8.200749 3.061796 4.238081 4.687722 0.000000 36 H 9.943492 2.509400 4.736683 4.532752 1.778523 37 H 9.003760 2.491903 4.900981 4.835082 1.775137 38 H 8.697808 4.037876 2.548376 3.499530 3.434273 39 H 10.458442 4.277039 4.511728 4.671530 3.439439 40 H 13.925411 4.518387 6.127527 4.698694 6.488570 41 H 12.943061 5.762683 6.580694 6.223678 5.501810 42 H 11.942002 4.683727 3.643003 2.539144 6.703834 43 H 6.625254 5.171888 4.617355 5.172891 5.919777 44 H 11.413919 6.866897 4.775140 5.184956 7.118387 45 H 4.588770 6.832755 5.972430 6.974373 6.619848 46 H 4.605526 5.574602 4.396624 5.879928 3.792251 47 H 2.671226 8.955810 7.747438 9.034522 8.115562 48 H 2.672554 8.056055 6.631180 8.241820 6.046490 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791462 0.000000 39 H 3.052532 4.605681 2.415221 0.000000 40 H 5.022591 6.229390 5.996728 4.954909 0.000000 41 H 4.444066 6.216187 4.751089 2.506494 4.295011 42 H 6.219151 6.998046 4.581587 5.354666 4.198527 43 H 6.846021 5.664848 6.588539 8.267690 9.343623 44 H 7.141391 8.294939 3.774572 4.628965 6.596037 45 H 7.947535 6.666755 7.464436 9.247003 11.185443 46 H 5.504993 4.936322 4.299044 5.911054 9.446114 47 H 9.679202 8.465210 8.829128 10.685884 13.288399 48 H 7.813009 7.194250 6.398735 7.991263 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138607 0.000000 43 H 10.425419 7.478749 0.000000 44 H 5.536388 4.164859 9.324054 0.000000 45 H 11.601791 9.278512 2.277345 10.372104 0.000000 46 H 8.396550 7.964893 4.766851 7.606898 4.292404 47 H 13.148102 11.227525 4.714396 11.628682 2.464816 48 H 10.444499 10.192798 6.321591 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890446 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951702125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 1273. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 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 0.000000132 -0.000003075 -0.000001734 2 9 -0.000000008 -0.000002295 -0.000001246 3 9 0.000000225 0.000001187 -0.000001326 4 8 0.000000185 0.000001468 0.000000388 5 7 0.000000126 -0.000001046 0.000002360 6 7 0.000000199 -0.000000194 -0.000001324 7 7 -0.000000010 0.000000540 0.000003366 8 7 -0.000000420 -0.000001155 0.000003945 9 7 0.000000108 0.000002708 0.000001472 10 6 -0.000000165 0.000000102 -0.000000200 11 6 0.000000119 -0.000000508 -0.000001664 12 6 -0.000000336 -0.000001288 0.000001061 13 6 0.000000196 0.000000363 -0.000000499 14 6 0.000000266 0.000000985 -0.000002760 15 6 -0.000000260 -0.000001016 -0.000001124 16 6 -0.000000266 -0.000000885 -0.000000858 17 6 0.000000160 0.000001744 -0.000000291 18 6 -0.000000018 -0.000001213 -0.000000769 19 6 0.000000394 -0.000000577 -0.000001000 20 6 0.000000048 0.000002091 -0.000000581 21 6 -0.000000463 -0.000001987 0.000002808 22 6 -0.000000131 -0.000002410 -0.000001002 23 6 -0.000000040 0.000000865 -0.000001347 24 6 0.000000005 -0.000000251 -0.000000330 25 6 -0.000000331 -0.000000065 0.000003800 26 6 0.000000013 -0.000001165 -0.000000251 27 6 0.000000075 0.000001258 0.000000208 28 6 0.000000188 -0.000000254 0.000000015 29 6 0.000000127 0.000002018 0.000000646 30 6 -0.000000007 0.000001255 0.000000673 31 6 -0.000000193 0.000001630 0.000001285 32 1 0.000000079 -0.000001278 -0.000002258 33 1 -0.000000178 -0.000001362 0.000001337 34 1 -0.000000067 -0.000002369 0.000000446 35 1 0.000000208 0.000001872 -0.000002235 36 1 0.000000236 0.000001461 -0.000003002 37 1 0.000000232 0.000000635 -0.000003823 38 1 -0.000000076 0.000001432 0.000001419 39 1 0.000000120 0.000002745 -0.000000034 40 1 -0.000000029 -0.000001523 -0.000001647 41 1 0.000000169 0.000003250 -0.000000554 42 1 -0.000000213 -0.000002934 0.000002231 43 1 -0.000000125 -0.000003491 -0.000001045 44 1 -0.000000212 0.000000964 0.000004915 45 1 -0.000000083 -0.000002246 -0.000000856 46 1 0.000000028 0.000001806 0.000000229 47 1 -0.000000091 -0.000000924 0.000000018 48 1 0.000000087 0.000003130 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000082 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 4.55D-12 DEPred=-8.22D-11 R=-5.53D-02 Trust test=-5.53D-02 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.20547504D-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: 0.60165 0.39835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 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1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00001 -0.00000 -0.00002 3.02914 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02243 -0.00000 -0.00001 0.00000 -0.00000 -1.02243 D11 1.05205 -0.00000 -0.00001 0.00000 -0.00001 1.05205 D12 3.12376 0.00000 -0.00001 0.00000 -0.00000 3.12376 D13 1.96216 -0.00000 -0.00002 -0.00000 -0.00002 1.96214 D14 -2.24655 -0.00000 -0.00002 -0.00000 -0.00002 -2.24657 D15 -0.17484 -0.00000 -0.00002 -0.00000 -0.00002 -0.17486 D16 -0.02135 0.00000 -0.00000 0.00000 -0.00000 -0.02136 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01894 0.00000 0.00001 0.00000 0.00002 -3.01893 D19 0.12766 0.00000 0.00002 0.00000 0.00002 0.12767 D20 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 -0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D25 3.13114 0.00000 -0.00000 0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12994 0.00000 -0.00000 0.00000 -0.00000 -3.12994 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13990 0.00000 0.00000 -0.00000 0.00000 3.13990 D30 -0.90655 -0.00000 -0.00001 0.00000 -0.00001 -0.90656 D31 1.24126 -0.00000 -0.00001 0.00000 -0.00001 1.24125 D32 -2.99129 0.00000 -0.00001 0.00000 -0.00001 -2.99130 D33 -2.97251 -0.00000 -0.00001 0.00000 -0.00001 -2.97251 D34 -0.82469 -0.00000 -0.00001 0.00000 -0.00001 -0.82470 D35 1.22595 -0.00000 -0.00001 0.00000 -0.00001 1.22594 D36 1.18727 -0.00000 -0.00001 0.00000 -0.00001 1.18726 D37 -2.94810 -0.00000 -0.00001 0.00000 -0.00001 -2.94811 D38 -0.89746 0.00000 -0.00001 0.00000 -0.00001 -0.89747 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 -0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 -0.00000 0.00000 -0.00000 -3.03430 D49 0.11121 -0.00000 -0.00000 0.00000 -0.00000 0.11120 D50 1.19181 -0.00000 -0.00000 0.00000 -0.00000 1.19180 D51 -1.94587 -0.00000 -0.00001 0.00000 -0.00000 -1.94588 D52 -0.92686 -0.00000 -0.00000 0.00000 -0.00000 -0.92687 D53 2.21865 -0.00000 -0.00001 0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 0.00000 -0.00000 0.00000 -0.00000 1.86289 D64 -1.27582 -0.00000 -0.00001 0.00000 -0.00001 -1.27583 D65 -2.26158 0.00000 -0.00001 0.00000 -0.00000 -2.26158 D66 0.88289 -0.00000 -0.00001 0.00000 -0.00001 0.88288 D67 -0.17225 0.00000 -0.00001 0.00000 -0.00000 -0.17225 D68 2.97222 -0.00000 -0.00001 0.00000 -0.00001 2.97221 D69 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D71 -3.13639 -0.00000 0.00000 -0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D73 3.13809 -0.00000 0.00000 -0.00000 0.00000 3.13810 D74 0.00600 -0.00000 0.00000 -0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 -0.00000 0.00000 -0.00000 -0.00262 D79 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 -0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 0.00000 -0.00000 0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 -0.00000 0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00003 -0.00000 0.00002 -2.95250 D90 0.18951 0.00000 0.00003 -0.00000 0.00002 0.18953 D91 0.19915 0.00000 0.00003 -0.00000 0.00003 0.19918 D92 -2.94201 0.00000 0.00003 -0.00000 0.00003 -2.94198 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 -0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.180479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575289 2.611107 2 9 0 -3.549012 -0.892826 1.752685 3 9 0 -6.948408 -0.977030 -1.461321 4 8 0 -0.786726 0.285428 -1.240536 5 7 0 -2.176572 2.001761 0.771954 6 7 0 1.562166 -1.048764 0.241942 7 7 0 -1.970194 2.735660 -0.340506 8 7 0 -3.793240 3.475018 0.761711 9 7 0 8.674541 0.822548 -1.718241 10 6 0 -1.503634 -0.190090 -0.129152 11 6 0 -0.871357 -1.552363 0.278021 12 6 0 -1.367115 0.826946 1.029336 13 6 0 -2.977650 -0.400925 -0.488536 14 6 0 -0.777682 -2.496308 -0.923312 15 6 0 0.491059 -1.368097 0.895002 16 6 0 -3.933643 -0.747347 0.463659 17 6 0 -3.427260 -0.257163 -1.801621 18 6 0 2.658343 -0.942792 1.073574 19 6 0 -5.271763 -0.946246 0.173251 20 6 0 -4.761811 -0.448902 -2.146725 21 6 0 -3.273800 2.445884 1.406126 22 6 0 2.401162 -1.189170 2.394512 23 6 0 -5.660472 -0.789922 -1.148807 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963030 3.608053 -0.300680 26 6 0 5.147291 -0.667889 1.228110 27 6 0 4.015779 -0.122142 -0.835247 28 6 0 6.361363 -0.307410 0.665619 29 6 0 5.226187 0.239258 -1.407633 30 6 0 6.402985 0.149092 -0.656882 31 6 0 7.661388 0.522238 -1.245565 32 1 0 -1.530176 -1.985198 1.038817 33 1 0 -0.318853 1.128052 1.100279 34 1 0 -1.690828 0.404713 1.980777 35 1 0 -0.106672 -2.071761 -1.670563 36 1 0 -1.762968 -2.646166 -1.370752 37 1 0 -0.385889 -3.465412 -0.607132 38 1 0 -1.007182 1.226946 -1.351381 39 1 0 -2.700794 0.003006 -2.562547 40 1 0 -5.980662 -1.210160 0.947697 41 1 0 -5.109342 -0.338284 -3.166637 42 1 0 -3.640996 1.995461 2.317855 43 1 0 3.078619 -1.157047 3.234634 44 1 0 -3.084646 4.365034 -1.061739 45 1 0 5.127620 -1.037398 2.247911 46 1 0 3.095206 -0.057319 -1.403591 47 1 0 7.278735 -0.382182 1.238595 48 1 0 5.267631 0.592308 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542655 4.240033 6.293558 0.000000 5 N 4.969737 3.350232 6.052365 2.987907 0.000000 6 N 2.561670 5.332055 8.679638 3.081413 4.854357 7 N 5.886813 4.476608 6.310539 2.866058 1.348616 8 N 7.035488 4.485503 5.892171 4.818880 2.187283 9 N 9.349406 12.822055 15.728351 9.488534 11.195458 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566914 2.870806 6.372482 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172815 6.377736 2.799780 5.006340 15 C 1.746748 4.157364 7.813505 2.987876 4.299690 16 C 5.211775 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610055 2.753478 3.645578 18 C 2.536694 6.244593 9.935619 4.328063 5.669018 19 C 6.519912 2.337805 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605203 21 C 5.809633 3.367912 5.782848 4.225864 1.342880 22 C 1.716806 5.992023 10.115676 5.054764 5.811229 23 C 7.466646 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622742 11.090075 5.126009 6.663000 25 C 7.005420 4.981726 6.184926 4.081601 2.085482 26 C 4.705202 8.715014 12.394940 6.497352 7.808590 27 C 4.970297 8.032273 11.015271 4.836778 6.740866 28 C 6.079880 9.986990 13.495268 7.421594 8.845334 29 C 6.288641 9.395390 12.235318 6.015412 7.915672 30 C 6.759824 10.292418 13.422927 7.214651 8.892849 31 C 8.194243 11.690380 14.688107 8.451433 10.151100 32 H 2.793711 2.403869 6.051804 3.302107 4.047824 33 H 3.273676 3.865684 7.412432 2.531469 2.079010 34 H 3.199754 2.277824 6.434236 3.347908 2.061009 35 H 4.393193 4.995821 6.931924 2.490731 5.181116 36 H 4.824827 4.002501 5.448211 3.092612 5.134732 37 H 3.899066 4.710869 7.070243 3.825007 5.915945 38 H 5.158967 4.537573 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935424 2.581013 2.606578 5.831134 4.981809 41 H 8.315987 5.190557 2.588100 4.773248 5.439618 42 H 5.661325 2.944500 5.835824 4.871675 2.129410 43 H 2.453881 6.796432 11.073648 6.086771 6.607564 44 H 7.963898 5.981781 6.604996 4.685679 3.126034 45 H 4.432967 8.691956 12.632992 6.992755 8.047742 46 H 4.894653 7.403093 10.085801 3.900443 6.063370 47 H 6.784591 10.851965 14.493273 8.464245 9.762365 48 H 7.113974 9.871685 12.354618 6.178101 8.226047 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902685 12.985813 0.000000 10 C 3.205333 2.970246 4.412364 10.351130 0.000000 11 C 2.485347 4.469581 5.834888 10.037402 1.556069 12 C 3.566366 2.425563 3.601388 10.410766 1.547609 13 C 4.643621 3.297733 4.153461 11.780603 1.531774 14 C 2.987991 5.397706 6.898524 10.049440 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078376 4.235200 12.891531 2.562597 17 C 5.449510 3.635229 4.542443 12.150157 2.549900 18 C 1.380016 6.078978 7.825422 6.863330 4.397176 19 C 6.835043 4.971995 4.698925 14.184702 3.855128 20 C 6.786623 4.604019 4.979385 13.503176 3.841003 21 C 6.079017 2.198654 1.320684 12.456313 3.526886 22 C 2.314559 6.480229 7.924097 7.766404 4.755467 23 C 7.359870 5.167323 5.032529 14.436652 4.321898 24 C 2.458056 6.843442 8.752873 5.388561 5.513376 25 C 6.515964 1.322263 1.354851 12.049962 4.072487 26 C 3.737742 8.043835 9.864801 4.831551 6.804796 27 C 2.835344 6.651591 8.744748 4.834893 5.564809 28 C 4.874567 8.926780 10.836604 3.508616 7.905922 29 C 4.219614 7.691468 9.824778 3.511104 6.863625 30 C 5.067176 8.769296 10.818373 2.596150 7.931467 31 C 6.471570 9.923998 11.998190 1.157623 9.260206 32 H 3.327837 4.937878 5.917111 10.937141 2.141790 33 H 3.002250 2.717938 4.206453 9.429663 2.157013 34 H 3.964608 3.301471 3.915741 11.013547 2.200144 35 H 2.736644 5.324760 7.090381 9.246026 2.805020 36 H 4.026039 5.483466 6.792517 11.004287 2.764260 37 H 3.218080 6.405810 7.851965 10.085265 3.493645 38 H 3.784057 2.055597 4.157055 9.697107 1.936053 39 H 5.210010 3.597032 4.929401 11.436028 2.718803 40 H 7.577493 5.771726 5.174002 15.033766 4.716347 41 H 7.525438 5.224022 5.630747 13.908301 4.716928 42 H 6.375706 3.225888 2.152638 13.013004 3.915711 43 H 3.356719 7.309262 8.648343 7.730726 5.766030 44 H 7.252699 2.101676 2.149233 12.298727 4.911056 45 H 4.091027 8.444810 10.107049 5.636525 7.095201 46 H 2.457835 5.881255 8.038447 5.657044 4.774008 47 H 5.840959 9.887223 11.734310 3.484614 8.890311 48 H 4.855244 7.832898 10.030404 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215827 19 C 4.443188 4.373027 2.449141 4.878719 5.823143 20 C 4.715151 4.820697 2.436212 4.643479 6.139191 21 C 4.798992 2.529501 3.432458 6.006841 5.383480 22 C 3.914182 4.486462 6.153447 4.777197 2.434962 23 C 5.054975 5.078532 2.790128 5.177281 6.507901 24 C 4.935173 5.536392 7.009761 5.305169 3.583005 25 C 5.598204 3.471375 4.013404 6.513574 6.174339 26 C 6.157036 6.686668 8.308598 6.563310 4.720355 27 C 5.212389 5.775204 7.007565 5.349924 4.119444 28 C 7.349312 7.819746 9.410525 7.634261 5.969769 29 C 6.575057 7.053781 8.279946 6.615461 5.505194 30 C 7.528947 7.979804 9.398253 7.657095 6.297704 31 C 8.912520 9.315679 10.705813 8.968465 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176293 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157003 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043936 3.425742 5.676783 6.473863 41 H 5.594656 5.741796 3.423487 5.334122 6.994421 42 H 4.941546 2.862909 3.749470 6.235360 5.514700 43 H 4.949763 5.344541 7.149273 5.826937 3.494838 44 H 6.458265 4.454275 4.801497 7.240114 7.034436 45 H 6.335091 6.866024 8.578381 6.859858 4.841221 46 H 4.560329 5.158814 6.151014 4.602021 3.712580 47 H 8.289513 8.732496 10.400805 8.605185 6.867505 48 H 7.044916 7.487025 8.529250 6.954236 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394166 4.197577 6.839885 4.125334 4.818373 22 C 6.637255 7.242008 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742090 1.474970 9.246084 9.113564 25 C 4.527231 4.172317 7.361970 5.128011 4.806494 26 C 9.113400 9.103345 2.508848 10.476015 10.470328 27 C 8.079069 7.506726 2.481873 9.378414 8.881038 28 C 10.306381 10.094897 3.779219 11.661053 11.474071 29 C 9.400937 8.676624 3.761310 10.682301 10.038921 30 C 10.435761 9.905008 4.267204 11.755366 11.279623 31 C 11.788894 11.129904 5.705714 13.093352 12.493641 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121785 4.472364 3.626680 5.449165 5.724482 34 H 2.942637 4.214239 4.642637 4.232651 5.214966 35 H 4.577629 3.786324 4.055880 5.598625 4.952850 36 H 3.417953 2.943272 5.331435 4.193484 3.797783 37 H 4.595762 4.579258 4.296014 5.552203 5.533387 38 H 3.969431 2.874382 4.901453 5.023337 4.187873 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323655 4.700008 7.061391 3.989031 5.211872 43 H 7.551025 8.276480 2.211950 8.896369 9.535872 44 H 5.402229 4.693561 8.106447 5.875234 5.211915 45 H 9.239814 9.497023 2.735936 10.604701 10.837896 46 H 7.305305 6.537655 2.666694 8.560537 7.901792 47 H 11.245056 11.129999 4.657203 12.608256 12.507581 48 H 9.738726 8.758999 4.631821 10.965088 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763856 8.815013 0.000000 24 C 7.894089 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228546 8.128332 0.000000 26 C 8.980091 3.028770 11.066723 1.400548 9.295063 27 C 8.047140 3.765219 9.704333 1.400289 7.931198 28 C 10.048151 4.410189 12.167559 2.421230 10.159178 29 C 9.221508 4.947472 10.938261 2.420435 8.923979 30 C 10.157333 5.207354 12.109944 2.792413 9.990672 31 C 11.415349 6.621861 13.386675 4.230940 11.103752 32 H 4.775942 4.234027 4.824285 5.696455 5.927207 33 H 3.249912 3.800400 6.104908 4.647112 3.886485 34 H 2.646205 4.410899 5.194181 5.927456 4.133392 35 H 6.317106 4.857266 5.723639 4.842779 6.503511 36 H 5.993549 5.800002 4.322665 6.365261 6.457589 37 H 6.880164 4.686022 5.939098 5.334317 7.534553 38 H 3.771898 5.611251 5.075619 5.596463 3.255608 39 H 4.695354 7.212743 3.374477 7.350507 4.263938 40 H 4.572080 8.505804 2.162048 9.972978 5.820629 41 H 5.659591 9.383926 2.139944 9.782493 5.328596 42 H 1.081186 6.830478 4.884095 8.231083 3.149098 43 H 7.528465 1.079716 9.783714 2.942530 8.467949 44 H 3.131976 8.537502 5.763335 8.743885 1.080287 45 H 9.133767 2.734611 11.312907 2.160692 9.671306 46 H 7.397619 4.023477 8.789967 2.144554 7.166142 47 H 10.926207 5.077212 13.163928 3.406425 11.098878 48 H 9.545825 5.889418 11.089657 3.405707 9.021136 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388422 33 H 5.755039 4.909000 6.846516 6.150370 7.016344 34 H 6.962532 6.385369 8.189905 7.704142 8.516596 35 H 6.162572 4.636094 7.099729 5.818017 6.952364 36 H 7.643255 6.328616 8.696054 7.561437 8.660593 37 H 6.466091 5.532104 7.557664 6.772059 7.691289 38 H 6.936981 5.226525 7.792175 6.311385 7.520284 39 H 8.741373 6.936251 9.624973 8.014154 9.302241 40 H 11.144687 10.212322 12.378212 11.543044 12.560930 41 H 11.163376 9.420718 12.093975 10.500039 11.792798 42 H 9.247430 8.547075 10.396168 9.777037 10.636715 43 H 2.923152 4.302700 4.254190 5.302109 5.282169 44 H 9.916577 8.402504 10.679072 9.285021 10.390053 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339918 3.341168 0.000000 34 H 9.893788 2.573864 1.783483 0.000000 35 H 8.200744 3.061796 4.238088 4.687725 0.000000 36 H 9.943487 2.509401 4.736684 4.532749 1.778523 37 H 9.003756 2.491902 4.900986 4.835081 1.775137 38 H 8.697811 4.037876 2.548375 3.499531 3.434278 39 H 10.458434 4.277046 4.511725 4.671530 3.439442 40 H 13.925413 4.518387 6.127528 4.698696 6.488560 41 H 12.943051 5.762690 6.580691 6.223677 5.501808 42 H 11.942036 4.683711 3.643010 2.539145 6.703822 43 H 6.625251 5.171890 4.617355 5.172899 5.919776 44 H 11.413943 6.866888 4.775142 5.184956 7.118380 45 H 4.588771 6.832750 5.972462 6.974402 6.619830 46 H 4.605526 5.574606 4.396620 5.879927 3.792265 47 H 2.671226 8.955807 7.747469 9.034550 8.115547 48 H 2.672554 8.056059 6.631185 8.241826 6.046498 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052541 4.605688 2.415217 0.000000 40 H 5.022575 6.229378 5.996729 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506494 4.295010 42 H 6.219124 6.998029 4.581581 5.354641 4.198497 43 H 6.846023 5.664851 6.588531 8.267687 9.343634 44 H 7.141375 8.294929 3.774565 4.628936 6.596024 45 H 7.947519 6.666731 7.464446 9.247000 11.185452 46 H 5.505004 4.936342 4.299029 5.911043 9.446110 47 H 9.679189 8.465192 8.829138 10.685880 13.288408 48 H 7.813016 7.194263 6.398728 7.991252 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138571 0.000000 43 H 10.425419 7.478772 0.000000 44 H 5.536352 4.164859 9.324057 0.000000 45 H 11.601788 9.278564 2.277354 10.372143 0.000000 46 H 8.396540 7.964891 4.766845 7.606881 4.292403 47 H 13.148097 11.227578 4.714399 11.628725 2.464817 48 H 10.444487 10.192807 6.321585 9.266689 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957210484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2131 1083. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000044 -0.000002987 -0.000001601 2 9 -0.000000020 -0.000002274 -0.000001033 3 9 0.000000222 0.000001175 -0.000001334 4 8 0.000000053 0.000001298 0.000000445 5 7 -0.000000057 -0.000001034 0.000002419 6 7 -0.000000036 -0.000000135 -0.000000981 7 7 -0.000000402 0.000000184 0.000002878 8 7 -0.000000194 -0.000001212 0.000003916 9 7 0.000000090 0.000002587 0.000001521 10 6 0.000000096 0.000000039 -0.000000293 11 6 0.000000133 -0.000000444 -0.000001686 12 6 -0.000000158 -0.000001376 0.000000969 13 6 0.000000185 0.000000360 -0.000000433 14 6 0.000000256 0.000001006 -0.000002760 15 6 0.000000082 -0.000001023 -0.000001507 16 6 -0.000000106 -0.000000878 -0.000000921 17 6 -0.000000005 0.000001785 -0.000000482 18 6 -0.000000016 -0.000001042 -0.000000926 19 6 0.000000024 -0.000000573 -0.000001262 20 6 0.000000137 0.000002086 -0.000000583 21 6 -0.000000485 -0.000001737 0.000002830 22 6 -0.000000056 -0.000002612 -0.000001061 23 6 0.000000068 0.000000900 -0.000001187 24 6 0.000000027 -0.000000293 -0.000000310 25 6 -0.000000128 0.000000243 0.000004140 26 6 -0.000000017 -0.000001053 -0.000000321 27 6 0.000000077 0.000001188 0.000000193 28 6 0.000000055 -0.000000220 -0.000000063 29 6 0.000000231 0.000001946 0.000000719 30 6 0.000000104 0.000001215 0.000000599 31 6 -0.000000323 0.000001828 0.000001289 32 1 0.000000049 -0.000001317 -0.000002229 33 1 -0.000000136 -0.000001297 0.000001390 34 1 -0.000000144 -0.000002415 0.000000537 35 1 0.000000205 0.000001875 -0.000002237 36 1 0.000000237 0.000001431 -0.000003005 37 1 0.000000257 0.000000654 -0.000003856 38 1 -0.000000055 0.000001442 0.000001484 39 1 0.000000143 0.000002710 -0.000000012 40 1 0.000000017 -0.000001516 -0.000001592 41 1 0.000000207 0.000003230 -0.000000506 42 1 -0.000000209 -0.000002949 0.000002243 43 1 -0.000000085 -0.000003516 -0.000001001 44 1 -0.000000233 0.000000959 0.000004956 45 1 -0.000000076 -0.000002195 -0.000000790 46 1 0.000000059 0.000001762 0.000000225 47 1 -0.000000101 -0.000000883 0.000000079 48 1 0.000000071 0.000003077 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004956 RMS 0.000001447 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 0.000000089 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -3.23D-11 DEPred=-3.18D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.08320169D-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= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 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0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.254267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742413 -1.575323 2.611092 2 9 0 -3.549009 -0.892817 1.752686 3 9 0 -6.948419 -0.977023 -1.461304 4 8 0 -0.786732 0.285415 -1.240554 5 7 0 -2.176556 2.001755 0.771947 6 7 0 1.562161 -1.048769 0.241935 7 7 0 -1.970188 2.735649 -0.340517 8 7 0 -3.793189 3.475051 0.761745 9 7 0 8.674533 0.822580 -1.718221 10 6 0 -1.503635 -0.190100 -0.129164 11 6 0 -0.871362 -1.552375 0.278005 12 6 0 -1.367104 0.826935 1.029322 13 6 0 -2.977654 -0.400929 -0.488540 14 6 0 -0.777686 -2.496316 -0.923331 15 6 0 0.491053 -1.368113 0.894989 16 6 0 -3.933645 -0.747342 0.463661 17 6 0 -3.427270 -0.257172 -1.801624 18 6 0 2.658335 -0.942802 1.073570 19 6 0 -5.271767 -0.946237 0.173260 20 6 0 -4.761823 -0.448909 -2.146721 21 6 0 -3.273756 2.445905 1.406148 22 6 0 2.401153 -1.189198 2.394504 23 6 0 -5.660481 -0.789919 -1.148797 24 6 0 3.961471 -0.574991 0.488684 25 6 0 -2.963002 3.608067 -0.300666 26 6 0 5.147276 -0.667843 1.228128 27 6 0 4.015778 -0.122176 -0.835257 28 6 0 6.361348 -0.307357 0.665642 29 6 0 5.226186 0.239232 -1.407638 30 6 0 6.402977 0.149110 -0.656871 31 6 0 7.661379 0.522265 -1.245549 32 1 0 -1.530182 -1.985211 1.038799 33 1 0 -0.318840 1.128035 1.100260 34 1 0 -1.690815 0.404703 1.980765 35 1 0 -0.106675 -2.071769 -1.670580 36 1 0 -1.762973 -2.646171 -1.370772 37 1 0 -0.385896 -3.465423 -0.607153 38 1 0 -1.007187 1.226934 -1.351398 39 1 0 -2.700805 0.002990 -2.562554 40 1 0 -5.980664 -1.210143 0.947711 41 1 0 -5.109358 -0.338295 -3.166632 42 1 0 -3.640941 1.995491 2.317886 43 1 0 3.078609 -1.157086 3.234629 44 1 0 -3.084620 4.365050 -1.061722 45 1 0 5.127601 -1.037321 2.247941 46 1 0 3.095211 -0.057385 -1.403613 47 1 0 7.278714 -0.382093 1.238632 48 1 0 5.267635 0.592255 -2.431986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429331 0.000000 3 F 8.723031 4.678976 0.000000 4 O 4.542665 4.240034 6.293557 0.000000 5 N 4.969741 3.350227 6.052371 2.987908 0.000000 6 N 2.561670 5.332049 8.679639 3.081415 4.854340 7 N 5.886823 4.476599 6.310537 2.866056 1.348616 8 N 7.035485 4.485517 5.892231 4.818896 2.187283 9 N 9.349408 12.822042 15.728357 9.488533 11.195425 10 C 3.804285 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347192 2.385509 3.818291 12 C 3.566918 2.870803 6.372485 2.404664 1.449709 13 C 4.982551 2.364634 4.128574 2.415933 2.829041 14 C 3.956144 4.172829 6.377743 2.799775 5.006341 15 C 1.746748 4.157361 7.813502 2.987882 4.299685 16 C 5.211768 1.353031 3.584286 3.724781 3.277184 17 C 6.212555 3.612754 3.610054 2.753478 3.645587 18 C 2.536694 6.244583 9.935617 4.328068 5.669001 19 C 6.519903 2.337806 2.341775 4.861210 4.316180 20 C 7.362215 4.107718 2.351574 4.142670 4.605212 21 C 5.809628 3.367925 5.782894 4.225876 1.342880 22 C 1.716806 5.992011 10.115670 5.054774 5.811222 23 C 7.466637 3.589917 1.338452 4.991812 4.860085 24 C 3.983417 7.622730 11.090075 5.126012 6.662975 25 C 7.005424 4.981728 6.184956 4.081612 2.085482 26 C 4.705203 8.714996 12.394938 6.497350 7.808545 27 C 4.970299 8.032269 11.015276 4.836786 6.740860 28 C 6.079881 9.986972 13.495267 7.421591 8.845287 29 C 6.288643 9.395384 12.235324 6.015417 7.915660 30 C 6.759825 10.292405 13.422930 7.214651 8.892818 31 C 8.194244 11.690366 14.688111 8.451432 10.151066 32 H 2.793708 2.403876 6.051797 3.302107 4.047827 33 H 3.273685 3.865681 7.412435 2.531470 2.079011 34 H 3.199752 2.277820 6.434237 3.347908 2.061009 35 H 4.393191 4.995832 6.931935 2.490726 5.181114 36 H 4.824823 4.002521 5.448220 3.092604 5.134736 37 H 3.899059 4.710884 7.070248 3.825003 5.915946 38 H 5.158979 4.537570 6.337803 0.973316 2.544871 39 H 6.411976 4.488120 4.496154 2.343315 3.922856 40 H 6.935413 2.581012 2.606579 5.831133 4.981808 41 H 8.315982 5.190557 2.588100 4.773247 5.439629 42 H 5.661314 2.944525 5.835883 4.871689 2.129410 43 H 2.453881 6.796419 11.073639 6.086783 6.607559 44 H 7.963904 5.981782 6.605025 4.685690 3.126034 45 H 4.432967 8.691934 12.632988 6.992751 8.047687 46 H 4.894656 7.403096 10.085810 3.900460 6.063386 47 H 6.784591 10.851943 14.493271 8.464239 9.762308 48 H 7.113976 9.871683 12.354627 6.178108 8.226047 6 7 8 9 10 6 N 0.000000 7 N 5.209468 0.000000 8 N 7.029575 2.255001 0.000000 9 N 7.611176 10.902660 12.985759 0.000000 10 C 3.205329 2.970244 4.412382 10.351122 0.000000 11 C 2.485347 4.469579 5.834903 10.037402 1.556069 12 C 3.566348 2.425564 3.601389 10.410739 1.547609 13 C 4.643620 3.297729 4.153497 11.780601 1.531774 14 C 2.987996 5.397703 6.898548 10.049447 2.544865 15 C 1.294501 4.942171 6.467513 8.865514 2.532862 16 C 5.508529 4.078368 4.235232 12.891525 2.562598 17 C 5.449511 3.635230 4.542494 12.150163 2.549900 18 C 1.380016 6.078970 7.825396 6.863331 4.397173 19 C 6.835041 4.971988 4.698967 14.184699 3.855129 20 C 6.786625 4.604020 4.979447 13.503183 3.841003 21 C 6.078999 2.198654 1.320684 12.456263 3.526901 22 C 2.314559 6.480231 7.924077 7.766406 4.755468 23 C 7.359870 5.167320 5.032586 14.436655 4.321898 24 C 2.458056 6.843427 8.752837 5.388561 5.513371 25 C 6.515953 1.322264 1.354851 12.049922 4.072498 26 C 3.737745 8.043800 9.864736 4.831550 6.804786 27 C 2.835340 6.651596 8.744737 4.834893 5.564809 28 C 4.874569 8.926743 10.836534 3.508615 7.905911 29 C 4.219611 7.691466 9.824758 3.511104 6.863623 30 C 5.067176 8.769274 10.818325 2.596150 7.931460 31 C 6.471570 9.923973 11.998137 1.157623 9.260198 32 H 3.327837 4.937878 5.917130 10.937142 2.141791 33 H 3.002226 2.717943 4.206445 9.429629 2.157012 34 H 3.964588 3.301471 3.915740 11.013517 2.200143 35 H 2.736650 5.324755 7.090402 9.246033 2.805020 36 H 4.026044 5.483462 6.792553 11.004294 2.764260 37 H 3.218088 6.405807 7.851988 10.085277 3.493645 38 H 3.784056 2.055596 4.157068 9.697101 1.936053 39 H 5.210013 3.597037 4.929451 11.436037 2.718802 40 H 7.577490 5.771717 5.174039 15.033760 4.716347 41 H 7.525441 5.224025 5.630814 13.908313 4.716928 42 H 6.375685 3.225888 2.152638 13.012946 3.915730 43 H 3.356719 7.309269 8.648321 7.730729 5.766032 44 H 7.252691 2.101676 2.149233 12.298689 4.911066 45 H 4.091034 8.444764 10.106967 5.636524 7.095189 46 H 2.457827 5.881283 8.038466 5.657044 4.774015 47 H 5.840962 9.887174 11.734224 3.484613 8.890297 48 H 4.855239 7.832909 10.030402 3.488476 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899265 3.069128 0.000000 15 C 1.506916 2.879068 3.857659 2.487736 0.000000 16 C 3.171770 3.063569 1.393056 3.865583 4.488803 17 C 3.540491 3.665219 1.395354 3.578472 4.884585 18 C 3.669232 4.397509 5.873516 4.266997 2.215828 19 C 4.443190 4.373028 2.449141 4.878731 5.823141 20 C 4.715148 4.820700 2.436212 4.643480 6.139190 21 C 4.799005 2.529502 3.432489 6.006862 5.383475 22 C 3.914182 4.486455 6.153444 4.777197 2.434961 23 C 5.054974 5.078534 2.790128 5.177288 6.507899 24 C 4.935173 5.536370 7.009759 5.305175 3.583005 25 C 5.598212 3.471376 4.013423 6.513587 6.174339 26 C 6.157040 6.686631 8.308591 6.563328 4.720357 27 C 5.212385 5.775196 7.007568 5.349916 4.119441 28 C 7.349315 7.819709 9.410518 7.634277 5.969771 29 C 6.575054 7.053768 8.279948 6.615456 5.505192 30 C 7.528947 7.979778 9.398251 7.657102 6.297704 31 C 8.912520 9.315651 10.705810 8.968471 7.718096 32 H 1.095536 2.816887 2.633987 2.162737 2.118227 33 H 2.857617 1.092954 3.454172 4.176288 2.632265 34 H 2.720487 1.090097 2.898700 4.205174 3.013692 35 H 2.156733 4.156998 3.525825 1.090357 2.726638 36 H 2.170214 4.240240 2.700907 1.092451 3.442055 37 H 2.163085 4.697357 4.015271 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754797 3.745030 39 H 3.719516 3.919084 2.131040 3.554148 4.901275 40 H 5.164358 5.043935 3.425742 5.676796 6.473859 41 H 5.594652 5.741799 3.423487 5.334120 6.994420 42 H 4.941562 2.862910 3.749507 6.235387 5.514694 43 H 4.949762 5.344537 7.149271 5.826936 3.494837 44 H 6.458274 4.454277 4.801514 7.240128 7.034438 45 H 6.335099 6.865980 8.578373 6.859887 4.841227 46 H 4.560322 5.158823 6.151022 4.601999 3.712576 47 H 8.289517 8.732452 10.400796 8.605208 6.867507 48 H 7.044911 7.487021 8.529254 6.954223 6.142274 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765458 0.000000 19 C 1.383641 2.788753 7.981045 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394195 4.197618 6.839857 4.125371 4.818420 22 C 6.637248 7.242008 1.368109 7.991662 8.513459 23 C 2.363006 2.386888 8.611910 1.386855 1.385542 24 C 7.897036 7.742093 1.474970 9.246079 9.113567 25 C 4.527243 4.172349 7.361954 5.128029 4.806530 26 C 9.113389 9.103345 2.508848 10.476006 10.470329 27 C 8.079068 7.506734 2.481874 9.378415 8.881046 28 C 10.306370 10.094898 3.779219 11.661045 11.474073 29 C 9.400936 8.676632 3.761310 10.682302 10.038930 30 C 10.435754 9.905013 4.267205 11.755362 11.279629 31 C 11.788887 11.129909 5.705714 13.093348 12.493648 32 H 2.764007 3.827932 4.316423 3.978452 4.790748 33 H 4.121784 4.472367 3.626658 5.449166 5.724485 34 H 2.942634 4.214240 4.642616 4.232650 5.214967 35 H 4.577640 3.786329 4.055885 5.598637 4.952857 36 H 3.417970 2.943269 5.331439 4.193501 3.797784 37 H 4.595773 4.579256 4.296020 5.552214 5.533386 38 H 3.969428 2.874383 4.901456 5.023335 4.187873 39 H 3.352740 1.083720 6.544945 3.872409 2.150564 40 H 2.153782 3.871281 8.644051 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323697 4.700054 7.061357 3.989082 5.211927 43 H 7.551017 8.276481 2.211950 8.896359 9.535870 44 H 5.402239 4.693592 8.106436 5.875250 5.211951 45 H 9.239801 9.497022 2.735937 10.604690 10.837896 46 H 7.305311 6.537666 2.666695 8.560543 7.901803 47 H 11.245042 11.129997 4.657203 12.608244 12.507582 48 H 9.738728 8.759009 4.631821 10.965092 10.087389 21 22 23 24 25 21 C 0.000000 22 C 6.811418 0.000000 23 C 4.763901 8.815007 0.000000 24 C 7.894052 2.538502 9.762658 0.000000 25 C 2.088158 7.684521 5.228575 8.128307 0.000000 26 C 8.980028 3.028768 11.066720 1.400548 9.295012 27 C 8.047126 3.765223 9.704338 1.400289 7.931196 28 C 10.048086 4.410188 12.167556 2.421230 10.159124 29 C 9.221486 4.947475 10.938266 2.420435 8.923970 30 C 10.157287 5.207356 12.109945 2.792414 9.990637 31 C 11.415299 6.621863 13.386677 4.230940 11.103713 32 H 4.775959 4.234026 4.824279 5.696455 5.927217 33 H 3.249904 3.800395 6.104910 4.647083 3.886483 34 H 2.646203 4.410885 5.194182 5.927431 4.133392 35 H 6.317122 4.857267 5.723649 4.842785 6.503523 36 H 5.993579 5.800002 4.322675 6.365266 6.457608 37 H 6.880183 4.686021 5.939103 5.334327 7.534565 38 H 3.771907 5.611262 5.075617 5.596462 3.255618 39 H 4.695392 7.212747 3.374477 7.350513 4.263974 40 H 4.572111 8.505792 2.162048 9.972971 5.820642 41 H 5.659640 9.383925 2.139944 9.782499 5.328638 42 H 1.081186 6.830448 4.884152 8.231040 3.149097 43 H 7.528441 1.079716 9.783707 2.942532 8.467943 44 H 3.131976 8.537498 5.763363 8.743864 1.080287 45 H 9.133689 2.734605 11.312902 2.160693 9.671241 46 H 7.397632 4.023483 8.789976 2.144554 7.166169 47 H 10.926127 5.077209 13.163924 3.406425 11.098809 48 H 9.545818 5.889423 11.089666 3.405707 9.021144 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426075 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808800 6.143343 8.076552 7.522082 8.388423 33 H 5.754994 4.908988 6.846471 6.150353 7.016312 34 H 6.962493 6.385357 8.189866 7.704126 8.516567 35 H 6.162590 4.636086 7.099746 5.818012 6.952372 36 H 7.643272 6.328609 8.696069 7.561432 8.660600 37 H 6.466120 5.532094 7.557691 6.772053 7.691301 38 H 6.936970 5.226536 7.792163 6.311391 7.520279 39 H 8.741377 6.936261 9.624977 8.014165 9.302248 40 H 11.144675 10.212321 12.378200 11.543043 12.560924 41 H 11.163381 9.420729 12.093981 10.500051 11.792808 42 H 9.247361 8.547056 10.396095 9.777009 10.636662 43 H 2.923148 4.302708 4.254188 5.302117 5.282173 44 H 9.916529 8.402507 10.679020 9.285016 10.390021 45 H 1.084859 3.402903 2.135100 3.873314 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874960 1.084188 3.406121 2.154536 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339885 3.341171 0.000000 34 H 9.893758 2.573867 1.783483 0.000000 35 H 8.200751 3.061796 4.238078 4.687721 0.000000 36 H 9.943494 2.509401 4.736681 4.532752 1.778523 37 H 9.003768 2.491902 4.900980 4.835081 1.775137 38 H 8.697804 4.037875 2.548378 3.499531 3.434274 39 H 10.458442 4.277037 4.511728 4.671531 3.439441 40 H 13.925406 4.518386 6.127527 4.698694 6.488574 41 H 12.943062 5.762680 6.580695 6.223679 5.501813 42 H 11.941980 4.683733 3.642999 2.539143 6.703842 43 H 6.625254 5.171887 4.617355 5.172887 5.919776 44 H 11.413907 6.866898 4.775141 5.184956 7.118392 45 H 4.588769 6.832759 5.972408 6.974354 6.619858 46 H 4.605526 5.574599 4.396629 5.879931 3.792240 47 H 2.671226 8.955812 7.747416 9.034503 8.115570 48 H 2.672554 8.056053 6.631178 8.241818 6.046483 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791462 0.000000 39 H 3.052528 4.605679 2.415219 0.000000 40 H 5.022595 6.229391 5.996725 4.954909 0.000000 41 H 4.444064 6.216185 4.751087 2.506494 4.295011 42 H 6.219164 6.998054 4.581592 5.354681 4.198544 43 H 6.846021 5.664848 6.588544 8.267692 9.343619 44 H 7.141393 8.294941 3.774575 4.628972 6.596035 45 H 7.947546 6.666775 7.464430 9.247002 11.185437 46 H 5.504983 4.936312 4.299054 5.911057 9.446114 47 H 9.679211 8.465228 8.829120 10.685883 13.288393 48 H 7.813003 7.194245 6.398740 7.991265 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138627 0.000000 43 H 10.425419 7.478737 0.000000 44 H 5.536395 4.164859 9.324055 0.000000 45 H 11.601792 9.278479 2.277338 10.372081 0.000000 46 H 8.396553 7.964898 4.766855 7.606914 4.292404 47 H 13.148102 11.227491 4.714393 11.628657 2.464815 48 H 10.444501 10.192795 6.321594 9.266702 4.957503 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489780 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890441 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951789425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000003072 -0.000001713 2 9 -0.000000048 -0.000002266 -0.000001272 3 9 0.000000167 0.000001182 -0.000001345 4 8 0.000000138 0.000001440 0.000000463 5 7 0.000000117 -0.000000913 0.000002433 6 7 0.000000258 -0.000000190 -0.000001363 7 7 -0.000000095 0.000000505 0.000003441 8 7 -0.000000497 -0.000001232 0.000003954 9 7 0.000000146 0.000002691 0.000001459 10 6 -0.000000196 0.000000062 -0.000000249 11 6 0.000000102 -0.000000488 -0.000001701 12 6 -0.000000372 -0.000001265 0.000001027 13 6 0.000000127 0.000000314 -0.000000437 14 6 0.000000271 0.000001017 -0.000002733 15 6 -0.000000365 -0.000001016 -0.000001122 16 6 -0.000000168 -0.000000902 -0.000000977 17 6 0.000000226 0.000001766 -0.000000146 18 6 0.000000118 -0.000001198 -0.000000666 19 6 0.000000419 -0.000000564 -0.000000974 20 6 0.000000082 0.000002101 -0.000000625 21 6 -0.000000394 -0.000002037 0.000002850 22 6 -0.000000184 -0.000002391 -0.000001093 23 6 -0.000000051 0.000000854 -0.000001286 24 6 -0.000000048 -0.000000277 -0.000000367 25 6 -0.000000181 0.000000011 0.000003663 26 6 -0.000000118 -0.000001180 -0.000000228 27 6 0.000000038 0.000001206 0.000000325 28 6 0.000000243 -0.000000280 0.000000068 29 6 0.000000014 0.000002044 0.000000557 30 6 -0.000000028 0.000001204 0.000000724 31 6 -0.000000040 0.000001735 0.000001203 32 1 0.000000096 -0.000001293 -0.000002284 33 1 -0.000000206 -0.000001345 0.000001342 34 1 -0.000000048 -0.000002364 0.000000438 35 1 0.000000201 0.000001863 -0.000002243 36 1 0.000000238 0.000001460 -0.000003006 37 1 0.000000244 0.000000623 -0.000003827 38 1 -0.000000034 0.000001426 0.000001406 39 1 0.000000094 0.000002723 -0.000000056 40 1 -0.000000041 -0.000001523 -0.000001659 41 1 0.000000162 0.000003251 -0.000000567 42 1 -0.000000193 -0.000002961 0.000002237 43 1 -0.000000156 -0.000003494 -0.000001069 44 1 -0.000000221 0.000000987 0.000004893 45 1 -0.000000081 -0.000002236 -0.000000867 46 1 0.000000032 0.000001817 0.000000243 47 1 -0.000000072 -0.000000928 0.000000019 48 1 0.000000101 0.000003135 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000088 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= 7.28D-12 DEPred=-3.25D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.31452560D-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= 2.99135039D-03 Quartic linear search produced a step of -0.56427. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 -0.00000 -0.00000 -0.00000 -3.03430 D49 0.11121 -0.00000 -0.00000 -0.00000 -0.00000 0.11121 D50 1.19181 0.00000 -0.00000 -0.00000 -0.00000 1.19180 D51 -1.94587 0.00000 -0.00000 -0.00000 -0.00000 -1.94587 D52 -0.92686 -0.00000 -0.00000 -0.00000 -0.00000 -0.92686 D53 2.21865 -0.00000 -0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 0.00000 -0.00000 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D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02411 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-3.290393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742418 -1.575304 2.611101 2 9 0 -3.549011 -0.892821 1.752685 3 9 0 -6.948412 -0.977024 -1.461314 4 8 0 -0.786728 0.285422 -1.240543 5 7 0 -2.176564 2.001758 0.771952 6 7 0 1.562164 -1.048768 0.241939 7 7 0 -1.970191 2.735654 -0.340511 8 7 0 -3.793219 3.475031 0.761725 9 7 0 8.674536 0.822565 -1.718233 10 6 0 -1.503634 -0.190095 -0.129157 11 6 0 -0.871359 -1.552369 0.278015 12 6 0 -1.367109 0.826941 1.029330 13 6 0 -2.977651 -0.400926 -0.488537 14 6 0 -0.777685 -2.496313 -0.923319 15 6 0 0.491056 -1.368105 0.894997 16 6 0 -3.933644 -0.747344 0.463659 17 6 0 -3.427263 -0.257166 -1.801623 18 6 0 2.658339 -0.942797 1.073572 19 6 0 -5.271764 -0.946240 0.173254 20 6 0 -4.761816 -0.448903 -2.146724 21 6 0 -3.273780 2.445892 1.406136 22 6 0 2.401158 -1.189182 2.394509 23 6 0 -5.660475 -0.789919 -1.148803 24 6 0 3.961475 -0.574992 0.488683 25 6 0 -2.963019 3.608057 -0.300675 26 6 0 5.147285 -0.667869 1.228118 27 6 0 4.015778 -0.122157 -0.835251 28 6 0 6.361356 -0.307386 0.665628 29 6 0 5.226186 0.239247 -1.407636 30 6 0 6.402981 0.149101 -0.656878 31 6 0 7.661383 0.522251 -1.245558 32 1 0 -1.530179 -1.985203 1.038810 33 1 0 -0.318847 1.128044 1.100270 34 1 0 -1.690821 0.404709 1.980772 35 1 0 -0.106673 -2.071767 -1.670569 36 1 0 -1.762971 -2.646168 -1.370760 37 1 0 -0.385895 -3.465418 -0.607140 38 1 0 -1.007184 1.226940 -1.351389 39 1 0 -2.700798 0.003000 -2.562550 40 1 0 -5.980663 -1.210150 0.947703 41 1 0 -5.109348 -0.338287 -3.166635 42 1 0 -3.640971 1.995474 2.317869 43 1 0 3.078615 -1.157063 3.234632 44 1 0 -3.084636 4.365038 -1.061733 45 1 0 5.127612 -1.037365 2.247924 46 1 0 3.095208 -0.057349 -1.403601 47 1 0 7.278725 -0.382142 1.238611 48 1 0 5.267632 0.592285 -2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542659 4.240033 6.293557 0.000000 5 N 4.969738 3.350229 6.052367 2.987907 0.000000 6 N 2.561670 5.332052 8.679638 3.081413 4.854349 7 N 5.886817 4.476603 6.310536 2.866057 1.348616 8 N 7.035486 4.485507 5.892193 4.818887 2.187283 9 N 9.349407 12.822048 15.728352 9.488531 11.195441 10 C 3.804283 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127215 6.347193 2.385509 3.818291 12 C 3.566915 2.870805 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128574 2.415933 2.829039 14 C 3.956146 4.172821 6.377739 2.799778 5.006340 15 C 1.746747 4.157363 7.813504 2.987878 4.299688 16 C 5.211773 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753478 3.645582 18 C 2.536694 6.244589 9.935617 4.328064 5.669010 19 C 6.519908 2.337806 2.341775 4.861211 4.316178 20 C 7.362218 4.107718 2.351574 4.142671 4.605207 21 C 5.809630 3.367915 5.782866 4.225869 1.342880 22 C 1.716806 5.992018 10.115673 5.054768 5.811225 23 C 7.466642 3.589917 1.338452 4.991812 4.860081 24 C 3.983417 7.622736 11.090074 5.126008 6.662988 25 C 7.005422 4.981725 6.184934 4.081605 2.085482 26 C 4.705203 8.715006 12.394938 6.497350 7.808569 27 C 4.970298 8.032271 11.015272 4.836780 6.740862 28 C 6.079880 9.986982 13.495267 7.421591 8.845312 29 C 6.288642 9.395386 12.235319 6.015412 7.915666 30 C 6.759824 10.292411 13.422927 7.214649 8.892833 31 C 8.194243 11.690373 14.688107 8.451431 10.151083 32 H 2.793710 2.403871 6.051801 3.302107 4.047825 33 H 3.273680 3.865683 7.412433 2.531468 2.079011 34 H 3.199753 2.277823 6.434237 3.347908 2.061009 35 H 4.393191 4.995825 6.931929 2.490730 5.181116 36 H 4.824826 4.002509 5.448214 3.092608 5.134733 37 H 3.899063 4.710874 7.070244 3.825006 5.915945 38 H 5.158973 4.537571 6.337802 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343316 3.922851 40 H 6.935420 2.581013 2.606578 5.831134 4.981808 41 H 8.315985 5.190557 2.588100 4.773247 5.439623 42 H 5.661319 2.944509 5.835849 4.871681 2.129410 43 H 2.453881 6.796426 11.073644 6.086775 6.607560 44 H 7.963901 5.981779 6.605003 4.685683 3.126034 45 H 4.432967 8.691946 12.632990 6.992752 8.047717 46 H 4.894654 7.403094 10.085804 3.900449 6.063376 47 H 6.784591 10.851955 14.493271 8.464241 9.762338 48 H 7.113975 9.871683 12.354620 6.178102 8.226046 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611176 10.902672 12.985788 0.000000 10 C 3.205331 2.970245 4.412370 10.351125 0.000000 11 C 2.485347 4.469580 5.834893 10.037402 1.556069 12 C 3.566358 2.425563 3.601388 10.410752 1.547609 13 C 4.643620 3.297730 4.153474 11.780601 1.531774 14 C 2.987993 5.397705 6.898533 10.049444 2.544865 15 C 1.294501 4.942172 6.467514 8.865514 2.532862 16 C 5.508531 4.078371 4.235211 12.891527 2.562597 17 C 5.449510 3.635228 4.542463 12.150158 2.549900 18 C 1.380016 6.078974 7.825411 6.863330 4.397174 19 C 6.835042 4.971990 4.698939 14.184699 3.855128 20 C 6.786624 4.604018 4.979409 13.503177 3.841003 21 C 6.079009 2.198654 1.320684 12.456289 3.526892 22 C 2.314559 6.480229 7.924088 7.766404 4.755467 23 C 7.359870 5.167320 5.032550 14.436652 4.321898 24 C 2.458056 6.843435 8.752857 5.388561 5.513373 25 C 6.515959 1.322264 1.354851 12.049943 4.072491 26 C 3.737743 8.043819 9.864772 4.831550 6.804791 27 C 2.835343 6.651592 8.744743 4.834892 5.564808 28 C 4.874568 8.926763 10.836573 3.508616 7.905916 29 C 4.219613 7.691466 9.824769 3.511104 6.863623 30 C 5.067176 8.769285 10.818351 2.596150 7.931463 31 C 6.471570 9.923985 11.998166 1.157623 9.260201 32 H 3.327837 4.937877 5.917117 10.937142 2.141790 33 H 3.002239 2.717940 4.206450 9.429645 2.157012 34 H 3.964599 3.301471 3.915741 11.013531 2.200143 35 H 2.736646 5.324758 7.090390 9.246030 2.805020 36 H 4.026041 5.483463 6.792530 11.004290 2.764259 37 H 3.218084 6.405809 7.851973 10.085273 3.493645 38 H 3.784056 2.055596 4.157061 9.697102 1.936053 39 H 5.210011 3.597033 4.929421 11.436030 2.718803 40 H 7.577492 5.771720 5.174014 15.033762 4.716347 41 H 7.525439 5.224022 5.630773 13.908304 4.716928 42 H 6.375696 3.225888 2.152638 13.012976 3.915719 43 H 3.356719 7.309264 8.648333 7.730727 5.766030 44 H 7.252696 2.101676 2.149233 12.298709 4.911059 45 H 4.091030 8.444790 10.107013 5.636525 7.095195 46 H 2.457832 5.881266 8.038455 5.657044 4.774010 47 H 5.840961 9.887200 11.734272 3.484613 8.890304 48 H 4.855242 7.832902 10.030402 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865576 4.488805 17 C 3.540493 3.665217 1.395353 3.578472 4.884585 18 C 3.669232 4.397518 5.873517 4.266995 2.215828 19 C 4.443189 4.373028 2.449141 4.878724 5.823142 20 C 4.715150 4.820698 2.436212 4.643479 6.139190 21 C 4.798997 2.529502 3.432470 6.006849 5.383478 22 C 3.914182 4.486458 6.153445 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177284 6.507900 24 C 4.935173 5.536382 7.009759 5.305172 3.583005 25 C 5.598207 3.471375 4.013410 6.513578 6.174339 26 C 6.157037 6.686651 8.308594 6.563318 4.720356 27 C 5.212387 5.775199 7.007565 5.349921 4.119443 28 C 7.349313 7.819728 9.410521 7.634269 5.969770 29 C 6.575056 7.053774 8.279946 6.615460 5.505193 30 C 7.528947 7.979791 9.398251 7.657099 6.297704 31 C 8.912520 9.315665 10.705810 8.968468 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632269 34 H 2.720487 1.090097 2.898701 4.205174 3.013696 35 H 2.156734 4.157002 3.525822 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754800 3.745027 39 H 3.719519 3.919083 2.131040 3.554153 4.901274 40 H 5.164357 5.043936 3.425742 5.676788 6.473861 41 H 5.594654 5.741797 3.423487 5.334121 6.994420 42 H 4.941552 2.862909 3.749485 6.235371 5.514696 43 H 4.949762 5.344538 7.149272 5.826937 3.494838 44 H 6.458268 4.454276 4.801502 7.240119 7.034437 45 H 6.335094 6.866003 8.578377 6.859871 4.841223 46 H 4.560326 5.158817 6.151016 4.602012 3.712578 47 H 8.289515 8.732475 10.400800 8.605196 6.867506 48 H 7.044914 7.487022 8.529251 6.954231 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765456 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394177 4.197594 6.839873 4.125348 4.818392 22 C 6.637252 7.242007 1.368109 7.991666 8.513460 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897039 7.742091 1.474970 9.246081 9.113565 25 C 4.527233 4.172328 7.361963 5.128015 4.806506 26 C 9.113395 9.103344 2.508848 10.476011 10.470328 27 C 8.079068 7.506728 2.481874 9.378413 8.881040 28 C 10.306376 10.094896 3.779219 11.661049 11.474071 29 C 9.400935 8.676626 3.761310 10.682301 10.038923 30 C 10.435757 9.905009 4.267205 11.755363 11.279625 31 C 11.788890 11.129904 5.705714 13.093349 12.493642 32 H 2.764007 3.827937 4.316423 3.978453 4.790753 33 H 4.121785 4.472365 3.626670 5.449166 5.724483 34 H 2.942637 4.214240 4.642627 4.232651 5.214967 35 H 4.577634 3.786327 4.055882 5.598630 4.952854 36 H 3.417959 2.943270 5.331437 4.193490 3.797783 37 H 4.595766 4.579257 4.296018 5.552206 5.533386 38 H 3.969429 2.874381 4.901454 5.023335 4.187872 39 H 3.352740 1.083720 6.544942 3.872409 2.150564 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323672 4.700028 7.061375 3.989052 5.211896 43 H 7.551022 8.276480 2.211950 8.896365 9.535871 44 H 5.402230 4.693571 8.106443 5.875237 5.211926 45 H 9.239808 9.497022 2.735937 10.604696 10.837896 46 H 7.305307 6.537659 2.666694 8.560539 7.901795 47 H 11.245049 11.129997 4.657203 12.608250 12.507580 48 H 9.738726 8.759002 4.631821 10.965088 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811430 0.000000 23 C 4.763874 8.815010 0.000000 24 C 7.894072 2.538501 9.762657 0.000000 25 C 2.088158 7.684525 5.228555 8.128321 0.000000 26 C 8.980063 3.028770 11.066721 1.400548 9.295040 27 C 8.047133 3.765221 9.704334 1.400289 7.931197 28 C 10.048122 4.410188 12.167557 2.421230 10.159154 29 C 9.221498 4.947473 10.938262 2.420435 8.923975 30 C 10.157311 5.207355 12.109943 2.792413 9.990656 31 C 11.415326 6.621861 13.386675 4.230940 11.103734 32 H 4.775948 4.234027 4.824283 5.696455 5.927210 33 H 3.249909 3.800397 6.104909 4.647098 3.886484 34 H 2.646204 4.410891 5.194182 5.927444 4.133392 35 H 6.317113 4.857266 5.723643 4.842781 6.503516 36 H 5.993561 5.800003 4.322669 6.365263 6.457595 37 H 6.880171 4.686023 5.939099 5.334324 7.534557 38 H 3.771902 5.611256 5.075617 5.596462 3.255612 39 H 4.695370 7.212744 3.374477 7.350508 4.263951 40 H 4.572091 8.505799 2.162048 9.972975 5.820631 41 H 5.659611 9.383925 2.139944 9.782495 5.328611 42 H 1.081186 6.830464 4.884119 8.231063 3.149097 43 H 7.528453 1.079716 9.783711 2.942531 8.467946 44 H 3.131976 8.537500 5.763342 8.743876 1.080287 45 H 9.133733 2.734608 11.312904 2.160692 9.671277 46 H 7.397624 4.023480 8.789970 2.144554 7.166154 47 H 10.926171 5.077211 13.163926 3.406425 11.098847 48 H 9.545821 5.889420 11.089659 3.405707 9.021139 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808798 6.143345 8.076551 7.522084 8.388423 33 H 5.755018 4.908993 6.846494 6.150361 7.016328 34 H 6.962514 6.385362 8.189887 7.704133 8.516581 35 H 6.162580 4.636091 7.099737 5.818015 6.952368 36 H 7.643263 6.328613 8.696061 7.561435 8.660596 37 H 6.466106 5.532102 7.557678 6.772059 7.691297 38 H 6.936976 5.226529 7.792169 6.311387 7.520281 39 H 8.741374 6.936254 9.624973 8.014157 9.302242 40 H 11.144681 10.212321 12.378206 11.543043 12.560927 41 H 11.163377 9.420721 12.093976 10.500042 11.792801 42 H 9.247399 8.547066 10.396135 9.777024 10.636690 43 H 2.923150 4.302704 4.254189 5.302112 5.282170 44 H 9.916556 8.402505 10.679049 9.285018 10.390039 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339901 3.341169 0.000000 34 H 9.893773 2.573865 1.783483 0.000000 35 H 8.200747 3.061796 4.238084 4.687723 0.000000 36 H 9.943490 2.509401 4.736683 4.532750 1.778523 37 H 9.003764 2.491902 4.900984 4.835081 1.775137 38 H 8.697806 4.037876 2.548376 3.499532 3.434277 39 H 10.458435 4.277042 4.511726 4.671531 3.439443 40 H 13.925409 4.518386 6.127528 4.698696 6.488566 41 H 12.943053 5.762686 6.580693 6.223679 5.501811 42 H 11.942010 4.683719 3.643006 2.539144 6.703830 43 H 6.625252 5.171889 4.617354 5.172892 5.919775 44 H 11.413927 6.866891 4.775142 5.184956 7.118385 45 H 4.588770 6.832754 5.972438 6.974380 6.619842 46 H 4.605526 5.574603 4.396623 5.879928 3.792254 47 H 2.671226 8.955809 7.747444 9.034528 8.115557 48 H 2.672554 8.056056 6.631180 8.241821 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791465 0.000000 39 H 3.052535 4.605684 2.415216 0.000000 40 H 5.022583 6.229382 5.996726 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506494 4.295010 42 H 6.219140 6.998038 4.581586 5.354658 4.198516 43 H 6.846023 5.664851 6.588536 8.267689 9.343628 44 H 7.141380 8.294933 3.774569 4.628949 6.596024 45 H 7.947531 6.666752 7.464438 9.247000 11.185446 46 H 5.504995 4.936331 4.299039 5.911048 9.446111 47 H 9.679200 8.465210 8.829129 10.685880 13.288401 48 H 7.813011 7.194258 6.398732 7.991256 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138595 0.000000 43 H 10.425419 7.478755 0.000000 44 H 5.536366 4.164859 9.324056 0.000000 45 H 11.601789 9.278526 2.277347 10.372116 0.000000 46 H 8.396544 7.964893 4.766850 7.606895 4.292404 47 H 13.148098 11.227538 4.714396 11.628695 2.464816 48 H 10.444491 10.192801 6.321589 9.266694 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956662400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000059 -0.000002969 -0.000001613 2 9 -0.000000045 -0.000002281 -0.000001113 3 9 0.000000168 0.000001173 -0.000001357 4 8 0.000000060 0.000001338 0.000000468 5 7 -0.000000058 -0.000000958 0.000002414 6 7 0.000000101 -0.000000203 -0.000001114 7 7 -0.000000207 0.000000376 0.000003215 8 7 -0.000000434 -0.000001336 0.000003851 9 7 0.000000086 0.000002582 0.000001502 10 6 -0.000000026 0.000000033 -0.000000279 11 6 0.000000110 -0.000000458 -0.000001710 12 6 -0.000000211 -0.000001288 0.000000986 13 6 0.000000116 0.000000319 -0.000000421 14 6 0.000000254 0.000001018 -0.000002741 15 6 -0.000000103 -0.000001013 -0.000001390 16 6 -0.000000049 -0.000000868 -0.000000999 17 6 0.000000109 0.000001799 -0.000000302 18 6 0.000000093 -0.000001095 -0.000000777 19 6 0.000000146 -0.000000587 -0.000001167 20 6 0.000000133 0.000002107 -0.000000626 21 6 -0.000000371 -0.000001871 0.000002841 22 6 -0.000000115 -0.000002511 -0.000001123 23 6 0.000000038 0.000000873 -0.000001165 24 6 0.000000002 -0.000000300 -0.000000327 25 6 -0.000000092 0.000000180 0.000003929 26 6 -0.000000168 -0.000001123 -0.000000317 27 6 0.000000020 0.000001187 0.000000339 28 6 0.000000101 -0.000000360 0.000000155 29 6 -0.000000053 0.000002027 0.000000568 30 6 -0.000000056 0.000001143 0.000000723 31 6 0.000000137 0.000001957 0.000001091 32 1 0.000000071 -0.000001318 -0.000002254 33 1 -0.000000163 -0.000001309 0.000001386 34 1 -0.000000113 -0.000002404 0.000000497 35 1 0.000000207 0.000001868 -0.000002245 36 1 0.000000241 0.000001437 -0.000003006 37 1 0.000000260 0.000000641 -0.000003850 38 1 -0.000000021 0.000001442 0.000001456 39 1 0.000000112 0.000002723 -0.000000032 40 1 0.000000000 -0.000001531 -0.000001613 41 1 0.000000184 0.000003248 -0.000000532 42 1 -0.000000235 -0.000002981 0.000002220 43 1 -0.000000129 -0.000003500 -0.000001041 44 1 -0.000000239 0.000000981 0.000004931 45 1 -0.000000056 -0.000002237 -0.000000841 46 1 0.000000058 0.000001834 0.000000241 47 1 -0.000000028 -0.000000942 0.000000047 48 1 0.000000107 0.000003155 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000062 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= 5.50D-11 DEPred=-3.29D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.63235631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00000 0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79972 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00002 -0.00002 3.02912 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02243 D11 1.05205 -0.00000 0.00000 -0.00001 -0.00001 1.05204 D12 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D13 1.96215 -0.00000 0.00000 -0.00003 -0.00003 1.96212 D14 -2.24656 -0.00000 0.00000 -0.00003 -0.00003 -2.24659 D15 -0.17485 -0.00000 0.00000 -0.00003 -0.00003 -0.17488 D16 -0.02135 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01894 0.00000 0.00000 0.00002 0.00002 -3.01891 D19 0.12767 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24126 -0.00000 0.00000 -0.00001 -0.00001 1.24125 D32 -2.99129 0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00001 -0.00001 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18727 -0.00000 0.00000 -0.00001 -0.00001 1.18726 D37 -2.94810 -0.00000 0.00000 -0.00001 -0.00001 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00001 -0.00001 -0.89748 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 -0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94358 0.00000 0.00000 -0.00000 -0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11121 -0.00000 0.00000 -0.00001 -0.00001 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94587 0.00000 0.00000 -0.00001 -0.00001 -1.94588 D52 -0.92686 -0.00000 0.00000 -0.00001 -0.00001 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00001 -0.00001 2.21864 D54 1.11030 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03472 D60 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 0.00000 0.00000 -0.00001 -0.00001 1.86289 D64 -1.27582 -0.00000 0.00000 -0.00001 -0.00001 -1.27583 D65 -2.26158 0.00000 0.00000 -0.00001 -0.00001 -2.26159 D66 0.88289 -0.00000 0.00000 -0.00001 -0.00001 0.88288 D67 -0.17225 0.00000 0.00000 -0.00001 -0.00001 -0.17226 D68 2.97222 -0.00000 0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 -0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95251 0.00000 0.00000 0.00004 0.00004 -2.95247 D90 0.18951 0.00000 0.00000 0.00004 0.00004 0.18955 D91 0.19916 0.00000 0.00000 0.00004 0.00004 0.19920 D92 -2.94200 0.00000 0.00000 0.00004 0.00004 -2.94196 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.786733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575272 2.611116 2 9 0 -3.549017 -0.892831 1.752684 3 9 0 -6.948401 -0.977029 -1.461334 4 8 0 -0.786720 0.285432 -1.240525 5 7 0 -2.176578 2.001763 0.771959 6 7 0 1.562168 -1.048764 0.241945 7 7 0 -1.970192 2.735665 -0.340497 8 7 0 -3.793263 3.475001 0.761693 9 7 0 8.674542 0.822538 -1.718254 10 6 0 -1.503632 -0.190087 -0.129144 11 6 0 -0.871356 -1.552359 0.278032 12 6 0 -1.367119 0.826950 1.029344 13 6 0 -2.977646 -0.400923 -0.488533 14 6 0 -0.777682 -2.496307 -0.923299 15 6 0 0.491061 -1.368091 0.895010 16 6 0 -3.933643 -0.747350 0.463656 17 6 0 -3.427253 -0.257158 -1.801620 18 6 0 2.658346 -0.942788 1.073575 19 6 0 -5.271761 -0.946249 0.173243 20 6 0 -4.761803 -0.448897 -2.146729 21 6 0 -3.273820 2.445873 1.406115 22 6 0 2.401167 -1.189156 2.394515 23 6 0 -5.660466 -0.789922 -1.148816 24 6 0 3.961481 -0.574992 0.488681 25 6 0 -2.963039 3.608047 -0.300686 26 6 0 5.147298 -0.667910 1.228099 27 6 0 4.015777 -0.122125 -0.835243 28 6 0 6.361370 -0.307434 0.665606 29 6 0 5.226185 0.239272 -1.407632 30 6 0 6.402987 0.149086 -0.656889 31 6 0 7.661389 0.522228 -1.245575 32 1 0 -1.530174 -1.985192 1.038829 33 1 0 -0.318859 1.128057 1.100291 34 1 0 -1.690835 0.404717 1.980785 35 1 0 -0.106672 -2.071763 -1.670552 36 1 0 -1.762969 -2.646164 -1.370738 37 1 0 -0.385890 -3.465411 -0.607117 38 1 0 -1.007178 1.226950 -1.351372 39 1 0 -2.700784 0.003015 -2.562543 40 1 0 -5.980664 -1.210166 0.947686 41 1 0 -5.109330 -0.338276 -3.166642 42 1 0 -3.641024 1.995445 2.317838 43 1 0 3.078625 -1.157025 3.234637 44 1 0 -3.084651 4.365028 -1.061745 45 1 0 5.127629 -1.037435 2.247895 46 1 0 3.095201 -0.057287 -1.403580 47 1 0 7.278744 -0.382221 1.238575 48 1 0 5.267625 0.592335 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723048 4.678975 0.000000 4 O 4.542647 4.240034 6.293558 0.000000 5 N 4.969734 3.350237 6.052363 2.987907 0.000000 6 N 2.561670 5.332059 8.679636 3.081408 4.854364 7 N 5.886807 4.476615 6.310541 2.866059 1.348617 8 N 7.035489 4.485497 5.892140 4.818872 2.187284 9 N 9.349405 12.822062 15.728343 9.488529 11.195469 10 C 3.804279 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818292 12 C 3.566911 2.870809 6.372482 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172807 6.377731 2.799783 5.006340 15 C 1.746748 4.157368 7.813506 2.987871 4.299693 16 C 5.211781 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610054 2.753478 3.645575 18 C 2.536693 6.244600 9.935619 4.328056 5.669024 19 C 6.519919 2.337806 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605200 21 C 5.809636 3.367905 5.782825 4.225858 1.342881 22 C 1.716806 5.992032 10.115680 5.054756 5.811230 23 C 7.466652 3.589918 1.338451 4.991813 4.860078 24 C 3.983416 7.622749 11.090073 5.126002 6.663008 25 C 7.005416 4.981727 6.184913 4.081597 2.085482 26 C 4.705202 8.715025 12.394939 6.497348 7.808608 27 C 4.970296 8.032276 11.015264 4.836769 6.740865 28 C 6.079880 9.987001 13.495266 7.421591 8.845352 29 C 6.288640 9.395393 12.235310 6.015404 7.915674 30 C 6.759823 10.292425 13.422921 7.214645 8.892859 31 C 8.194242 11.690386 14.688100 8.451428 10.151111 32 H 2.793713 2.403865 6.051809 3.302107 4.047823 33 H 3.273668 3.865686 7.412431 2.531468 2.079010 34 H 3.199755 2.277828 6.434236 3.347908 2.061010 35 H 4.393193 4.995814 6.931917 2.490735 5.181118 36 H 4.824829 4.002488 5.448204 3.092616 5.134730 37 H 3.899070 4.710859 7.070238 3.825009 5.915945 38 H 5.158960 4.537574 6.337803 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343316 3.922842 40 H 6.935434 2.581014 2.606577 5.831135 4.981811 41 H 8.315990 5.190557 2.588100 4.773248 5.439614 42 H 5.661331 2.944487 5.835793 4.871667 2.129410 43 H 2.453881 6.796442 11.073653 6.086761 6.607563 44 H 7.963892 5.981783 6.604983 4.685674 3.126034 45 H 4.432967 8.691969 12.632993 6.992752 8.047767 46 H 4.894651 7.403092 10.085792 3.900431 6.063358 47 H 6.784592 10.851978 14.493273 8.464243 9.762388 48 H 7.113973 9.871686 12.354607 6.178092 8.226043 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902689 12.985833 0.000000 10 C 3.205334 2.970248 4.412355 10.351131 0.000000 11 C 2.485347 4.469582 5.834880 10.037402 1.556069 12 C 3.566374 2.425563 3.601387 10.410777 1.547609 13 C 4.643621 3.297736 4.153443 11.780601 1.531774 14 C 2.987988 5.397709 6.898511 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532861 16 C 5.508534 4.078382 4.235184 12.891532 2.562598 17 C 5.449507 3.635229 4.542417 12.150149 2.549900 18 C 1.380016 6.078978 7.825432 6.863330 4.397176 19 C 6.835044 4.972000 4.698903 14.184701 3.855128 20 C 6.786620 4.604020 4.979354 13.503166 3.841003 21 C 6.079026 2.198654 1.320684 12.456334 3.526878 22 C 2.314560 6.480223 7.924105 7.766403 4.755466 23 C 7.359868 5.167326 5.032500 14.436646 4.321898 24 C 2.458056 6.843445 8.752888 5.388561 5.513377 25 C 6.515968 1.322263 1.354851 12.049973 4.072483 26 C 3.737740 8.043847 9.864830 4.831551 6.804799 27 C 2.835347 6.651584 8.744749 4.834892 5.564807 28 C 4.874566 8.926792 10.836633 3.508616 7.905925 29 C 4.219616 7.691463 9.824783 3.511104 6.863623 30 C 5.067176 8.769300 10.818392 2.596150 7.931468 31 C 6.471570 9.924002 11.998210 1.157623 9.260206 32 H 3.327837 4.937879 5.917102 10.937142 2.141790 33 H 3.002261 2.717936 4.206457 9.429676 2.157012 34 H 3.964618 3.301471 3.915742 11.013560 2.200144 35 H 2.736640 5.324764 7.090372 9.246024 2.805021 36 H 4.026037 5.483468 6.792498 11.004285 2.764259 37 H 3.218078 6.405813 7.851952 10.085264 3.493645 38 H 3.784055 2.055598 4.157048 9.697105 1.936053 39 H 5.210005 3.597030 4.929376 11.436017 2.718803 40 H 7.577496 5.771731 5.173984 15.033768 4.716348 41 H 7.525433 5.224021 5.630713 13.908286 4.716928 42 H 6.375716 3.225888 2.152638 13.013029 3.915701 43 H 3.356720 7.309253 8.648351 7.730723 5.766028 44 H 7.252701 2.101675 2.149234 12.298734 4.911052 45 H 4.091023 8.444828 10.107086 5.636526 7.095205 46 H 2.457839 5.881236 8.038434 5.657044 4.774002 47 H 5.840958 9.887239 11.734348 3.484613 8.890315 48 H 4.855247 7.832886 10.030400 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393057 3.865564 4.488808 17 C 3.540496 3.665215 1.395353 3.578472 4.884585 18 C 3.669231 4.397533 5.873518 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878712 5.823145 20 C 4.715153 4.820695 2.436212 4.643478 6.139191 21 C 4.798986 2.529501 3.432442 6.006831 5.383482 22 C 3.914182 4.486464 6.153447 4.777198 2.434962 23 C 5.054976 5.078532 2.790128 5.177277 6.507902 24 C 4.935173 5.536402 7.009760 5.305167 3.583005 25 C 5.598200 3.471374 4.013396 6.513568 6.174338 26 C 6.157034 6.686683 8.308599 6.563302 4.720354 27 C 5.212390 5.775206 7.007561 5.349929 4.119445 28 C 7.349310 7.819762 9.410526 7.634254 5.969769 29 C 6.575059 7.053785 8.279942 6.615465 5.505195 30 C 7.528947 7.979814 9.398251 7.657093 6.297704 31 C 8.912520 9.315689 10.705811 8.968463 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898702 4.205174 3.013707 35 H 2.156734 4.157007 3.525815 1.090357 2.726636 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754804 3.745022 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164355 5.043937 3.425743 5.676774 6.473866 41 H 5.594658 5.741794 3.423487 5.334122 6.994421 42 H 4.941537 2.862908 3.749450 6.235346 5.514703 43 H 4.949763 5.344541 7.149274 5.826939 3.494838 44 H 6.458261 4.454275 4.801490 7.240109 7.034434 45 H 6.335087 6.866043 8.578384 6.859845 4.841218 46 H 4.560332 5.158808 6.151006 4.602033 3.712582 47 H 8.289511 8.732515 10.400808 8.605176 6.867504 48 H 7.044919 7.487025 8.529244 6.954245 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394152 4.197556 6.839897 4.125316 4.818349 22 C 6.637261 7.242006 1.368108 7.991676 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742085 1.474970 9.246085 9.113559 25 C 4.527226 4.172302 7.361974 5.128004 4.806478 26 C 9.113406 9.103342 2.508848 10.476019 10.470325 27 C 8.079067 7.506718 2.481873 9.378411 8.881029 28 C 10.306386 10.094893 3.779219 11.661056 11.474066 29 C 9.400936 8.676615 3.761310 10.682298 10.038911 30 C 10.435762 9.905001 4.267204 11.755365 11.279615 31 C 11.788896 11.129896 5.705713 13.093351 12.493632 32 H 2.764008 3.827945 4.316423 3.978457 4.790763 33 H 4.121786 4.472362 3.626687 5.449166 5.724480 34 H 2.942639 4.214239 4.642647 4.232652 5.214966 35 H 4.577622 3.786321 4.055877 5.598617 4.952846 36 H 3.417942 2.943273 5.331434 4.193473 3.797782 37 H 4.595755 4.579259 4.296013 5.552195 5.533387 38 H 3.969432 2.874380 4.901448 5.023337 4.187871 39 H 3.352741 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323634 4.699984 7.061407 3.989004 5.211844 43 H 7.551031 8.276479 2.211949 8.896376 9.535872 44 H 5.402226 4.693547 8.106449 5.875229 5.211900 45 H 9.239822 9.497021 2.735936 10.604707 10.837894 46 H 7.305300 6.537644 2.666694 8.560531 7.901781 47 H 11.245063 11.129995 4.657203 12.608261 12.507577 48 H 9.738723 8.758988 4.631820 10.965082 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763834 8.815016 0.000000 24 C 7.894105 2.538500 9.762656 0.000000 25 C 2.088158 7.684528 5.228534 8.128339 0.000000 26 C 8.980120 3.028772 11.066724 1.400548 9.295082 27 C 8.047144 3.765217 9.704327 1.400289 7.931192 28 C 10.048181 4.410189 12.167557 2.421230 10.159198 29 C 9.221515 4.947470 10.938254 2.420434 8.923977 30 C 10.157352 5.207353 12.109939 2.792413 9.990682 31 C 11.415369 6.621860 13.386669 4.230940 11.103763 32 H 4.775933 4.234029 4.824290 5.696455 5.927202 33 H 3.249918 3.800399 6.104907 4.647123 3.886486 34 H 2.646206 4.410905 5.194182 5.927469 4.133393 35 H 6.317099 4.857265 5.723632 4.842775 6.503508 36 H 5.993532 5.800003 4.322658 6.365259 6.457581 37 H 6.880154 4.686024 5.939093 5.334317 7.534548 38 H 3.771893 5.611243 5.075618 5.596459 3.255604 39 H 4.695335 7.212739 3.374476 7.350499 4.263923 40 H 4.572065 8.505813 2.162048 9.972983 5.820625 41 H 5.659566 9.383924 2.139944 9.782486 5.328578 42 H 1.081186 6.830493 4.884066 8.231103 3.149098 43 H 7.528475 1.079716 9.783718 2.942529 8.467947 44 H 3.131976 8.537499 5.763324 8.743889 1.080287 45 H 9.133804 2.734614 11.312909 2.160692 9.671332 46 H 7.397610 4.023474 8.789959 2.144554 7.166123 47 H 10.926244 5.077214 13.163929 3.406426 11.098904 48 H 9.545824 5.889416 11.089648 3.405707 9.021126 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076548 7.522087 8.388423 33 H 5.755058 4.909003 6.846535 6.150376 7.016357 34 H 6.962552 6.385374 8.189924 7.704149 8.516609 35 H 6.162562 4.636099 7.099721 5.818021 6.952362 36 H 7.643247 6.328620 8.696047 7.561440 8.660591 37 H 6.466081 5.532113 7.557656 6.772067 7.691288 38 H 6.936983 5.226516 7.792177 6.311377 7.520281 39 H 8.741367 6.936239 9.624965 8.014142 9.302230 40 H 11.144694 10.212321 12.378218 11.543043 12.560933 41 H 11.163369 9.420707 12.093966 10.500026 11.792786 42 H 9.247464 8.547083 10.396202 9.777048 10.636738 43 H 2.923155 4.302696 4.254191 5.302105 5.282167 44 H 9.916593 8.402495 10.679089 9.285014 10.390060 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339932 3.341165 0.000000 34 H 9.893801 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238094 4.687727 0.000000 36 H 9.943485 2.509401 4.736685 4.532746 1.778523 37 H 9.003755 2.491901 4.900988 4.835081 1.775137 38 H 8.697808 4.037876 2.548374 3.499531 3.434282 39 H 10.458423 4.277052 4.511722 4.671529 3.439443 40 H 13.925415 4.518389 6.127529 4.698699 6.488552 41 H 12.943037 5.762697 6.580689 6.223676 5.501805 42 H 11.942061 4.683698 3.643016 2.539145 6.703811 43 H 6.625248 5.171891 4.617351 5.172904 5.919775 44 H 11.413950 6.866884 4.775142 5.184956 7.118376 45 H 4.588771 6.832746 5.972485 6.974425 6.619816 46 H 4.605526 5.574610 4.396614 5.879925 3.792278 47 H 2.671225 8.955805 7.747492 9.034573 8.115536 48 H 2.672553 8.056062 6.631187 8.241829 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791468 0.000000 39 H 3.052547 4.605692 2.415213 0.000000 40 H 5.022563 6.229369 5.996730 4.954909 0.000000 41 H 4.444069 6.216190 4.751083 2.506493 4.295010 42 H 6.219102 6.998015 4.581575 5.354619 4.198473 43 H 6.846024 5.664856 6.588520 8.267682 9.343645 44 H 7.141368 8.294924 3.774561 4.628920 6.596020 45 H 7.947506 6.666713 7.464450 9.246994 11.185462 46 H 5.505014 4.936361 4.299012 5.911030 9.446106 47 H 9.679180 8.465179 8.829142 10.685873 13.288416 48 H 7.813023 7.194277 6.398717 7.991239 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138542 0.000000 43 H 10.425418 7.478789 0.000000 44 H 5.536333 4.164860 9.324052 0.000000 45 H 11.601783 9.278606 2.277362 10.372168 0.000000 46 H 8.396527 7.964885 4.766840 7.606858 4.292403 47 H 13.148089 11.227620 4.714402 11.628749 2.464818 48 H 10.444472 10.192811 6.321580 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961192797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000088 -0.000002937 -0.000001635 2 9 -0.000000058 -0.000002267 -0.000001040 3 9 0.000000064 0.000001141 -0.000001404 4 8 -0.000000044 0.000001316 0.000000422 5 7 -0.000000440 -0.000001071 0.000002201 6 7 -0.000000053 -0.000000180 -0.000000841 7 7 -0.000000179 0.000000109 0.000003158 8 7 -0.000000228 -0.000001105 0.000003955 9 7 -0.000000046 0.000002468 0.000001577 10 6 0.000000066 -0.000000015 -0.000000152 11 6 0.000000065 -0.000000330 -0.000001707 12 6 -0.000000015 -0.000001279 0.000000966 13 6 -0.000000079 0.000000298 -0.000000484 14 6 0.000000183 0.000000969 -0.000002782 15 6 0.000000143 -0.000000975 -0.000001529 16 6 0.000000215 -0.000000785 -0.000001014 17 6 0.000000119 0.000001828 -0.000000338 18 6 0.000000031 -0.000001020 -0.000000776 19 6 -0.000000106 -0.000000601 -0.000001343 20 6 0.000000189 0.000002107 -0.000000704 21 6 -0.000000082 -0.000001839 0.000002699 22 6 -0.000000024 -0.000002666 -0.000001128 23 6 0.000000189 0.000000905 -0.000000938 24 6 0.000000029 -0.000000330 -0.000000301 25 6 -0.000000254 0.000000085 0.000004141 26 6 -0.000000006 -0.000001003 -0.000000430 27 6 0.000000055 0.000001219 0.000000175 28 6 -0.000000144 -0.000000366 0.000000129 29 6 0.000000079 0.000001931 0.000000719 30 6 0.000000004 0.000001130 0.000000628 31 6 0.000000107 0.000002111 0.000001077 32 1 0.000000079 -0.000001336 -0.000002217 33 1 -0.000000140 -0.000001272 0.000001432 34 1 -0.000000183 -0.000002423 0.000000507 35 1 0.000000242 0.000001891 -0.000002267 36 1 0.000000266 0.000001404 -0.000002998 37 1 0.000000288 0.000000650 -0.000003884 38 1 0.000000022 0.000001465 0.000001491 39 1 0.000000126 0.000002711 -0.000000011 40 1 0.000000052 -0.000001533 -0.000001551 41 1 0.000000189 0.000003240 -0.000000544 42 1 -0.000000314 -0.000002916 0.000002184 43 1 -0.000000099 -0.000003514 -0.000001041 44 1 -0.000000295 0.000000995 0.000004965 45 1 -0.000000041 -0.000002224 -0.000000747 46 1 0.000000076 0.000001807 0.000000211 47 1 -0.000000038 -0.000000929 0.000000104 48 1 0.000000076 0.000003137 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.09D-11 DEPred=-2.79D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.90946194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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-0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000014 0.000004 NO Predicted change in Energy=-7.604101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575289 2.611108 2 9 0 -3.549014 -0.892827 1.752685 3 9 0 -6.948407 -0.977031 -1.461323 4 8 0 -0.786726 0.285428 -1.240535 5 7 0 -2.176572 2.001762 0.771955 6 7 0 1.562166 -1.048763 0.241942 7 7 0 -1.970191 2.735661 -0.340505 8 7 0 -3.793240 3.475019 0.761709 9 7 0 8.674540 0.822548 -1.718243 10 6 0 -1.503634 -0.190090 -0.129150 11 6 0 -0.871357 -1.552363 0.278023 12 6 0 -1.367115 0.826947 1.029337 13 6 0 -2.977650 -0.400925 -0.488535 14 6 0 -0.777682 -2.496308 -0.923310 15 6 0 0.491059 -1.368097 0.895003 16 6 0 -3.933644 -0.747348 0.463658 17 6 0 -3.427259 -0.257163 -1.801621 18 6 0 2.658343 -0.942792 1.073574 19 6 0 -5.271763 -0.946247 0.173249 20 6 0 -4.761810 -0.448903 -2.146726 21 6 0 -3.273800 2.445885 1.406125 22 6 0 2.401163 -1.189170 2.394512 23 6 0 -5.660472 -0.789923 -1.148809 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963027 3.608055 -0.300681 26 6 0 5.147291 -0.667890 1.228108 27 6 0 4.015778 -0.122139 -0.835246 28 6 0 6.361364 -0.307412 0.665617 29 6 0 5.226186 0.239261 -1.407633 30 6 0 6.402984 0.149093 -0.656883 31 6 0 7.661387 0.522239 -1.245566 32 1 0 -1.530176 -1.985198 1.038819 33 1 0 -0.318854 1.128051 1.100281 34 1 0 -1.690830 0.404714 1.980778 35 1 0 -0.106673 -2.071762 -1.670562 36 1 0 -1.762969 -2.646166 -1.370749 37 1 0 -0.385890 -3.465413 -0.607130 38 1 0 -1.007181 1.226946 -1.351380 39 1 0 -2.700792 0.003006 -2.562546 40 1 0 -5.980664 -1.210161 0.947695 41 1 0 -5.109340 -0.338285 -3.166638 42 1 0 -3.640998 1.995462 2.317852 43 1 0 3.078620 -1.157047 3.234635 44 1 0 -3.084641 4.365036 -1.061739 45 1 0 5.127621 -1.037402 2.247909 46 1 0 3.095205 -0.057314 -1.403589 47 1 0 7.278735 -0.382185 1.238592 48 1 0 5.267629 0.592313 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969739 3.350235 6.052367 2.987907 0.000000 6 N 2.561670 5.332056 8.679638 3.081411 4.854356 7 N 5.886814 4.476611 6.310543 2.866058 1.348616 8 N 7.035490 4.485505 5.892173 4.818879 2.187283 9 N 9.349406 12.822057 15.728350 9.488533 11.195457 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818292 12 C 3.566915 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956147 4.172815 6.377735 2.799780 5.006340 15 C 1.746748 4.157366 7.813505 2.987875 4.299690 16 C 5.211777 1.353031 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244595 9.935619 4.328062 5.669018 19 C 6.519914 2.337806 2.341775 4.861211 4.316181 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809636 3.367913 5.782849 4.225863 1.342880 22 C 1.716806 5.992025 10.115677 5.054763 5.811230 23 C 7.466647 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622744 11.090075 5.126007 6.662999 25 C 7.005421 4.981729 6.184930 4.081601 2.085482 26 C 4.705203 8.715016 12.394940 6.497351 7.808591 27 C 4.970297 8.032274 11.015269 4.836777 6.740864 28 C 6.079881 9.986992 13.495268 7.421593 8.845334 29 C 6.288641 9.395391 12.235316 6.015410 7.915670 30 C 6.759824 10.292419 13.422925 7.214649 8.892848 31 C 8.194243 11.690381 14.688105 8.451432 10.151099 32 H 2.793711 2.403869 6.051804 3.302107 4.047825 33 H 3.273676 3.865684 7.412433 2.531469 2.079010 34 H 3.199757 2.277825 6.434237 3.347908 2.061010 35 H 4.393192 4.995820 6.931922 2.490731 5.181116 36 H 4.824826 4.002499 5.448209 3.092612 5.134733 37 H 3.899065 4.710868 7.070242 3.825006 5.915945 38 H 5.158967 4.537573 6.337805 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661328 2.944501 5.835824 4.871674 2.129410 43 H 2.453881 6.796435 11.073649 6.086770 6.607565 44 H 7.963898 5.981785 6.605001 4.685679 3.126034 45 H 4.432968 8.691959 12.632992 6.992754 8.047744 46 H 4.894652 7.403093 10.085799 3.900441 6.063366 47 H 6.784592 10.851968 14.493273 8.464245 9.762366 48 H 7.113974 9.871686 12.354616 6.178099 8.226044 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902682 12.985812 0.000000 10 C 3.205333 2.970247 4.412364 10.351130 0.000000 11 C 2.485347 4.469581 5.834888 10.037402 1.556069 12 C 3.566366 2.425563 3.601388 10.410767 1.547609 13 C 4.643621 3.297735 4.153462 11.780603 1.531774 14 C 2.987991 5.397707 6.898523 10.049440 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078379 4.235202 12.891531 2.562598 17 C 5.449509 3.635231 4.542443 12.150156 2.549900 18 C 1.380016 6.078977 7.825422 6.863330 4.397176 19 C 6.835043 4.971999 4.698927 14.184702 3.855128 20 C 6.786622 4.604022 4.979386 13.503174 3.841003 21 C 6.079017 2.198654 1.320684 12.456313 3.526886 22 C 2.314559 6.480228 7.924098 7.766404 4.755467 23 C 7.359869 5.167327 5.032531 14.436651 4.321898 24 C 2.458056 6.843440 8.752873 5.388561 5.513376 25 C 6.515962 1.322263 1.354851 12.049959 4.072488 26 C 3.737742 8.043834 9.864802 4.831551 6.804796 27 C 2.835345 6.651587 8.744745 4.834893 5.564809 28 C 4.874567 8.926779 10.836604 3.508616 7.905922 29 C 4.219614 7.691464 9.824775 3.511104 6.863624 30 C 5.067176 8.769293 10.818372 2.596150 7.931467 31 C 6.471570 9.923994 11.998189 1.157623 9.260205 32 H 3.327837 4.937879 5.917112 10.937142 2.141791 33 H 3.002250 2.717938 4.206453 9.429663 2.157012 34 H 3.964609 3.301471 3.915742 11.013548 2.200144 35 H 2.736644 5.324760 7.090381 9.246027 2.805020 36 H 4.026040 5.483467 6.792517 11.004287 2.764260 37 H 3.218080 6.405811 7.851964 10.085265 3.493645 38 H 3.784054 2.055597 4.157054 9.697105 1.936053 39 H 5.210008 3.597033 4.929400 11.436026 2.718803 40 H 7.577494 5.771729 5.174005 15.033767 4.716348 41 H 7.525436 5.224024 5.630747 13.908298 4.716928 42 H 6.375706 3.225888 2.152638 13.013005 3.915710 43 H 3.356720 7.309261 8.648344 7.730726 5.766031 44 H 7.252697 2.101676 2.149233 12.298722 4.911057 45 H 4.091027 8.444810 10.107051 5.636525 7.095202 46 H 2.457835 5.881249 8.038443 5.657045 4.774007 47 H 5.840959 9.887222 11.734312 3.484613 8.890311 48 H 4.855244 7.832893 10.030400 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823144 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798992 2.529501 3.432458 6.006841 5.383481 22 C 3.914182 4.486463 6.153447 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536393 7.009761 5.305169 3.583005 25 C 5.598204 3.471375 4.013406 6.513574 6.174338 26 C 6.157036 6.686669 8.308598 6.563309 4.720355 27 C 5.212389 5.775203 7.007564 5.349925 4.119444 28 C 7.349312 7.819747 9.410525 7.634260 5.969770 29 C 6.575058 7.053780 8.279945 6.615462 5.505194 30 C 7.528947 7.979804 9.398253 7.657095 6.297704 31 C 8.912520 9.315679 10.705812 8.968465 7.718096 32 H 1.095536 2.816884 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720489 1.090097 2.898701 4.205175 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941546 2.862908 3.749468 6.235359 5.514700 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458266 4.454275 4.801500 7.240115 7.034435 45 H 6.335091 6.866026 8.578382 6.859857 4.841221 46 H 4.560329 5.158812 6.151012 4.602023 3.712580 47 H 8.289513 8.732498 10.400805 8.605185 6.867505 48 H 7.044917 7.487024 8.529249 6.954238 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394168 4.197576 6.839886 4.125336 4.818373 22 C 6.637257 7.242007 1.368108 7.991671 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527234 4.172319 7.361968 5.128016 4.806497 26 C 9.113401 9.103344 2.508848 10.476016 10.470327 27 C 8.079068 7.506725 2.481873 9.378413 8.881036 28 C 10.306382 10.094896 3.779219 11.661054 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038919 30 C 10.435761 9.905007 4.267204 11.755365 11.279622 31 C 11.788894 11.129903 5.705714 13.093351 12.493639 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626680 5.449166 5.724482 34 H 2.942637 4.214239 4.642638 4.232652 5.214966 35 H 4.577628 3.786323 4.055880 5.598623 4.952848 36 H 3.417951 2.943272 5.331435 4.193482 3.797782 37 H 4.595761 4.579258 4.296014 5.552202 5.533386 38 H 3.969432 2.874383 4.901451 5.023338 4.187874 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323655 4.700007 7.061392 3.989031 5.211871 43 H 7.551027 8.276480 2.211950 8.896371 9.535872 44 H 5.402233 4.693563 8.106445 5.875239 5.211920 45 H 9.239816 9.497023 2.735936 10.604702 10.837896 46 H 7.305304 6.537653 2.666694 8.560536 7.901789 47 H 11.245057 11.129998 4.657203 12.608257 12.507580 48 H 9.738726 8.758997 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763857 8.815014 0.000000 24 C 7.894090 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228551 8.128330 0.000000 26 C 8.980093 3.028771 11.066723 1.400548 9.295062 27 C 8.047139 3.765219 9.704332 1.400289 7.931193 28 C 10.048153 4.410189 12.167558 2.421230 10.159177 29 C 9.221507 4.947472 10.938259 2.420435 8.923975 30 C 10.157333 5.207354 12.109943 2.792413 9.990669 31 C 11.415349 6.621861 13.386674 4.230940 11.103749 32 H 4.775943 4.234027 4.824286 5.696455 5.927208 33 H 3.249913 3.800400 6.104909 4.647112 3.886484 34 H 2.646205 4.410901 5.194182 5.927458 4.133393 35 H 6.317106 4.857266 5.723637 4.842779 6.503511 36 H 5.993548 5.800002 4.322663 6.365261 6.457590 37 H 6.880164 4.686021 5.939097 5.334318 7.534553 38 H 3.771897 5.611250 5.075620 5.596461 3.255608 39 H 4.695353 7.212743 3.374477 7.350505 4.263940 40 H 4.572082 8.505806 2.162048 9.972979 5.820634 41 H 5.659591 9.383925 2.139944 9.782492 5.328599 42 H 1.081186 6.830481 4.884095 8.231084 3.149098 43 H 7.528467 1.079716 9.783715 2.942530 8.467949 44 H 3.131976 8.537501 5.763341 8.743882 1.080287 45 H 9.133771 2.734611 11.312907 2.160692 9.671306 46 H 7.397616 4.023477 8.789966 2.144554 7.166136 47 H 10.926210 5.077213 13.163928 3.406425 11.098877 48 H 9.545822 5.889418 11.089656 3.405707 9.021130 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755041 4.908999 6.846517 6.150370 7.016345 34 H 6.962535 6.385369 8.189908 7.704142 8.516597 35 H 6.162571 4.636096 7.099729 5.818019 6.952365 36 H 7.643255 6.328617 8.696053 7.561438 8.660593 37 H 6.466090 5.532106 7.557664 6.772061 7.691290 38 H 6.936980 5.226522 7.792174 6.311382 7.520282 39 H 8.741372 6.936248 9.624971 8.014152 9.302239 40 H 11.144688 10.212322 12.378213 11.543044 12.560931 41 H 11.163374 9.420716 12.093973 10.500036 11.792795 42 H 9.247433 8.547075 10.396170 9.777036 10.636716 43 H 2.923153 4.302700 4.254191 5.302109 5.282169 44 H 9.916575 8.402499 10.679070 9.285015 10.390049 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339919 3.341167 0.000000 34 H 9.893789 2.573864 1.783483 0.000000 35 H 8.200744 3.061796 4.238089 4.687725 0.000000 36 H 9.943487 2.509400 4.736684 4.532749 1.778523 37 H 9.003756 2.491902 4.900985 4.835082 1.775137 38 H 8.697808 4.037876 2.548374 3.499531 3.434278 39 H 10.458432 4.277046 4.511724 4.671530 3.439441 40 H 13.925413 4.518387 6.127529 4.698697 6.488559 41 H 12.943048 5.762691 6.580691 6.223677 5.501806 42 H 11.942037 4.683711 3.643010 2.539145 6.703821 43 H 6.625251 5.171890 4.617356 5.172901 5.919776 44 H 11.413938 6.866890 4.775141 5.184956 7.118380 45 H 4.588771 6.832750 5.972464 6.974405 6.619829 46 H 4.605526 5.574606 4.396618 5.879927 3.792268 47 H 2.671226 8.955807 7.747471 9.034553 8.115547 48 H 2.672554 8.056059 6.631184 8.241826 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052541 4.605687 2.415217 0.000000 40 H 5.022573 6.229377 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219123 6.998028 4.581580 5.354639 4.198497 43 H 6.846022 5.664851 6.588529 8.267686 9.343636 44 H 7.141377 8.294929 3.774565 4.628938 6.596029 45 H 7.947518 6.666729 7.464445 9.246998 11.185454 46 H 5.505006 4.936345 4.299025 5.911041 9.446109 47 H 9.679189 8.465191 8.829137 10.685878 13.288409 48 H 7.813018 7.194265 6.398724 7.991250 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138570 0.000000 43 H 10.425419 7.478775 0.000000 44 H 5.536356 4.164860 9.324056 0.000000 45 H 11.601787 9.278569 2.277355 10.372143 0.000000 46 H 8.396537 7.964888 4.766845 7.606874 4.292403 47 H 13.148095 11.227582 4.714400 11.628723 2.464817 48 H 10.444483 10.192806 6.321585 9.266681 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955906493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 789. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000024 -0.000002925 -0.000001683 2 9 -0.000000050 -0.000002290 -0.000001152 3 9 0.000000113 0.000001162 -0.000001382 4 8 0.000000065 0.000001392 0.000000377 5 7 -0.000000154 -0.000001075 0.000002228 6 7 0.000000124 -0.000000210 -0.000001065 7 7 -0.000000108 0.000000248 0.000003344 8 7 -0.000000447 -0.000001140 0.000003826 9 7 0.000000038 0.000002589 0.000001515 10 6 -0.000000079 0.000000045 -0.000000100 11 6 0.000000055 -0.000000371 -0.000001680 12 6 -0.000000110 -0.000001239 0.000001047 13 6 -0.000000025 0.000000315 -0.000000555 14 6 0.000000205 0.000000958 -0.000002789 15 6 -0.000000033 -0.000001057 -0.000001298 16 6 0.000000039 -0.000000791 -0.000000956 17 6 0.000000200 0.000001783 -0.000000252 18 6 0.000000004 -0.000001081 -0.000000728 19 6 0.000000150 -0.000000602 -0.000001169 20 6 0.000000135 0.000002110 -0.000000679 21 6 -0.000000136 -0.000001965 0.000002699 22 6 -0.000000081 -0.000002584 -0.000001118 23 6 0.000000087 0.000000880 -0.000001075 24 6 -0.000000041 -0.000000287 -0.000000368 25 6 -0.000000264 0.000000086 0.000004079 26 6 0.000000057 -0.000001080 -0.000000355 27 6 0.000000082 0.000001273 0.000000129 28 6 0.000000012 -0.000000312 -0.000000006 29 6 0.000000122 0.000001964 0.000000773 30 6 0.000000096 0.000001227 0.000000607 31 6 -0.000000180 0.000001830 0.000001249 32 1 0.000000102 -0.000001301 -0.000002239 33 1 -0.000000165 -0.000001335 0.000001400 34 1 -0.000000128 -0.000002388 0.000000444 35 1 0.000000238 0.000001886 -0.000002256 36 1 0.000000264 0.000001425 -0.000002995 37 1 0.000000269 0.000000639 -0.000003860 38 1 -0.000000029 0.000001446 0.000001456 39 1 0.000000120 0.000002739 -0.000000023 40 1 0.000000017 -0.000001532 -0.000001594 41 1 0.000000166 0.000003252 -0.000000566 42 1 -0.000000313 -0.000002921 0.000002204 43 1 -0.000000104 -0.000003495 -0.000001043 44 1 -0.000000269 0.000000978 0.000004954 45 1 -0.000000063 -0.000002268 -0.000000768 46 1 0.000000068 0.000001828 0.000000243 47 1 -0.000000083 -0.000000958 0.000000068 48 1 0.000000059 0.000003152 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000066 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= 1.68D-11 DEPred=-7.60D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.72527528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 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D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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=-2.211482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575262 2.611121 2 9 0 -3.549018 -0.892833 1.752684 3 9 0 -6.948397 -0.977034 -1.461339 4 8 0 -0.786719 0.285437 -1.240519 5 7 0 -2.176584 2.001766 0.771961 6 7 0 1.562170 -1.048760 0.241948 7 7 0 -1.970193 2.735669 -0.340494 8 7 0 -3.793281 3.474991 0.761679 9 7 0 8.674544 0.822527 -1.718261 10 6 0 -1.503632 -0.190083 -0.129139 11 6 0 -0.871354 -1.552354 0.278038 12 6 0 -1.367123 0.826955 1.029349 13 6 0 -2.977645 -0.400922 -0.488532 14 6 0 -0.777680 -2.496303 -0.923292 15 6 0 0.491063 -1.368085 0.895015 16 6 0 -3.933643 -0.747352 0.463656 17 6 0 -3.427250 -0.257155 -1.801619 18 6 0 2.658349 -0.942784 1.073577 19 6 0 -5.271760 -0.946253 0.173241 20 6 0 -4.761799 -0.448897 -2.146730 21 6 0 -3.273836 2.445866 1.406106 22 6 0 2.401171 -1.189149 2.394518 23 6 0 -5.660463 -0.789924 -1.148819 24 6 0 3.961484 -0.574993 0.488680 25 6 0 -2.963047 3.608044 -0.300692 26 6 0 5.147303 -0.667927 1.228092 27 6 0 4.015777 -0.122111 -0.835238 28 6 0 6.361375 -0.307454 0.665597 29 6 0 5.226185 0.239283 -1.407629 30 6 0 6.402989 0.149080 -0.656893 31 6 0 7.661391 0.522220 -1.245580 32 1 0 -1.530171 -1.985187 1.038836 33 1 0 -0.318864 1.128064 1.100297 34 1 0 -1.690841 0.404721 1.980789 35 1 0 -0.106671 -2.071760 -1.670546 36 1 0 -1.762967 -2.646163 -1.370730 37 1 0 -0.385887 -3.465407 -0.607109 38 1 0 -1.007175 1.226955 -1.351366 39 1 0 -2.700780 0.003020 -2.562540 40 1 0 -5.980664 -1.210172 0.947681 41 1 0 -5.109324 -0.338274 -3.166644 42 1 0 -3.641045 1.995436 2.317826 43 1 0 3.078630 -1.157016 3.234639 44 1 0 -3.084658 4.365023 -1.061752 45 1 0 5.127636 -1.037465 2.247884 46 1 0 3.095199 -0.057260 -1.403571 47 1 0 7.278752 -0.382256 1.238560 48 1 0 5.267623 0.592358 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723051 4.678975 0.000000 4 O 4.542645 4.240033 6.293558 0.000000 5 N 4.969736 3.350239 6.052361 2.987906 0.000000 6 N 2.561670 5.332061 8.679636 3.081407 4.854369 7 N 5.886806 4.476618 6.310544 2.866059 1.348617 8 N 7.035493 4.485493 5.892121 4.818866 2.187284 9 N 9.349405 12.822066 15.728341 9.488529 11.195480 10 C 3.804279 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347194 2.385509 3.818291 12 C 3.566912 2.870810 6.372481 2.404664 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829037 14 C 3.956150 4.172802 6.377729 2.799784 5.006340 15 C 1.746748 4.157369 7.813507 2.987870 4.299694 16 C 5.211784 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244604 9.935620 4.328055 5.669031 19 C 6.519923 2.337805 2.341775 4.861211 4.316179 20 C 7.362226 4.107718 2.351574 4.142671 4.605197 21 C 5.809640 3.367901 5.782809 4.225853 1.342881 22 C 1.716806 5.992037 10.115683 5.054754 5.811236 23 C 7.466655 3.589917 1.338451 4.991813 4.860076 24 C 3.983416 7.622753 11.090073 5.126002 6.663018 25 C 7.005417 4.981727 6.184905 4.081592 2.085482 26 C 4.705203 8.715032 12.394941 6.497350 7.808626 27 C 4.970296 8.032278 11.015262 4.836767 6.740866 28 C 6.079880 9.987008 13.495267 7.421593 8.845369 29 C 6.288639 9.395395 12.235308 6.015402 7.915677 30 C 6.759822 10.292429 13.422920 7.214646 8.892870 31 C 8.194241 11.690391 14.688098 8.451429 10.151122 32 H 2.793713 2.403863 6.051811 3.302107 4.047822 33 H 3.273668 3.865687 7.412431 2.531468 2.079010 34 H 3.199759 2.277829 6.434236 3.347908 2.061010 35 H 4.393194 4.995811 6.931912 2.490736 5.181118 36 H 4.824829 4.002481 5.448200 3.092619 5.134729 37 H 3.899070 4.710855 7.070237 3.825010 5.915945 38 H 5.158957 4.537575 6.337805 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343316 3.922838 40 H 6.935439 2.581014 2.606577 5.831135 4.981811 41 H 8.315992 5.190556 2.588100 4.773248 5.439610 42 H 5.661338 2.944478 5.835772 4.871662 2.129410 43 H 2.453882 6.796448 11.073657 6.086758 6.607568 44 H 7.963892 5.981784 6.604977 4.685670 3.126034 45 H 4.432968 8.691978 12.632995 6.992755 8.047788 46 H 4.894650 7.403090 10.085789 3.900424 6.063350 47 H 6.784592 10.851987 14.493274 8.464246 9.762410 48 H 7.113972 9.871687 12.354604 6.178089 8.226041 6 7 8 9 10 6 N 0.000000 7 N 5.209485 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611176 10.902696 12.985851 0.000000 10 C 3.205335 2.970249 4.412348 10.351133 0.000000 11 C 2.485347 4.469583 5.834875 10.037402 1.556069 12 C 3.566380 2.425563 3.601386 10.410786 1.547610 13 C 4.643621 3.297739 4.153431 11.780601 1.531773 14 C 2.987986 5.397710 6.898502 10.049435 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508535 4.078385 4.235174 12.891534 2.562597 17 C 5.449506 3.635230 4.542399 12.150147 2.549900 18 C 1.380016 6.078982 7.825442 6.863329 4.397178 19 C 6.835044 4.972003 4.698889 14.184701 3.855128 20 C 6.786619 4.604021 4.979334 13.503162 3.841003 21 C 6.079032 2.198654 1.320684 12.456351 3.526872 22 C 2.314560 6.480225 7.924115 7.766402 4.755467 23 C 7.359868 5.167329 5.032482 14.436644 4.321898 24 C 2.458056 6.843450 8.752901 5.388560 5.513379 25 C 6.515971 1.322263 1.354852 12.049985 4.072480 26 C 3.737739 8.043860 9.864855 4.831550 6.804804 27 C 2.835348 6.651580 8.744751 4.834892 5.564807 28 C 4.874565 8.926805 10.836659 3.508616 7.905930 29 C 4.219617 7.691461 9.824788 3.511103 6.863624 30 C 5.067176 8.769306 10.818408 2.596150 7.931470 31 C 6.471570 9.924009 11.998227 1.157623 9.260209 32 H 3.327837 4.937879 5.917096 10.937141 2.141791 33 H 3.002268 2.717934 4.206460 9.429687 2.157013 34 H 3.964625 3.301471 3.915742 11.013570 2.200144 35 H 2.736639 5.324765 7.090363 9.246021 2.805021 36 H 4.026036 5.483470 6.792486 11.004282 2.764259 37 H 3.218074 6.405814 7.851945 10.085258 3.493645 38 H 3.784054 2.055598 4.157043 9.697106 1.936054 39 H 5.210004 3.597029 4.929358 11.436013 2.718803 40 H 7.577496 5.771736 5.173972 15.033769 4.716348 41 H 7.525432 5.224021 5.630691 13.908281 4.716928 42 H 6.375723 3.225888 2.152638 13.013049 3.915694 43 H 3.356720 7.309254 8.648363 7.730722 5.766029 44 H 7.252703 2.101675 2.149234 12.298744 4.911049 45 H 4.091021 8.444846 10.107118 5.636526 7.095211 46 H 2.457841 5.881223 8.038424 5.657044 4.773999 47 H 5.840957 9.887257 11.734380 3.484613 8.890321 48 H 4.855248 7.832879 10.030398 3.488474 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865560 4.488809 17 C 3.540496 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397540 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878708 5.823146 20 C 4.715154 4.820694 2.436212 4.643477 6.139192 21 C 4.798981 2.529501 3.432431 6.006824 5.383484 22 C 3.914183 4.486469 6.153449 4.777197 2.434962 23 C 5.054976 5.078531 2.790128 5.177274 6.507903 24 C 4.935173 5.536410 7.009762 5.305165 3.583005 25 C 5.598197 3.471374 4.013390 6.513564 6.174338 26 C 6.157032 6.686697 8.308602 6.563295 4.720353 27 C 5.212392 5.775208 7.007560 5.349932 4.119446 28 C 7.349309 7.819776 9.410529 7.634248 5.969768 29 C 6.575060 7.053788 8.279941 6.615467 5.505195 30 C 7.528947 7.979823 9.398252 7.657090 6.297704 31 C 8.912519 9.315698 10.705812 8.968460 7.718095 32 H 1.095536 2.816880 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176298 2.632277 34 H 2.720489 1.090097 2.898701 4.205174 3.013710 35 H 2.156734 4.157008 3.525812 1.090357 2.726636 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754805 3.745020 39 H 3.719525 3.919078 2.131040 3.554161 4.901273 40 H 5.164354 5.043938 3.425743 5.676770 6.473867 41 H 5.594659 5.741793 3.423487 5.334122 6.994421 42 H 4.941531 2.862907 3.749436 6.235336 5.514705 43 H 4.949763 5.344545 7.149276 5.826938 3.494838 44 H 6.458258 4.454274 4.801486 7.240105 7.034433 45 H 6.335084 6.866061 8.578388 6.859834 4.841216 46 H 4.560335 5.158804 6.151003 4.602042 3.712584 47 H 8.289509 8.732532 10.400811 8.605167 6.867503 48 H 7.044921 7.487025 8.529242 6.954250 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765452 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394142 4.197542 6.839908 4.125304 4.818333 22 C 6.637264 7.242007 1.368108 7.991679 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742085 1.474970 9.246087 9.113558 25 C 4.527224 4.172293 7.361979 5.128000 4.806468 26 C 9.113410 9.103342 2.508848 10.476023 10.470325 27 C 8.079067 7.506715 2.481873 9.378411 8.881027 28 C 10.306391 10.094893 3.779219 11.661060 11.474066 29 C 9.400936 8.676612 3.761310 10.682298 10.038908 30 C 10.435765 9.905000 4.267204 11.755367 11.279613 31 C 11.788898 11.129895 5.705713 13.093352 12.493629 32 H 2.764009 3.827948 4.316423 3.978458 4.790766 33 H 4.121787 4.472361 3.626695 5.449166 5.724479 34 H 2.942639 4.214238 4.642656 4.232652 5.214965 35 H 4.577618 3.786319 4.055876 5.598612 4.952842 36 H 3.417936 2.943274 5.331432 4.193467 3.797782 37 H 4.595751 4.579260 4.296010 5.552192 5.533387 38 H 3.969433 2.874381 4.901447 5.023339 4.187873 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323619 4.699967 7.061420 3.988986 5.211824 43 H 7.551036 8.276479 2.211949 8.896381 9.535874 44 H 5.402224 4.693538 8.106453 5.875226 5.211890 45 H 9.239828 9.497022 2.735935 10.604712 10.837895 46 H 7.305298 6.537640 2.666693 8.560528 7.901777 47 H 11.245069 11.129996 4.657203 12.608265 12.507577 48 H 9.738722 8.758985 4.631820 10.965080 10.087362 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763819 8.815019 0.000000 24 C 7.894119 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228527 8.128347 0.000000 26 C 8.980144 3.028773 11.066725 1.400548 9.295100 27 C 8.047148 3.765216 9.704326 1.400289 7.931190 28 C 10.048205 4.410190 12.167559 2.421230 10.159217 29 C 9.221522 4.947468 10.938252 2.420434 8.923978 30 C 10.157368 5.207352 12.109938 2.792412 9.990693 31 C 11.415386 6.621859 13.386668 4.230939 11.103775 32 H 4.775928 4.234029 4.824292 5.696455 5.927200 33 H 3.249920 3.800404 6.104907 4.647134 3.886486 34 H 2.646206 4.410913 5.194182 5.927478 4.133393 35 H 6.317093 4.857264 5.723627 4.842773 6.503503 36 H 5.993522 5.800002 4.322655 6.365257 6.457575 37 H 6.880148 4.686022 5.939092 5.334312 7.534543 38 H 3.771889 5.611241 5.075619 5.596459 3.255601 39 H 4.695321 7.212738 3.374476 7.350497 4.263911 40 H 4.572055 8.505817 2.162047 9.972985 5.820622 41 H 5.659549 9.383925 2.139944 9.782484 5.328566 42 H 1.081186 6.830507 4.884046 8.231119 3.149098 43 H 7.528487 1.079716 9.783721 2.942528 8.467952 44 H 3.131976 8.537502 5.763318 8.743896 1.080287 45 H 9.133834 2.734616 11.312911 2.160692 9.671357 46 H 7.397603 4.023472 8.789955 2.144554 7.166111 47 H 10.926273 5.077215 13.163930 3.406425 11.098929 48 H 9.545824 5.889414 11.089645 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755076 4.909007 6.846552 6.150381 7.016369 34 H 6.962567 6.385378 8.189939 7.704154 8.516619 35 H 6.162556 4.636102 7.099715 5.818023 6.952359 36 H 7.643241 6.328623 8.696041 7.561442 8.660588 37 H 6.466069 5.532117 7.557644 6.772068 7.691283 38 H 6.936987 5.226511 7.792181 6.311374 7.520282 39 H 8.741366 6.936236 9.624964 8.014138 9.302228 40 H 11.144699 10.212321 12.378223 11.543044 12.560935 41 H 11.163368 9.420704 12.093964 10.500022 11.792783 42 H 9.247490 8.547090 10.396229 9.777057 10.636757 43 H 2.923157 4.302694 4.254192 5.302103 5.282166 44 H 9.916611 8.402491 10.679107 9.285013 10.390069 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339943 3.341164 0.000000 34 H 9.893811 2.573859 1.783483 0.000000 35 H 8.200738 3.061796 4.238097 4.687728 0.000000 36 H 9.943482 2.509400 4.736687 4.532745 1.778523 37 H 9.003749 2.491901 4.900990 4.835081 1.775137 38 H 8.697809 4.037876 2.548373 3.499531 3.434283 39 H 10.458420 4.277055 4.511721 4.671528 3.439443 40 H 13.925417 4.518389 6.127530 4.698699 6.488547 41 H 12.943033 5.762701 6.580688 6.223675 5.501802 42 H 11.942080 4.683691 3.643020 2.539146 6.703804 43 H 6.625247 5.171892 4.617355 5.172912 5.919775 44 H 11.413961 6.866882 4.775142 5.184956 7.118371 45 H 4.588771 6.832743 5.972506 6.974444 6.619806 46 H 4.605526 5.574612 4.396609 5.879923 3.792289 47 H 2.671225 8.955803 7.747512 9.034591 8.115528 48 H 2.672553 8.056064 6.631188 8.241831 6.046512 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791469 0.000000 39 H 3.052552 4.605694 2.415214 0.000000 40 H 5.022556 6.229365 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751084 2.506493 4.295010 42 H 6.219088 6.998006 4.581571 5.354604 4.198456 43 H 6.846024 5.664854 6.588517 8.267681 9.343650 44 H 7.141363 8.294920 3.774557 4.628909 6.596019 45 H 7.947496 6.666695 7.464456 9.246994 11.185468 46 H 5.505023 4.936372 4.299001 5.911025 9.446104 47 H 9.679171 8.465164 8.829149 10.685872 13.288422 48 H 7.813029 7.194283 6.398710 7.991234 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138522 0.000000 43 H 10.425419 7.478805 0.000000 44 H 5.536321 4.164860 9.324056 0.000000 45 H 11.601782 9.278639 2.277368 10.372191 0.000000 46 H 8.396523 7.964881 4.766836 7.606843 4.292403 47 H 13.148087 11.227653 4.714404 11.628773 2.464818 48 H 10.444466 10.192814 6.321577 9.266665 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890464 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962433579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2828 2479. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000166 -0.000002916 -0.000001593 2 9 -0.000000031 -0.000002283 -0.000000953 3 9 0.000000139 0.000001144 -0.000001382 4 8 -0.000000025 0.000001273 0.000000394 5 7 -0.000000454 -0.000001107 0.000002202 6 7 -0.000000115 -0.000000191 -0.000000767 7 7 -0.000000187 0.000000115 0.000002972 8 7 -0.000000108 -0.000001120 0.000003948 9 7 -0.000000060 0.000002453 0.000001592 10 6 0.000000177 -0.000000010 -0.000000181 11 6 0.000000090 -0.000000352 -0.000001724 12 6 0.000000033 -0.000001317 0.000000969 13 6 0.000000016 0.000000339 -0.000000482 14 6 0.000000185 0.000000958 -0.000002791 15 6 0.000000316 -0.000000961 -0.000001613 16 6 0.000000136 -0.000000804 -0.000000919 17 6 -0.000000008 0.000001829 -0.000000535 18 6 -0.000000056 -0.000000985 -0.000000883 19 6 -0.000000221 -0.000000608 -0.000001446 20 6 0.000000173 0.000002096 -0.000000654 21 6 -0.000000207 -0.000001744 0.000002705 22 6 0.000000015 -0.000002705 -0.000001100 23 6 0.000000212 0.000000929 -0.000000962 24 6 0.000000071 -0.000000332 -0.000000234 25 6 -0.000000310 0.000000100 0.000004277 26 6 -0.000000007 -0.000000999 -0.000000427 27 6 0.000000006 0.000001220 0.000000130 28 6 -0.000000236 -0.000000414 0.000000257 29 6 0.000000002 0.000001921 0.000000689 30 6 0.000000027 0.000001150 0.000000607 31 6 0.000000242 0.000002164 0.000001002 32 1 0.000000039 -0.000001338 -0.000002189 33 1 -0.000000105 -0.000001262 0.000001430 34 1 -0.000000212 -0.000002452 0.000000559 35 1 0.000000244 0.000001900 -0.000002258 36 1 0.000000256 0.000001399 -0.000002997 37 1 0.000000285 0.000000666 -0.000003885 38 1 -0.000000014 0.000001475 0.000001526 39 1 0.000000155 0.000002717 0.000000002 40 1 0.000000072 -0.000001532 -0.000001534 41 1 0.000000211 0.000003235 -0.000000509 42 1 -0.000000320 -0.000002914 0.000002179 43 1 -0.000000075 -0.000003516 -0.000001020 44 1 -0.000000287 0.000000981 0.000004984 45 1 -0.000000042 -0.000002219 -0.000000760 46 1 0.000000079 0.000001798 0.000000210 47 1 -0.000000007 -0.000000925 0.000000130 48 1 0.000000071 0.000003143 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001450 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 0.000000058 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= -3.73D-11 DEPred=-2.21D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.19436831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00002 0.00002 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05204 0.00000 0.00000 0.00001 0.00001 1.05204 D12 3.12375 -0.00000 0.00000 0.00001 0.00001 3.12376 D13 1.96210 0.00000 0.00000 0.00003 0.00003 1.96213 D14 -2.24661 0.00000 0.00000 0.00003 0.00003 -2.24658 D15 -0.17489 0.00000 0.00000 0.00003 0.00003 -0.17487 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02136 D17 3.12525 0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01891 -0.00000 0.00000 -0.00002 -0.00002 -3.01893 D19 0.12770 -0.00000 0.00000 -0.00002 -0.00002 0.12768 D20 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D23 -3.13398 0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D25 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12995 -0.00000 0.00000 0.00000 0.00000 -3.12995 D28 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90657 0.00000 0.00000 0.00001 0.00001 -0.90656 D31 1.24124 0.00000 0.00000 0.00001 0.00001 1.24125 D32 -2.99130 -0.00000 0.00000 0.00001 0.00001 -2.99130 D33 -2.97252 0.00000 0.00000 0.00001 0.00001 -2.97251 D34 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82470 D35 1.22593 0.00000 0.00000 0.00001 0.00001 1.22594 D36 1.18725 0.00000 0.00000 0.00001 0.00001 1.18726 D37 -2.94812 0.00000 0.00000 0.00001 0.00001 -2.94811 D38 -0.89748 -0.00000 0.00000 0.00001 0.00001 -0.89747 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 0.00000 0.00000 -0.00000 -0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 -0.00000 0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00001 0.00001 2.21864 D54 1.11030 -0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86289 -0.00000 0.00000 0.00001 0.00001 1.86289 D64 -1.27583 0.00000 0.00000 0.00001 0.00001 -1.27583 D65 -2.26159 -0.00000 0.00000 0.00001 0.00001 -2.26158 D66 0.88287 0.00000 0.00000 0.00001 0.00001 0.88288 D67 -0.17226 0.00000 0.00000 0.00001 0.00001 -0.17225 D68 2.97221 0.00000 0.00000 0.00001 0.00001 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 0.00000 -0.00003 -0.00003 -2.95249 D90 0.18957 -0.00000 0.00000 -0.00003 -0.00003 0.18954 D91 0.19921 -0.00000 0.00000 -0.00003 -0.00003 0.19918 D92 -2.94195 -0.00000 0.00000 -0.00003 -0.00003 -2.94198 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-1.816006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575285 2.611109 2 9 0 -3.549015 -0.892827 1.752685 3 9 0 -6.948406 -0.977035 -1.461326 4 8 0 -0.786725 0.285429 -1.240533 5 7 0 -2.176574 2.001762 0.771955 6 7 0 1.562166 -1.048761 0.241943 7 7 0 -1.970192 2.735663 -0.340504 8 7 0 -3.793243 3.475018 0.761706 9 7 0 8.674542 0.822543 -1.718246 10 6 0 -1.503634 -0.190089 -0.129149 11 6 0 -0.871357 -1.552361 0.278025 12 6 0 -1.367117 0.826948 1.029338 13 6 0 -2.977650 -0.400925 -0.488535 14 6 0 -0.777682 -2.496307 -0.923308 15 6 0 0.491059 -1.368094 0.895004 16 6 0 -3.933644 -0.747349 0.463658 17 6 0 -3.427259 -0.257163 -1.801621 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271763 -0.946249 0.173248 20 6 0 -4.761809 -0.448905 -2.146727 21 6 0 -3.273804 2.445884 1.406123 22 6 0 2.401164 -1.189168 2.394513 23 6 0 -5.660471 -0.789926 -1.148810 24 6 0 3.961479 -0.574991 0.488682 25 6 0 -2.963028 3.608056 -0.300681 26 6 0 5.147293 -0.667896 1.228106 27 6 0 4.015778 -0.122134 -0.835245 28 6 0 6.361365 -0.307419 0.665614 29 6 0 5.226186 0.239265 -1.407632 30 6 0 6.402985 0.149091 -0.656884 31 6 0 7.661388 0.522235 -1.245568 32 1 0 -1.530175 -1.985196 1.038821 33 1 0 -0.318856 1.128053 1.100283 34 1 0 -1.690832 0.404715 1.980779 35 1 0 -0.106673 -2.071761 -1.670560 36 1 0 -1.762968 -2.646167 -1.370747 37 1 0 -0.385888 -3.465411 -0.607127 38 1 0 -1.007180 1.226947 -1.351378 39 1 0 -2.700791 0.003006 -2.562546 40 1 0 -5.980664 -1.210164 0.947694 41 1 0 -5.109338 -0.338286 -3.166639 42 1 0 -3.641004 1.995460 2.317849 43 1 0 3.078621 -1.157044 3.234635 44 1 0 -3.084641 4.365038 -1.061739 45 1 0 5.127623 -1.037411 2.247905 46 1 0 3.095204 -0.057305 -1.403586 47 1 0 7.278738 -0.382197 1.238588 48 1 0 5.267628 0.592320 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969739 3.350235 6.052368 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081411 4.854357 7 N 5.886813 4.476613 6.310545 2.866058 1.348616 8 N 7.035491 4.485506 5.892173 4.818879 2.187283 9 N 9.349406 12.822059 15.728349 9.488534 11.195462 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818292 12 C 3.566915 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956147 4.172814 6.377734 2.799780 5.006341 15 C 1.746748 4.157367 7.813505 2.987874 4.299691 16 C 5.211778 1.353032 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610054 2.753478 3.645579 18 C 2.536694 6.244597 9.935619 4.328061 5.669020 19 C 6.519915 2.337806 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142671 4.605205 21 C 5.809637 3.367913 5.782848 4.225863 1.342880 22 C 1.716806 5.992027 10.115678 5.054763 5.811231 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622745 11.090075 5.126008 6.663002 25 C 7.005421 4.981731 6.184932 4.081601 2.085482 26 C 4.705203 8.715019 12.394940 6.497352 7.808596 27 C 4.970297 8.032275 11.015269 4.836776 6.740864 28 C 6.079881 9.986995 13.495268 7.421595 8.845340 29 C 6.288641 9.395392 12.235316 6.015410 7.915671 30 C 6.759824 10.292421 13.422925 7.214650 8.892852 31 C 8.194243 11.690383 14.688105 8.451433 10.151103 32 H 2.793711 2.403869 6.051805 3.302107 4.047825 33 H 3.273675 3.865685 7.412433 2.531469 2.079010 34 H 3.199758 2.277825 6.434236 3.347908 2.061010 35 H 4.393193 4.995820 6.931920 2.490730 5.181116 36 H 4.824826 4.002498 5.448208 3.092614 5.134733 37 H 3.899065 4.710868 7.070242 3.825006 5.915945 38 H 5.158966 4.537574 6.337806 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935428 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190557 2.588100 4.773247 5.439619 42 H 5.661330 2.944499 5.835820 4.871673 2.129410 43 H 2.453881 6.796437 11.073650 6.086770 6.607566 44 H 7.963898 5.981786 6.605005 4.685679 3.126034 45 H 4.432968 8.691962 12.632993 6.992755 8.047751 46 H 4.894652 7.403093 10.085798 3.900439 6.063363 47 H 6.784592 10.851971 14.493273 8.464246 9.762373 48 H 7.113974 9.871686 12.354615 6.178098 8.226044 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902685 12.985817 0.000000 10 C 3.205333 2.970248 4.412363 10.351131 0.000000 11 C 2.485347 4.469582 5.834888 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410770 1.547609 13 C 4.643621 3.297737 4.153461 11.780604 1.531774 14 C 2.987990 5.397708 6.898523 10.049438 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078381 4.235202 12.891533 2.562598 17 C 5.449508 3.635232 4.542441 12.150156 2.549900 18 C 1.380016 6.078977 7.825424 6.863330 4.397177 19 C 6.835043 4.972001 4.698927 14.184703 3.855129 20 C 6.786622 4.604024 4.979385 13.503173 3.841003 21 C 6.079019 2.198654 1.320684 12.456319 3.526885 22 C 2.314560 6.480228 7.924100 7.766404 4.755468 23 C 7.359869 5.167329 5.032530 14.436651 4.321898 24 C 2.458056 6.843442 8.752876 5.388561 5.513377 25 C 6.515963 1.322263 1.354851 12.049963 4.072488 26 C 3.737741 8.043838 9.864809 4.831550 6.804798 27 C 2.835345 6.651586 8.744745 4.834893 5.564809 28 C 4.874566 8.926783 10.836611 3.508616 7.905924 29 C 4.219615 7.691464 9.824776 3.511104 6.863624 30 C 5.067176 8.769295 10.818376 2.596150 7.931468 31 C 6.471570 9.923997 11.998193 1.157623 9.260206 32 H 3.327837 4.937880 5.917112 10.937141 2.141791 33 H 3.002251 2.717937 4.206453 9.429668 2.157013 34 H 3.964611 3.301471 3.915742 11.013552 2.200144 35 H 2.736644 5.324760 7.090379 9.246026 2.805020 36 H 4.026039 5.483469 6.792516 11.004286 2.764260 37 H 3.218079 6.405812 7.851964 10.085262 3.493645 38 H 3.784054 2.055597 4.157054 9.697107 1.936053 39 H 5.210008 3.597034 4.929398 11.436026 2.718803 40 H 7.577494 5.771731 5.174005 15.033768 4.716348 41 H 7.525436 5.224026 5.630746 13.908297 4.716928 42 H 6.375708 3.225888 2.152638 13.013011 3.915709 43 H 3.356720 7.309261 8.648347 7.730726 5.766031 44 H 7.252698 2.101676 2.149233 12.298725 4.911058 45 H 4.091026 8.444816 10.107060 5.636525 7.095204 46 H 2.457836 5.881245 8.038439 5.657045 4.774006 47 H 5.840959 9.887228 11.734321 3.484613 8.890313 48 H 4.855245 7.832891 10.030399 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488807 17 C 3.540494 3.665216 1.395354 3.578471 4.884585 18 C 3.669232 4.397529 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798992 2.529501 3.432457 6.006840 5.383481 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536396 7.009761 5.305169 3.583005 25 C 5.598204 3.471375 4.013407 6.513575 6.174338 26 C 6.157035 6.686674 8.308599 6.563307 4.720355 27 C 5.212389 5.775204 7.007564 5.349926 4.119444 28 C 7.349311 7.819752 9.410526 7.634258 5.969769 29 C 6.575058 7.053782 8.279945 6.615463 5.505194 30 C 7.528947 7.979807 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705813 8.968463 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720489 1.090097 2.898700 4.205174 3.013703 35 H 2.156734 4.157004 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754802 3.745023 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676780 6.473864 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941544 2.862908 3.749465 6.235357 5.514701 43 H 4.949763 5.344544 7.149274 5.826936 3.494838 44 H 6.458266 4.454275 4.801501 7.240116 7.034435 45 H 6.335090 6.866031 8.578383 6.859853 4.841220 46 H 4.560330 5.158811 6.151011 4.602026 3.712581 47 H 8.289512 8.732504 10.400807 8.605181 6.867505 48 H 7.044917 7.487024 8.529248 6.954239 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394166 4.197574 6.839889 4.125335 4.818371 22 C 6.637258 7.242008 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527236 4.172320 7.361969 5.128017 4.806498 26 C 9.113403 9.103345 2.508848 10.476017 10.470327 27 C 8.079069 7.506724 2.481873 9.378413 8.881035 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038918 30 C 10.435762 9.905007 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493639 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472364 3.626682 5.449166 5.724482 34 H 2.942637 4.214239 4.642641 4.232651 5.214966 35 H 4.577626 3.786322 4.055880 5.598621 4.952847 36 H 3.417950 2.943272 5.331435 4.193481 3.797782 37 H 4.595761 4.579258 4.296012 5.552201 5.533386 38 H 3.969432 2.874384 4.901451 5.023339 4.187875 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323652 4.700003 7.061396 3.989027 5.211867 43 H 7.551028 8.276481 2.211950 8.896372 9.535872 44 H 5.402235 4.693565 8.106446 5.875242 5.211922 45 H 9.239818 9.497023 2.735936 10.604704 10.837896 46 H 7.305304 6.537652 2.666694 8.560535 7.901788 47 H 11.245059 11.129998 4.657203 12.608258 12.507580 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894093 2.538501 9.762658 0.000000 25 C 2.088158 7.684528 5.228552 8.128332 0.000000 26 C 8.980100 3.028771 11.066724 1.400548 9.295067 27 C 8.047139 3.765219 9.704332 1.400289 7.931192 28 C 10.048160 4.410189 12.167559 2.421230 10.159182 29 C 9.221508 4.947471 10.938259 2.420435 8.923974 30 C 10.157338 5.207354 12.109943 2.792413 9.990672 31 C 11.415354 6.621861 13.386674 4.230940 11.103752 32 H 4.775942 4.234027 4.824286 5.696455 5.927209 33 H 3.249913 3.800401 6.104909 4.647115 3.886484 34 H 2.646205 4.410903 5.194182 5.927461 4.133393 35 H 6.317105 4.857266 5.723635 4.842779 6.503511 36 H 5.993547 5.800002 4.322663 6.365261 6.457591 37 H 6.880163 4.686020 5.939097 5.334315 7.534554 38 H 3.771896 5.611249 5.075620 5.596461 3.255608 39 H 4.695351 7.212742 3.374476 7.350505 4.263940 40 H 4.572082 8.505807 2.162048 9.972980 5.820636 41 H 5.659588 9.383925 2.139944 9.782491 5.328600 42 H 1.081186 6.830485 4.884091 8.231088 3.149098 43 H 7.528470 1.079716 9.783716 2.942530 8.467949 44 H 3.131976 8.537501 5.763343 8.743883 1.080287 45 H 9.133779 2.734612 11.312908 2.160692 9.671313 46 H 7.397613 4.023476 8.789965 2.144554 7.166132 47 H 10.926219 5.077213 13.163929 3.406425 11.098884 48 H 9.545822 5.889417 11.089655 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755046 4.909000 6.846523 6.150371 7.016349 34 H 6.962540 6.385370 8.189913 7.704144 8.516601 35 H 6.162569 4.636097 7.099727 5.818020 6.952364 36 H 7.643252 6.328618 8.696051 7.561438 8.660592 37 H 6.466085 5.532106 7.557659 6.772060 7.691287 38 H 6.936981 5.226521 7.792176 6.311381 7.520283 39 H 8.741372 6.936248 9.624971 8.014151 9.302238 40 H 11.144690 10.212322 12.378215 11.543044 12.560932 41 H 11.163374 9.420715 12.093972 10.500035 11.792794 42 H 9.247441 8.547076 10.396178 9.777039 10.636721 43 H 2.923154 4.302699 4.254191 5.302109 5.282169 44 H 9.916579 8.402497 10.679074 9.285014 10.390051 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339923 3.341167 0.000000 34 H 9.893793 2.573863 1.783483 0.000000 35 H 8.200744 3.061796 4.238089 4.687725 0.000000 36 H 9.943486 2.509400 4.736685 4.532748 1.778523 37 H 9.003753 2.491902 4.900985 4.835082 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434278 39 H 10.458431 4.277047 4.511725 4.671529 3.439440 40 H 13.925414 4.518388 6.127529 4.698697 6.488557 41 H 12.943047 5.762692 6.580691 6.223676 5.501804 42 H 11.942043 4.683709 3.643011 2.539145 6.703819 43 H 6.625251 5.171890 4.617357 5.172904 5.919776 44 H 11.413941 6.866890 4.775141 5.184956 7.118380 45 H 4.588770 6.832749 5.972471 6.974411 6.619826 46 H 4.605526 5.574607 4.396616 5.879926 3.792271 47 H 2.671226 8.955806 7.747478 9.034559 8.115544 48 H 2.672554 8.056060 6.631185 8.241826 6.046502 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791465 0.000000 39 H 3.052543 4.605688 2.415218 0.000000 40 H 5.022571 6.229376 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219120 6.998027 4.581579 5.354636 4.198494 43 H 6.846022 5.664849 6.588529 8.267686 9.343638 44 H 7.141379 8.294930 3.774565 4.628939 6.596032 45 H 7.947514 6.666723 7.464447 9.246998 11.185456 46 H 5.505009 4.936348 4.299021 5.911039 9.446109 47 H 9.679186 8.465185 8.829140 10.685878 13.288411 48 H 7.813020 7.194266 6.398722 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138566 0.000000 43 H 10.425419 7.478780 0.000000 44 H 5.536358 4.164860 9.324056 0.000000 45 H 11.601786 9.278578 2.277357 10.372149 0.000000 46 H 8.396536 7.964886 4.766844 7.606869 4.292403 47 H 13.148094 11.227592 4.714401 11.628730 2.464817 48 H 10.444482 10.192806 6.321584 9.266678 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954964966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000002936 -0.000001716 2 9 -0.000000067 -0.000002288 -0.000001239 3 9 0.000000046 0.000001153 -0.000001402 4 8 0.000000070 0.000001440 0.000000368 5 7 -0.000000167 -0.000001063 0.000002202 6 7 0.000000218 -0.000000218 -0.000001088 7 7 -0.000000024 0.000000254 0.000003532 8 7 -0.000000552 -0.000001104 0.000003835 9 7 0.000000002 0.000002606 0.000001522 10 6 -0.000000192 0.000000036 -0.000000041 11 6 0.000000028 -0.000000388 -0.000001685 12 6 -0.000000149 -0.000001180 0.000001068 13 6 -0.000000092 0.000000289 -0.000000592 14 6 0.000000194 0.000000945 -0.000002793 15 6 -0.000000099 -0.000001058 -0.000001212 16 6 0.000000095 -0.000000776 -0.000000975 17 6 0.000000306 0.000001780 -0.000000124 18 6 0.000000009 -0.000001106 -0.000000713 19 6 0.000000245 -0.000000605 -0.000001086 20 6 0.000000133 0.000002124 -0.000000719 21 6 0.000000000 -0.000002083 0.000002659 22 6 -0.000000054 -0.000002545 -0.000001140 23 6 0.000000084 0.000000873 -0.000001070 24 6 -0.000000041 -0.000000279 -0.000000370 25 6 -0.000000285 0.000000037 0.000003996 26 6 -0.000000036 -0.000001117 -0.000000364 27 6 0.000000037 0.000001265 0.000000221 28 6 -0.000000004 -0.000000417 0.000000247 29 6 -0.000000118 0.000001985 0.000000658 30 6 -0.000000072 0.000001202 0.000000664 31 6 0.000000239 0.000001905 0.000001069 32 1 0.000000120 -0.000001290 -0.000002250 33 1 -0.000000184 -0.000001344 0.000001394 34 1 -0.000000112 -0.000002372 0.000000417 35 1 0.000000243 0.000001888 -0.000002263 36 1 0.000000276 0.000001432 -0.000002990 37 1 0.000000267 0.000000636 -0.000003858 38 1 -0.000000013 0.000001452 0.000001426 39 1 0.000000107 0.000002742 -0.000000026 40 1 0.000000002 -0.000001537 -0.000001598 41 1 0.000000149 0.000003259 -0.000000597 42 1 -0.000000326 -0.000002905 0.000002192 43 1 -0.000000121 -0.000003490 -0.000001066 44 1 -0.000000281 0.000001000 0.000004933 45 1 -0.000000045 -0.000002280 -0.000000794 46 1 0.000000093 0.000001849 0.000000240 47 1 -0.000000010 -0.000000963 0.000000065 48 1 0.000000093 0.000003193 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000109 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= 3.59D-11 DEPred=-1.82D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.80744497D-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= 2.99135045D-03 Quartic linear search produced a step of -0.82689. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 0.00000 -0.00000 -2.87869 D6 -0.79971 0.00000 -0.00000 0.00000 -0.00000 -0.79971 D7 1.32431 -0.00000 -0.00000 0.00000 -0.00000 1.32431 D8 3.02914 -0.00000 -0.00001 0.00000 -0.00001 3.02912 D9 0.01535 -0.00000 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D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.128635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575262 2.611119 2 9 0 -3.549018 -0.892831 1.752684 3 9 0 -6.948399 -0.977034 -1.461337 4 8 0 -0.786720 0.285434 -1.240522 5 7 0 -2.176581 2.001765 0.771959 6 7 0 1.562169 -1.048762 0.241947 7 7 0 -1.970192 2.735668 -0.340496 8 7 0 -3.793272 3.474997 0.761685 9 7 0 8.674544 0.822529 -1.718257 10 6 0 -1.503633 -0.190085 -0.129142 11 6 0 -0.871355 -1.552356 0.278035 12 6 0 -1.367122 0.826953 1.029346 13 6 0 -2.977646 -0.400923 -0.488532 14 6 0 -0.777680 -2.496305 -0.923295 15 6 0 0.491062 -1.368087 0.895012 16 6 0 -3.933644 -0.747351 0.463656 17 6 0 -3.427252 -0.257158 -1.801619 18 6 0 2.658347 -0.942785 1.073577 19 6 0 -5.271761 -0.946252 0.173242 20 6 0 -4.761801 -0.448900 -2.146730 21 6 0 -3.273829 2.445870 1.406109 22 6 0 2.401168 -1.189148 2.394517 23 6 0 -5.660465 -0.789925 -1.148817 24 6 0 3.961483 -0.574992 0.488681 25 6 0 -2.963042 3.608047 -0.300689 26 6 0 5.147301 -0.667925 1.228094 27 6 0 4.015776 -0.122112 -0.835239 28 6 0 6.361373 -0.307451 0.665599 29 6 0 5.226184 0.239283 -1.407629 30 6 0 6.402988 0.149082 -0.656891 31 6 0 7.661391 0.522223 -1.245577 32 1 0 -1.530172 -1.985189 1.038833 33 1 0 -0.318861 1.128061 1.100293 34 1 0 -1.690838 0.404720 1.980786 35 1 0 -0.106672 -2.071761 -1.670549 36 1 0 -1.762968 -2.646166 -1.370733 37 1 0 -0.385887 -3.465408 -0.607112 38 1 0 -1.007176 1.226952 -1.351369 39 1 0 -2.700783 0.003015 -2.562541 40 1 0 -5.980664 -1.210169 0.947684 41 1 0 -5.109327 -0.338279 -3.166643 42 1 0 -3.641036 1.995440 2.317830 43 1 0 3.078627 -1.157015 3.234639 44 1 0 -3.084653 4.365027 -1.061749 45 1 0 5.127634 -1.037461 2.247885 46 1 0 3.095199 -0.057262 -1.403572 47 1 0 7.278749 -0.382250 1.238564 48 1 0 5.267623 0.592357 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969732 3.350238 6.052364 2.987907 0.000000 6 N 2.561670 5.332062 8.679637 3.081408 4.854367 7 N 5.886803 4.476617 6.310546 2.866060 1.348617 8 N 7.035488 4.485495 5.892133 4.818869 2.187283 9 N 9.349405 12.822066 15.728343 9.488531 11.195476 10 C 3.804278 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566909 2.870810 6.372482 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956151 4.172806 6.377730 2.799783 5.006340 15 C 1.746748 4.157369 7.813507 2.987870 4.299693 16 C 5.211782 1.353031 3.584286 3.724781 3.277188 17 C 6.212558 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244603 9.935619 4.328055 5.669028 19 C 6.519920 2.337806 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605200 21 C 5.809635 3.367902 5.782818 4.225855 1.342881 22 C 1.716806 5.992034 10.115681 5.054754 5.811231 23 C 7.466653 3.589918 1.338451 4.991813 4.860078 24 C 3.983416 7.622752 11.090073 5.126003 6.663013 25 C 7.005413 4.981728 6.184912 4.081595 2.085482 26 C 4.705203 8.715030 12.394940 6.497351 7.808620 27 C 4.970296 8.032277 11.015264 4.836768 6.740862 28 C 6.079880 9.987006 13.495267 7.421594 8.845363 29 C 6.288639 9.395395 12.235309 6.015403 7.915673 30 C 6.759823 10.292428 13.422921 7.214647 8.892865 31 C 8.194242 11.690390 14.688100 8.451430 10.151117 32 H 2.793713 2.403866 6.051810 3.302107 4.047823 33 H 3.273666 3.865687 7.412432 2.531467 2.079010 34 H 3.199754 2.277829 6.434237 3.347908 2.061010 35 H 4.393195 4.995813 6.931914 2.490734 5.181118 36 H 4.824830 4.002486 5.448202 3.092618 5.134731 37 H 3.899071 4.710859 7.070239 3.825009 5.915945 38 H 5.158956 4.537575 6.337805 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922841 40 H 6.935436 2.581014 2.606577 5.831135 4.981812 41 H 8.315990 5.190557 2.588100 4.773247 5.439613 42 H 5.661332 2.944481 5.835782 4.871664 2.129410 43 H 2.453882 6.796445 11.073654 6.086759 6.607562 44 H 7.963889 5.981784 6.604985 4.685674 3.126034 45 H 4.432968 8.691975 12.632994 6.992755 8.047783 46 H 4.894650 7.403091 10.085791 3.900426 6.063348 47 H 6.784592 10.851984 14.493274 8.464247 9.762403 48 H 7.113972 9.871686 12.354606 6.178090 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209485 0.000000 8 N 7.029600 2.255001 0.000000 9 N 7.611176 10.902694 12.985844 0.000000 10 C 3.205335 2.970249 4.412352 10.351133 0.000000 11 C 2.485347 4.469583 5.834878 10.037402 1.556069 12 C 3.566378 2.425563 3.601387 10.410782 1.547609 13 C 4.643621 3.297739 4.153438 11.780603 1.531774 14 C 2.987987 5.397711 6.898507 10.049436 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532861 16 C 5.508535 4.078385 4.235180 12.891535 2.562598 17 C 5.449507 3.635232 4.542409 12.150149 2.549900 18 C 1.380016 6.078979 7.825437 6.863330 4.397177 19 C 6.835044 4.972004 4.698898 14.184702 3.855128 20 C 6.786620 4.604023 4.979346 13.503166 3.841003 21 C 6.079030 2.198654 1.320684 12.456344 3.526875 22 C 2.314560 6.480222 7.924108 7.766402 4.755465 23 C 7.359869 5.167330 5.032493 14.436646 4.321898 24 C 2.458056 6.843447 8.752894 5.388561 5.513379 25 C 6.515970 1.322263 1.354852 12.049980 4.072482 26 C 3.737739 8.043856 9.864846 4.831551 6.804803 27 C 2.835348 6.651578 8.744747 4.834892 5.564807 28 C 4.874565 8.926801 10.836649 3.508616 7.905929 29 C 4.219617 7.691459 9.824783 3.511104 6.863623 30 C 5.067176 8.769303 10.818401 2.596150 7.931470 31 C 6.471570 9.924006 11.998219 1.157623 9.260209 32 H 3.327837 4.937880 5.917100 10.937141 2.141791 33 H 3.002265 2.717934 4.206458 9.429683 2.157012 34 H 3.964622 3.301471 3.915743 11.013566 2.200144 35 H 2.736640 5.324765 7.090367 9.246023 2.805020 36 H 4.026036 5.483472 6.792494 11.004284 2.764260 37 H 3.218074 6.405814 7.851949 10.085259 3.493645 38 H 3.784054 2.055599 4.157046 9.697106 1.936053 39 H 5.210005 3.597032 4.929369 11.436016 2.718803 40 H 7.577497 5.771735 5.173979 15.033770 4.716348 41 H 7.525433 5.224024 5.630705 13.908285 4.716928 42 H 6.375720 3.225888 2.152638 13.013041 3.915697 43 H 3.356720 7.309250 8.648354 7.730722 5.766027 44 H 7.252703 2.101676 2.149234 12.298740 4.911052 45 H 4.091021 8.444842 10.107108 5.636526 7.095210 46 H 2.457841 5.881222 8.038422 5.657044 4.773999 47 H 5.840956 9.887253 11.734370 3.484613 8.890320 48 H 4.855248 7.832878 10.030394 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393056 3.865563 4.488808 17 C 3.540496 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397536 5.873519 4.266990 2.215827 19 C 4.443188 4.373029 2.449141 4.878711 5.823146 20 C 4.715153 4.820695 2.436212 4.643477 6.139191 21 C 4.798983 2.529501 3.432437 6.006827 5.383483 22 C 3.914182 4.486465 6.153448 4.777198 2.434962 23 C 5.054976 5.078532 2.790128 5.177275 6.507903 24 C 4.935173 5.536406 7.009761 5.305166 3.583005 25 C 5.598199 3.471374 4.013395 6.513567 6.174337 26 C 6.157032 6.686693 8.308602 6.563296 4.720353 27 C 5.212392 5.775205 7.007560 5.349932 4.119446 28 C 7.349310 7.819771 9.410528 7.634249 5.969768 29 C 6.575060 7.053785 8.279942 6.615468 5.505195 30 C 7.528947 7.979819 9.398253 7.657091 6.297704 31 C 8.912520 9.315695 10.705812 8.968461 7.718096 32 H 1.095536 2.816881 2.633994 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720489 1.090097 2.898702 4.205174 3.013708 35 H 2.156734 4.157007 3.525813 1.090357 2.726637 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754805 3.745019 39 H 3.719524 3.919079 2.131040 3.554160 4.901272 40 H 5.164355 5.043938 3.425743 5.676773 6.473867 41 H 5.594659 5.741793 3.423487 5.334122 6.994420 42 H 4.941534 2.862908 3.749442 6.235341 5.514704 43 H 4.949763 5.344541 7.149274 5.826939 3.494838 44 H 6.458261 4.454274 4.801490 7.240109 7.034433 45 H 6.335084 6.866056 8.578387 6.859836 4.841216 46 H 4.560335 5.158801 6.151004 4.602042 3.712584 47 H 8.289509 8.732527 10.400811 8.605168 6.867503 48 H 7.044921 7.487023 8.529243 6.954250 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765453 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394147 4.197549 6.839903 4.125310 4.818341 22 C 6.637262 7.242006 1.368108 7.991677 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742085 1.474970 9.246087 9.113559 25 C 4.527227 4.172300 7.361976 5.128005 4.806476 26 C 9.113409 9.103343 2.508847 10.476022 10.470325 27 C 8.079067 7.506717 2.481873 9.378411 8.881028 28 C 10.306389 10.094893 3.779219 11.661059 11.474067 29 C 9.400936 8.676614 3.761310 10.682299 10.038910 30 C 10.435764 9.905001 4.267204 11.755367 11.279615 31 C 11.788898 11.129897 5.705713 13.093352 12.493632 32 H 2.764009 3.827947 4.316423 3.978458 4.790764 33 H 4.121787 4.472361 3.626691 5.449166 5.724480 34 H 2.942640 4.214239 4.642651 4.232653 5.214966 35 H 4.577620 3.786319 4.055877 5.598614 4.952843 36 H 3.417940 2.943274 5.331433 4.193471 3.797782 37 H 4.595754 4.579260 4.296010 5.552195 5.533387 38 H 3.969433 2.874382 4.901446 5.023339 4.187873 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323625 4.699975 7.061413 3.988994 5.211833 43 H 7.551033 8.276478 2.211949 8.896378 9.535872 44 H 5.402227 4.693546 8.106450 5.875230 5.211899 45 H 9.239826 9.497022 2.735935 10.604710 10.837895 46 H 7.305299 6.537642 2.666694 8.560529 7.901779 47 H 11.245067 11.129996 4.657203 12.608264 12.507578 48 H 9.738723 8.758987 4.631820 10.965082 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811453 0.000000 23 C 4.763827 8.815017 0.000000 24 C 7.894112 2.538500 9.762657 0.000000 25 C 2.088158 7.684528 5.228534 8.128343 0.000000 26 C 8.980135 3.028773 11.066725 1.400548 9.295094 27 C 8.047143 3.765216 9.704327 1.400289 7.931187 28 C 10.048196 4.410190 12.167559 2.421230 10.159210 29 C 9.221516 4.947469 10.938253 2.420434 8.923974 30 C 10.157361 5.207352 12.109939 2.792413 9.990688 31 C 11.415379 6.621859 13.386670 4.230940 11.103769 32 H 4.775931 4.234029 4.824292 5.696455 5.927202 33 H 3.249919 3.800400 6.104907 4.647129 3.886485 34 H 2.646206 4.410907 5.194183 5.927473 4.133393 35 H 6.317095 4.857266 5.723629 4.842775 6.503505 36 H 5.993528 5.800003 4.322657 6.365258 6.457580 37 H 6.880151 4.686024 5.939094 5.334312 7.534547 38 H 3.771891 5.611240 5.075620 5.596459 3.255603 39 H 4.695328 7.212738 3.374476 7.350498 4.263920 40 H 4.572060 8.505815 2.162048 9.972984 5.820626 41 H 5.659558 9.383924 2.139944 9.782485 5.328575 42 H 1.081186 6.830499 4.884055 8.231112 3.149098 43 H 7.528478 1.079716 9.783719 2.942528 8.467946 44 H 3.131976 8.537498 5.763325 8.743892 1.080287 45 H 9.133825 2.734616 11.312910 2.160692 9.671350 46 H 7.397600 4.023472 8.789957 2.144554 7.166109 47 H 10.926264 5.077215 13.163930 3.406425 11.098922 48 H 9.545820 5.889414 11.089647 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755070 4.909002 6.846546 6.150376 7.016364 34 H 6.962561 6.385373 8.189933 7.704149 8.516614 35 H 6.162558 4.636103 7.099717 5.818024 6.952361 36 H 7.643242 6.328624 8.696042 7.561443 8.660590 37 H 6.466070 5.532116 7.557646 6.772068 7.691284 38 H 6.936986 5.226511 7.792180 6.311374 7.520282 39 H 8.741367 6.936238 9.624965 8.014141 9.302230 40 H 11.144697 10.212321 12.378221 11.543044 12.560935 41 H 11.163369 9.420706 12.093966 10.500024 11.792785 42 H 9.247481 8.547084 10.396219 9.777051 10.636749 43 H 2.923157 4.302694 4.254192 5.302103 5.282166 44 H 9.916605 8.402489 10.679101 9.285010 10.390064 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339938 3.341165 0.000000 34 H 9.893806 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238095 4.687727 0.000000 36 H 9.943484 2.509401 4.736686 4.532746 1.778523 37 H 9.003750 2.491902 4.900988 4.835081 1.775137 38 H 8.697809 4.037876 2.548372 3.499531 3.434282 39 H 10.458423 4.277053 4.511722 4.671529 3.439441 40 H 13.925417 4.518390 6.127530 4.698700 6.488549 41 H 12.943036 5.762699 6.580688 6.223677 5.501802 42 H 11.942072 4.683694 3.643019 2.539146 6.703806 43 H 6.625247 5.171891 4.617351 5.172905 5.919776 44 H 11.413956 6.866885 4.775141 5.184957 7.118374 45 H 4.588771 6.832743 5.972501 6.974438 6.619808 46 H 4.605526 5.574612 4.396605 5.879920 3.792289 47 H 2.671225 8.955803 7.747506 9.034584 8.115530 48 H 2.672553 8.056064 6.631183 8.241827 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791468 0.000000 39 H 3.052550 4.605693 2.415215 0.000000 40 H 5.022560 6.229369 5.996731 4.954909 0.000000 41 H 4.444070 6.216191 4.751085 2.506493 4.295010 42 H 6.219095 6.998010 4.581573 5.354611 4.198463 43 H 6.846025 5.664855 6.588516 8.267680 9.343647 44 H 7.141369 8.294923 3.774560 4.628918 6.596023 45 H 7.947497 6.666697 7.464455 9.246994 11.185466 46 H 5.505023 4.936371 4.299001 5.911027 9.446105 47 H 9.679173 8.465166 8.829148 10.685873 13.288420 48 H 7.813030 7.194282 6.398710 7.991237 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138531 0.000000 43 H 10.425417 7.478795 0.000000 44 H 5.536332 4.164860 9.324050 0.000000 45 H 11.601782 9.278629 2.277368 10.372185 0.000000 46 H 8.396525 7.964878 4.766837 7.606843 4.292403 47 H 13.148088 11.227642 4.714404 11.628766 2.464818 48 H 10.444470 10.192809 6.321577 9.266663 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961226584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000117 -0.000002955 -0.000001618 2 9 -0.000000012 -0.000002290 -0.000001068 3 9 0.000000133 0.000001162 -0.000001371 4 8 0.000000010 0.000001321 0.000000317 5 7 -0.000000382 -0.000001406 0.000002150 6 7 0.000000056 -0.000000124 -0.000000887 7 7 -0.000000117 0.000000179 0.000002945 8 7 -0.000000110 -0.000001084 0.000003850 9 7 -0.000000011 0.000002540 0.000001564 10 6 0.000000098 0.000000026 -0.000000086 11 6 0.000000076 -0.000000408 -0.000001700 12 6 0.000000012 -0.000001306 0.000001027 13 6 0.000000060 0.000000356 -0.000000493 14 6 0.000000196 0.000000969 -0.000002775 15 6 0.000000141 -0.000001022 -0.000001446 16 6 0.000000005 -0.000000790 -0.000000841 17 6 0.000000039 0.000001779 -0.000000510 18 6 -0.000000074 -0.000001025 -0.000000834 19 6 -0.000000073 -0.000000597 -0.000001363 20 6 0.000000130 0.000002098 -0.000000635 21 6 -0.000000211 -0.000001608 0.000002778 22 6 0.000000016 -0.000002659 -0.000001133 23 6 0.000000197 0.000000907 -0.000001004 24 6 -0.000000005 -0.000000317 -0.000000316 25 6 -0.000000457 0.000000113 0.000004338 26 6 0.000000021 -0.000000967 -0.000000378 27 6 0.000000046 0.000001159 0.000000137 28 6 -0.000000111 -0.000000342 0.000000203 29 6 0.000000016 0.000001905 0.000000699 30 6 -0.000000001 0.000001191 0.000000622 31 6 0.000000102 0.000001991 0.000001089 32 1 0.000000044 -0.000001317 -0.000002221 33 1 -0.000000114 -0.000001276 0.000001445 34 1 -0.000000208 -0.000002419 0.000000493 35 1 0.000000247 0.000001902 -0.000002270 36 1 0.000000247 0.000001415 -0.000002998 37 1 0.000000278 0.000000652 -0.000003869 38 1 -0.000000026 0.000001507 0.000001492 39 1 0.000000160 0.000002730 -0.000000005 40 1 0.000000063 -0.000001525 -0.000001558 41 1 0.000000197 0.000003246 -0.000000539 42 1 -0.000000305 -0.000002930 0.000002207 43 1 -0.000000086 -0.000003512 -0.000001035 44 1 -0.000000256 0.000000941 0.000004981 45 1 -0.000000052 -0.000002212 -0.000000744 46 1 0.000000099 0.000001780 0.000000205 47 1 -0.000000038 -0.000000895 0.000000112 48 1 0.000000077 0.000003118 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000070 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= -2.27D-12 DEPred=-4.13D-11 R= 5.51D-02 Trust test= 5.51D-02 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.12301275D-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: 0.52340 0.47660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.961851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575272 2.611115 2 9 0 -3.549015 -0.892833 1.752684 3 9 0 -6.948402 -0.977033 -1.461331 4 8 0 -0.786722 0.285434 -1.240526 5 7 0 -2.176580 2.001763 0.771957 6 7 0 1.562169 -1.048761 0.241946 7 7 0 -1.970194 2.735665 -0.340499 8 7 0 -3.793264 3.475004 0.761693 9 7 0 8.674544 0.822533 -1.718253 10 6 0 -1.503633 -0.190086 -0.129145 11 6 0 -0.871355 -1.552357 0.278031 12 6 0 -1.367121 0.826951 1.029343 13 6 0 -2.977647 -0.400924 -0.488533 14 6 0 -0.777680 -2.496305 -0.923301 15 6 0 0.491062 -1.368089 0.895009 16 6 0 -3.933643 -0.747352 0.463657 17 6 0 -3.427255 -0.257157 -1.801620 18 6 0 2.658346 -0.942787 1.073576 19 6 0 -5.271761 -0.946252 0.173245 20 6 0 -4.761805 -0.448898 -2.146728 21 6 0 -3.273821 2.445874 1.406114 22 6 0 2.401167 -1.189156 2.394515 23 6 0 -5.660467 -0.789924 -1.148813 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963040 3.608049 -0.300687 26 6 0 5.147298 -0.667911 1.228100 27 6 0 4.015778 -0.122125 -0.835242 28 6 0 6.361371 -0.307436 0.665606 29 6 0 5.226186 0.239271 -1.407631 30 6 0 6.402988 0.149084 -0.656889 31 6 0 7.661391 0.522226 -1.245574 32 1 0 -1.530173 -1.985192 1.038828 33 1 0 -0.318860 1.128059 1.100290 34 1 0 -1.690837 0.404718 1.980783 35 1 0 -0.106672 -2.071759 -1.670554 36 1 0 -1.762967 -2.646165 -1.370739 37 1 0 -0.385886 -3.465408 -0.607119 38 1 0 -1.007178 1.226952 -1.351372 39 1 0 -2.700787 0.003016 -2.562543 40 1 0 -5.980663 -1.210170 0.947688 41 1 0 -5.109333 -0.338276 -3.166640 42 1 0 -3.641025 1.995447 2.317838 43 1 0 3.078625 -1.157028 3.234637 44 1 0 -3.084652 4.365029 -1.061746 45 1 0 5.127629 -1.037436 2.247896 46 1 0 3.095203 -0.057286 -1.403580 47 1 0 7.278745 -0.382225 1.238576 48 1 0 5.267627 0.592335 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542649 4.240033 6.293558 0.000000 5 N 4.969736 3.350238 6.052362 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081410 4.854364 7 N 5.886808 4.476616 6.310542 2.866058 1.348617 8 N 7.035491 4.485501 5.892144 4.818872 2.187283 9 N 9.349406 12.822063 15.728347 9.488533 11.195474 10 C 3.804280 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347194 2.385509 3.818291 12 C 3.566912 2.870809 6.372481 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829037 14 C 3.956149 4.172806 6.377732 2.799783 5.006340 15 C 1.746748 4.157366 7.813506 2.987872 4.299693 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645574 18 C 2.536693 6.244599 9.935620 4.328059 5.669027 19 C 6.519917 2.337805 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605198 21 C 5.809637 3.367909 5.782827 4.225858 1.342880 22 C 1.716806 5.992030 10.115680 5.054758 5.811233 23 C 7.466651 3.589917 1.338452 4.991813 4.860077 24 C 3.983416 7.622748 11.090074 5.126005 6.663011 25 C 7.005418 4.981730 6.184916 4.081596 2.085482 26 C 4.705203 8.715024 12.394941 6.497352 7.808612 27 C 4.970296 8.032276 11.015267 4.836773 6.740867 28 C 6.079880 9.987000 13.495268 7.421594 8.845355 29 C 6.288640 9.395393 12.235313 6.015407 7.915677 30 C 6.759823 10.292425 13.422924 7.214649 8.892863 31 C 8.194243 11.690387 14.688103 8.451432 10.151115 32 H 2.793712 2.403864 6.051808 3.302107 4.047823 33 H 3.273671 3.865686 7.412431 2.531469 2.079010 34 H 3.199757 2.277827 6.434235 3.347908 2.061010 35 H 4.393194 4.995814 6.931917 2.490733 5.181116 36 H 4.824828 4.002488 5.448205 3.092617 5.134731 37 H 3.899068 4.710860 7.070240 3.825008 5.915945 38 H 5.158960 4.537575 6.337805 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922840 40 H 6.935432 2.581013 2.606577 5.831135 4.981811 41 H 8.315990 5.190556 2.588100 4.773248 5.439612 42 H 5.661333 2.944491 5.835794 4.871668 2.129410 43 H 2.453881 6.796440 11.073653 6.086764 6.607566 44 H 7.963894 5.981786 6.604987 4.685674 3.126034 45 H 4.432968 8.691968 12.632994 6.992755 8.047770 46 H 4.894651 7.403092 10.085795 3.900434 6.063360 47 H 6.784592 10.851978 14.493274 8.464247 9.762392 48 H 7.113973 9.871687 12.354611 6.178095 8.226046 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029598 2.255001 0.000000 9 N 7.611176 10.902694 12.985837 0.000000 10 C 3.205335 2.970248 4.412356 10.351133 0.000000 11 C 2.485347 4.469582 5.834881 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410780 1.547609 13 C 4.643622 3.297737 4.153445 11.780604 1.531774 14 C 2.987988 5.397708 6.898512 10.049437 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078383 4.235188 12.891534 2.562597 17 C 5.449508 3.635228 4.542418 12.150153 2.549900 18 C 1.380016 6.078980 7.825434 6.863330 4.397177 19 C 6.835044 4.972001 4.698908 14.184703 3.855128 20 C 6.786622 4.604020 4.979356 13.503170 3.841003 21 C 6.079027 2.198654 1.320684 12.456337 3.526879 22 C 2.314560 6.480226 7.924107 7.766403 4.755467 23 C 7.359869 5.167327 5.032504 14.436649 4.321898 24 C 2.458056 6.843447 8.752890 5.388561 5.513379 25 C 6.515968 1.322263 1.354851 12.049977 4.072484 26 C 3.737740 8.043850 9.864832 4.831551 6.804801 27 C 2.835346 6.651586 8.744751 4.834892 5.564809 28 C 4.874566 8.926796 10.836636 3.508616 7.905927 29 C 4.219616 7.691466 9.824785 3.511104 6.863625 30 C 5.067176 8.769303 10.818395 2.596150 7.931470 31 C 6.471570 9.924006 11.998213 1.157623 9.260209 32 H 3.327837 4.937879 5.917104 10.937141 2.141791 33 H 3.002261 2.717935 4.206456 9.429680 2.157013 34 H 3.964619 3.301471 3.915742 11.013563 2.200144 35 H 2.736641 5.324762 7.090371 9.246024 2.805020 36 H 4.026037 5.483469 6.792501 11.004284 2.764260 37 H 3.218076 6.405812 7.851954 10.085259 3.493645 38 H 3.784055 2.055597 4.157048 9.697108 1.936054 39 H 5.210008 3.597028 4.929376 11.436022 2.718803 40 H 7.577495 5.771733 5.173989 15.033769 4.716347 41 H 7.525436 5.224020 5.630714 13.908291 4.716928 42 H 6.375716 3.225888 2.152638 13.013032 3.915702 43 H 3.356719 7.309257 8.648354 7.730724 5.766029 44 H 7.252702 2.101676 2.149233 12.298739 4.911053 45 H 4.091024 8.444831 10.107089 5.636526 7.095207 46 H 2.457839 5.881238 8.038435 5.657044 4.774004 47 H 5.840958 9.887244 11.734351 3.484614 8.890317 48 H 4.855246 7.832889 10.030402 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865564 4.488807 17 C 3.540496 3.665214 1.395353 3.578473 4.884586 18 C 3.669232 4.397535 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878713 5.823145 20 C 4.715153 4.820695 2.436212 4.643479 6.139192 21 C 4.798987 2.529501 3.432444 6.006832 5.383483 22 C 3.914182 4.486466 6.153448 4.777197 2.434962 23 C 5.054976 5.078531 2.790128 5.177277 6.507902 24 C 4.935173 5.536404 7.009762 5.305166 3.583005 25 C 5.598200 3.471374 4.013397 6.513568 6.174338 26 C 6.157034 6.686686 8.308601 6.563301 4.720354 27 C 5.212391 5.775208 7.007563 5.349928 4.119445 28 C 7.349310 7.819764 9.410528 7.634253 5.969769 29 C 6.575059 7.053787 8.279944 6.615464 5.505195 30 C 7.528947 7.979816 9.398254 7.657092 6.297704 31 C 8.912520 9.315692 10.705813 8.968461 7.718096 32 H 1.095536 2.816882 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632275 34 H 2.720489 1.090097 2.898701 4.205174 3.013707 35 H 2.156734 4.157006 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754804 3.745021 39 H 3.719525 3.919079 2.131040 3.554161 4.901274 40 H 5.164354 5.043937 3.425743 5.676774 6.473865 41 H 5.594659 5.741793 3.423487 5.334124 6.994421 42 H 4.941538 2.862908 3.749451 6.235347 5.514704 43 H 4.949763 5.344544 7.149275 5.826938 3.494838 44 H 6.458262 4.454275 4.801492 7.240109 7.034434 45 H 6.335087 6.866046 8.578386 6.859844 4.841218 46 H 4.560333 5.158810 6.151008 4.602033 3.712582 47 H 8.289511 8.732518 10.400809 8.605174 6.867504 48 H 7.044919 7.487027 8.529246 6.954244 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394155 4.197557 6.839899 4.125319 4.818350 22 C 6.637260 7.242007 1.368108 7.991675 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742088 1.474970 9.246086 9.113562 25 C 4.527229 4.172303 7.361975 5.128008 4.806479 26 C 9.113406 9.103344 2.508847 10.476020 10.470327 27 C 8.079068 7.506721 2.481873 9.378412 8.881032 28 C 10.306387 10.094895 3.779219 11.661057 11.474069 29 C 9.400937 8.676619 3.761310 10.682300 10.038914 30 C 10.435763 9.905004 4.267204 11.755367 11.279619 31 C 11.788897 11.129900 5.705714 13.093353 12.493636 32 H 2.764007 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472362 3.626690 5.449166 5.724480 34 H 2.942638 4.214238 4.642649 4.232651 5.214964 35 H 4.577622 3.786322 4.055878 5.598617 4.952846 36 H 3.417943 2.943275 5.331434 4.193474 3.797784 37 H 4.595756 4.579261 4.296011 5.552196 5.533388 38 H 3.969433 2.874382 4.901449 5.023339 4.187873 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323636 4.699984 7.061408 3.989007 5.211844 43 H 7.551031 8.276480 2.211949 8.896376 9.535873 44 H 5.402229 4.693548 8.106450 5.875232 5.211902 45 H 9.239822 9.497023 2.735936 10.604707 10.837896 46 H 7.305302 6.537647 2.666694 8.560533 7.901784 47 H 11.245064 11.129998 4.657203 12.608261 12.507580 48 H 9.738725 8.758992 4.631821 10.965084 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763836 8.815016 0.000000 24 C 7.894107 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228537 8.128341 0.000000 26 C 8.980122 3.028772 11.066725 1.400548 9.295084 27 C 8.047146 3.765217 9.704329 1.400289 7.931194 28 C 10.048183 4.410189 12.167559 2.421230 10.159201 29 C 9.221518 4.947470 10.938257 2.420434 8.923980 30 C 10.157355 5.207353 12.109941 2.792413 9.990685 31 C 11.415372 6.621860 13.386672 4.230940 11.103767 32 H 4.775935 4.234028 4.824290 5.696455 5.927204 33 H 3.249917 3.800402 6.104907 4.647126 3.886485 34 H 2.646206 4.410908 5.194181 5.927471 4.133393 35 H 6.317099 4.857266 5.723632 4.842776 6.503506 36 H 5.993535 5.800002 4.322660 6.365258 6.457582 37 H 6.880156 4.686022 5.939095 5.334313 7.534548 38 H 3.771892 5.611245 5.075620 5.596461 3.255604 39 H 4.695334 7.212741 3.374477 7.350502 4.263922 40 H 4.572068 8.505811 2.162048 9.972982 5.820629 41 H 5.659566 9.383926 2.139944 9.782489 5.328578 42 H 1.081186 6.830495 4.884067 8.231105 3.149098 43 H 7.528477 1.079716 9.783718 2.942529 8.467950 44 H 3.131976 8.537501 5.763327 8.743891 1.080287 45 H 9.133806 2.734614 11.312910 2.160692 9.671335 46 H 7.397611 4.023474 8.789961 2.144554 7.166125 47 H 10.926246 5.077214 13.163930 3.406425 11.098908 48 H 9.545826 5.889416 11.089651 3.405707 9.021128 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755061 4.909006 6.846538 6.150379 7.016361 34 H 6.962554 6.385376 8.189927 7.704151 8.516611 35 H 6.162563 4.636099 7.099722 5.818021 6.952362 36 H 7.643247 6.328620 8.696046 7.561440 8.660590 37 H 6.466077 5.532109 7.557651 6.772062 7.691284 38 H 6.936985 5.226518 7.792179 6.311380 7.520284 39 H 8.741370 6.936244 9.624969 8.014146 9.302235 40 H 11.144693 10.212322 12.378218 11.543044 12.560933 41 H 11.163372 9.420711 12.093970 10.500030 11.792791 42 H 9.247466 8.547085 10.396204 9.777050 10.636741 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916596 8.402498 10.679093 9.285018 10.390063 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339935 3.341165 0.000000 34 H 9.893804 2.573861 1.783483 0.000000 35 H 8.200741 3.061796 4.238094 4.687727 0.000000 36 H 9.943484 2.509400 4.736686 4.532746 1.778523 37 H 9.003750 2.491902 4.900988 4.835081 1.775137 38 H 8.697811 4.037876 2.548373 3.499531 3.434281 39 H 10.458428 4.277052 4.511722 4.671528 3.439443 40 H 13.925416 4.518387 6.127529 4.698697 6.488551 41 H 12.943042 5.762697 6.580689 6.223675 5.501805 42 H 11.942064 4.683700 3.643016 2.539145 6.703812 43 H 6.625249 5.171891 4.617355 5.172907 5.919776 44 H 11.413955 6.866885 4.775142 5.184956 7.118375 45 H 4.588771 6.832746 5.972488 6.974427 6.619817 46 H 4.605526 5.574610 4.396616 5.879927 3.792279 47 H 2.671226 8.955804 7.747495 9.034575 8.115537 48 H 2.672554 8.056062 6.631189 8.241831 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791467 0.000000 39 H 3.052550 4.605693 2.415215 0.000000 40 H 5.022563 6.229370 5.996731 4.954909 0.000000 41 H 4.444072 6.216193 4.751085 2.506493 4.295010 42 H 6.219104 6.998017 4.581575 5.354619 4.198475 43 H 6.846023 5.664852 6.588522 8.267684 9.343643 44 H 7.141370 8.294924 3.774561 4.628920 6.596025 45 H 7.947506 6.666709 7.464452 9.246997 11.185461 46 H 5.505015 4.936358 4.299014 5.911034 9.446107 47 H 9.679179 8.465175 8.829145 10.685877 13.288416 48 H 7.813024 7.194272 6.398719 7.991243 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138542 0.000000 43 H 10.425419 7.478791 0.000000 44 H 5.536334 4.164860 9.324055 0.000000 45 H 11.601785 9.278608 2.277362 10.372170 0.000000 46 H 8.396532 7.964887 4.766840 7.606860 4.292403 47 H 13.148092 11.227623 4.714402 11.628753 2.464818 48 H 10.444476 10.192813 6.321581 9.266676 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959079377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000087 -0.000002900 -0.000001636 2 9 -0.000000059 -0.000002268 -0.000001059 3 9 0.000000139 0.000001149 -0.000001379 4 8 0.000000025 0.000001317 0.000000405 5 7 -0.000000222 -0.000000981 0.000002284 6 7 -0.000000002 -0.000000222 -0.000000957 7 7 -0.000000222 0.000000196 0.000003172 8 7 -0.000000328 -0.000001157 0.000003879 9 7 0.000000006 0.000002538 0.000001542 10 6 0.000000041 0.000000002 -0.000000167 11 6 0.000000104 -0.000000404 -0.000001709 12 6 -0.000000089 -0.000001251 0.000001017 13 6 0.000000027 0.000000326 -0.000000550 14 6 0.000000218 0.000000975 -0.000002788 15 6 0.000000106 -0.000001014 -0.000001445 16 6 0.000000056 -0.000000832 -0.000000936 17 6 0.000000105 0.000001817 -0.000000355 18 6 -0.000000046 -0.000001022 -0.000000846 19 6 0.000000009 -0.000000595 -0.000001261 20 6 0.000000147 0.000002092 -0.000000652 21 6 -0.000000200 -0.000001940 0.000002721 22 6 -0.000000037 -0.000002648 -0.000001076 23 6 0.000000125 0.000000913 -0.000001075 24 6 0.000000032 -0.000000296 -0.000000305 25 6 -0.000000202 0.000000144 0.000004117 26 6 0.000000022 -0.000001066 -0.000000383 27 6 0.000000058 0.000001259 0.000000156 28 6 -0.000000050 -0.000000346 0.000000052 29 6 0.000000115 0.000001974 0.000000737 30 6 0.000000049 0.000001193 0.000000619 31 6 -0.000000062 0.000001942 0.000001178 32 1 0.000000084 -0.000001318 -0.000002233 33 1 -0.000000152 -0.000001306 0.000001410 34 1 -0.000000153 -0.000002422 0.000000498 35 1 0.000000226 0.000001884 -0.000002248 36 1 0.000000257 0.000001420 -0.000002997 37 1 0.000000272 0.000000653 -0.000003871 38 1 -0.000000023 0.000001444 0.000001490 39 1 0.000000132 0.000002715 -0.000000012 40 1 0.000000029 -0.000001530 -0.000001575 41 1 0.000000189 0.000003236 -0.000000533 42 1 -0.000000300 -0.000002925 0.000002197 43 1 -0.000000086 -0.000003507 -0.000001021 44 1 -0.000000269 0.000000992 0.000004958 45 1 -0.000000056 -0.000002259 -0.000000785 46 1 0.000000064 0.000001828 0.000000235 47 1 -0.000000059 -0.000000953 0.000000074 48 1 0.000000069 0.000003154 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001449 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 0.000000038 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= -5.14D-11 DEPred=-1.96D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.88486676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135049D-03 Skip linear search -- no minimum in search direction. 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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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=-7.987683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575261 2.611121 2 9 0 -3.549020 -0.892827 1.752686 3 9 0 -6.948398 -0.977039 -1.461339 4 8 0 -0.786720 0.285435 -1.240521 5 7 0 -2.176583 2.001767 0.771959 6 7 0 1.562169 -1.048760 0.241948 7 7 0 -1.970192 2.735670 -0.340496 8 7 0 -3.793277 3.474995 0.761679 9 7 0 8.674544 0.822527 -1.718260 10 6 0 -1.503633 -0.190084 -0.129140 11 6 0 -0.871354 -1.552354 0.278038 12 6 0 -1.367123 0.826955 1.029347 13 6 0 -2.977646 -0.400923 -0.488531 14 6 0 -0.777680 -2.496304 -0.923292 15 6 0 0.491063 -1.368084 0.895015 16 6 0 -3.933644 -0.747350 0.463657 17 6 0 -3.427250 -0.257161 -1.801619 18 6 0 2.658348 -0.942784 1.073577 19 6 0 -5.271761 -0.946252 0.173242 20 6 0 -4.761799 -0.448904 -2.146731 21 6 0 -3.273833 2.445869 1.406105 22 6 0 2.401170 -1.189148 2.394518 23 6 0 -5.660464 -0.789928 -1.148818 24 6 0 3.961483 -0.574992 0.488681 25 6 0 -2.963043 3.608047 -0.300692 26 6 0 5.147303 -0.667935 1.228090 27 6 0 4.015775 -0.122102 -0.835235 28 6 0 6.361376 -0.307462 0.665595 29 6 0 5.226183 0.239293 -1.407626 30 6 0 6.402989 0.149081 -0.656892 31 6 0 7.661391 0.522221 -1.245579 32 1 0 -1.530171 -1.985188 1.038836 33 1 0 -0.318863 1.128064 1.100295 34 1 0 -1.690840 0.404722 1.980788 35 1 0 -0.106672 -2.071760 -1.670546 36 1 0 -1.762967 -2.646165 -1.370729 37 1 0 -0.385885 -3.465407 -0.607109 38 1 0 -1.007176 1.226953 -1.351367 39 1 0 -2.700780 0.003011 -2.562541 40 1 0 -5.980665 -1.210168 0.947683 41 1 0 -5.109324 -0.338286 -3.166645 42 1 0 -3.641043 1.995439 2.317825 43 1 0 3.078629 -1.157015 3.234639 44 1 0 -3.084653 4.365027 -1.061752 45 1 0 5.127637 -1.037480 2.247879 46 1 0 3.095197 -0.057244 -1.403566 47 1 0 7.278753 -0.382270 1.238556 48 1 0 5.267621 0.592374 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723051 4.678975 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969735 3.350236 6.052365 2.987907 0.000000 6 N 2.561670 5.332064 8.679636 3.081408 4.854368 7 N 5.886805 4.476617 6.310549 2.866060 1.348617 8 N 7.035492 4.485491 5.892131 4.818867 2.187283 9 N 9.349405 12.822068 15.728342 9.488531 11.195479 10 C 3.804279 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347194 2.385509 3.818292 12 C 3.566911 2.870809 6.372483 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172808 6.377729 2.799783 5.006340 15 C 1.746748 4.157372 7.813507 2.987870 4.299694 16 C 5.211785 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244606 9.935619 4.328056 5.669030 19 C 6.519923 2.337805 2.341775 4.861211 4.316180 20 C 7.362225 4.107718 2.351574 4.142671 4.605201 21 C 5.809639 3.367898 5.782816 4.225853 1.342881 22 C 1.716806 5.992038 10.115683 5.054755 5.811235 23 C 7.466654 3.589917 1.338451 4.991813 4.860079 24 C 3.983416 7.622755 11.090073 5.126003 6.663016 25 C 7.005416 4.981726 6.184914 4.081594 2.085483 26 C 4.705203 8.715034 12.394941 6.497352 7.808628 27 C 4.970295 8.032278 11.015263 4.836766 6.740860 28 C 6.079880 9.987010 13.495267 7.421595 8.845371 29 C 6.288639 9.395396 12.235308 6.015402 7.915671 30 C 6.759822 10.292431 13.422921 7.214647 8.892868 31 C 8.194242 11.690392 14.688099 8.451430 10.151120 32 H 2.793713 2.403869 6.051811 3.302107 4.047823 33 H 3.273667 3.865686 7.412432 2.531468 2.079010 34 H 3.199758 2.277828 6.434237 3.347908 2.061010 35 H 4.393194 4.995815 6.931911 2.490734 5.181117 36 H 4.824829 4.002487 5.448200 3.092619 5.134731 37 H 3.899070 4.710862 7.070237 3.825009 5.915945 38 H 5.158956 4.537575 6.337806 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922843 40 H 6.935439 2.581014 2.606577 5.831135 4.981812 41 H 8.315991 5.190556 2.588100 4.773247 5.439615 42 H 5.661337 2.944474 5.835777 4.871662 2.129410 43 H 2.453882 6.796449 11.073656 6.086759 6.607567 44 H 7.963892 5.981783 6.604987 4.685673 3.126034 45 H 4.432968 8.691981 12.632995 6.992757 8.047794 46 H 4.894650 7.403090 10.085789 3.900422 6.063340 47 H 6.784592 10.851990 14.493274 8.464249 9.762414 48 H 7.113972 9.871686 12.354605 6.178088 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611176 10.902695 12.985848 0.000000 10 C 3.205335 2.970250 4.412350 10.351134 0.000000 11 C 2.485347 4.469584 5.834877 10.037402 1.556069 12 C 3.566379 2.425563 3.601387 10.410785 1.547610 13 C 4.643621 3.297741 4.153436 11.780603 1.531774 14 C 2.987986 5.397711 6.898505 10.049435 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508536 4.078386 4.235176 12.891535 2.562598 17 C 5.449505 3.635236 4.542408 12.150148 2.549900 18 C 1.380016 6.078981 7.825440 6.863329 4.397178 19 C 6.835045 4.972005 4.698894 14.184703 3.855128 20 C 6.786618 4.604027 4.979344 13.503164 3.841003 21 C 6.079031 2.198654 1.320684 12.456349 3.526874 22 C 2.314560 6.480224 7.924113 7.766402 4.755467 23 C 7.359868 5.167333 5.032490 14.436645 4.321898 24 C 2.458056 6.843448 8.752898 5.388561 5.513379 25 C 6.515970 1.322263 1.354852 12.049982 4.072482 26 C 3.737738 8.043863 9.864856 4.831551 6.804805 27 C 2.835349 6.651574 8.744744 4.834892 5.564806 28 C 4.874565 8.926807 10.836659 3.508616 7.905931 29 C 4.219617 7.691455 9.824781 3.511104 6.863623 30 C 5.067176 8.769305 10.818405 2.596150 7.931470 31 C 6.471570 9.924007 11.998224 1.157623 9.260209 32 H 3.327837 4.937881 5.917099 10.937141 2.141791 33 H 3.002267 2.717933 4.206459 9.429686 2.157013 34 H 3.964624 3.301471 3.915743 11.013569 2.200144 35 H 2.736639 5.324765 7.090365 9.246022 2.805020 36 H 4.026036 5.483473 6.792491 11.004283 2.764260 37 H 3.218073 6.405815 7.851948 10.085257 3.493645 38 H 3.784053 2.055599 4.157044 9.697107 1.936054 39 H 5.210002 3.597037 4.929368 11.436014 2.718803 40 H 7.577498 5.771736 5.173975 15.033771 4.716348 41 H 7.525431 5.224029 5.630704 13.908283 4.716928 42 H 6.375721 3.225888 2.152638 13.013047 3.915695 43 H 3.356720 7.309253 8.648360 7.730722 5.766029 44 H 7.252702 2.101675 2.149234 12.298741 4.911052 45 H 4.091020 8.444852 10.107123 5.636526 7.095213 46 H 2.457843 5.881212 8.038412 5.657044 4.773996 47 H 5.840956 9.887262 11.734384 3.484613 8.890323 48 H 4.855249 7.832870 10.030387 3.488474 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171767 3.063572 1.393057 3.865563 4.488810 17 C 3.540495 3.665215 1.395353 3.578469 4.884584 18 C 3.669231 4.397539 5.873519 4.266989 2.215827 19 C 4.443189 4.373029 2.449141 4.878711 5.823147 20 C 4.715152 4.820696 2.436212 4.643474 6.139191 21 C 4.798983 2.529501 3.432434 6.006825 5.383484 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177274 6.507903 24 C 4.935173 5.536409 7.009762 5.305165 3.583005 25 C 5.598199 3.471374 4.013395 6.513566 6.174338 26 C 6.157032 6.686699 8.308603 6.563292 4.720352 27 C 5.212393 5.775203 7.007560 5.349935 4.119446 28 C 7.349309 7.819777 9.410530 7.634245 5.969768 29 C 6.575061 7.053784 8.279941 6.615470 5.505196 30 C 7.528947 7.979822 9.398253 7.657090 6.297704 31 C 8.912520 9.315697 10.705813 8.968460 7.718096 32 H 1.095536 2.816881 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176297 2.632276 34 H 2.720490 1.090097 2.898702 4.205175 3.013710 35 H 2.156734 4.157007 3.525811 1.090357 2.726637 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754805 3.745019 39 H 3.719522 3.919080 2.131040 3.554156 4.901271 40 H 5.164356 5.043938 3.425743 5.676773 6.473869 41 H 5.594657 5.741794 3.423487 5.334118 6.994419 42 H 4.941532 2.862907 3.749438 6.235338 5.514705 43 H 4.949763 5.344545 7.149276 5.826938 3.494838 44 H 6.458261 4.454274 4.801491 7.240108 7.034433 45 H 6.335083 6.866065 8.578389 6.859829 4.841215 46 H 4.560337 5.158796 6.151002 4.602048 3.712585 47 H 8.289508 8.732535 10.400813 8.605163 6.867503 48 H 7.044922 7.487019 8.529241 6.954254 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765452 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394143 4.197548 6.839906 4.125307 4.818340 22 C 6.637265 7.242006 1.368108 7.991680 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742084 1.474970 9.246088 9.113558 25 C 4.527226 4.172302 7.361978 5.128005 4.806478 26 C 9.113412 9.103342 2.508847 10.476024 10.470325 27 C 8.079067 7.506715 2.481873 9.378411 8.881026 28 C 10.306392 10.094893 3.779219 11.661061 11.474066 29 C 9.400936 8.676613 3.761310 10.682298 10.038908 30 C 10.435765 9.905000 4.267204 11.755368 11.279614 31 C 11.788899 11.129896 5.705713 13.093353 12.493630 32 H 2.764011 3.827946 4.316423 3.978459 4.790764 33 H 4.121787 4.472362 3.626694 5.449166 5.724481 34 H 2.942639 4.214239 4.642655 4.232653 5.214966 35 H 4.577620 3.786316 4.055877 5.598613 4.952840 36 H 3.417940 2.943271 5.331432 4.193470 3.797779 37 H 4.595755 4.579257 4.296008 5.552196 5.533385 38 H 3.969433 2.874383 4.901447 5.023339 4.187874 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323619 4.699972 7.061418 3.988988 5.211829 43 H 7.551036 8.276479 2.211949 8.896381 9.535873 44 H 5.402227 4.693549 8.106451 5.875231 5.211903 45 H 9.239829 9.497022 2.735935 10.604713 10.837895 46 H 7.305297 6.537639 2.666693 8.560528 7.901776 47 H 11.245070 11.129997 4.657203 12.608267 12.507578 48 H 9.738722 8.758985 4.631820 10.965081 10.087362 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763824 8.815019 0.000000 24 C 7.894117 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228535 8.128345 0.000000 26 C 8.980145 3.028773 11.066726 1.400548 9.295102 27 C 8.047141 3.765215 9.704326 1.400289 7.931183 28 C 10.048206 4.410190 12.167559 2.421230 10.159218 29 C 9.221515 4.947468 10.938252 2.420434 8.923970 30 C 10.157366 5.207352 12.109939 2.792412 9.990690 31 C 11.415384 6.621859 13.386669 4.230939 11.103771 32 H 4.775930 4.234029 4.824292 5.696455 5.927203 33 H 3.249920 3.800403 6.104908 4.647132 3.886486 34 H 2.646206 4.410912 5.194183 5.927477 4.133393 35 H 6.317093 4.857265 5.723627 4.842774 6.503504 36 H 5.993525 5.800002 4.322655 6.365257 6.457580 37 H 6.880150 4.686021 5.939093 5.334310 7.534546 38 H 3.771889 5.611241 5.075620 5.596459 3.255602 39 H 4.695328 7.212737 3.374476 7.350497 4.263922 40 H 4.572056 8.505818 2.162047 9.972986 5.820625 41 H 5.659557 9.383924 2.139944 9.782484 5.328579 42 H 1.081186 6.830506 4.884050 8.231117 3.149098 43 H 7.528485 1.079716 9.783721 2.942528 8.467950 44 H 3.131976 8.537501 5.763328 8.743893 1.080287 45 H 9.133839 2.734617 11.312911 2.160692 9.671362 46 H 7.397592 4.023471 8.789955 2.144554 7.166098 47 H 10.926277 5.077216 13.163931 3.406425 11.098933 48 H 9.545815 5.889413 11.089646 3.405707 9.021108 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143351 8.076546 7.522088 8.388422 33 H 5.755078 4.909000 6.846553 6.150376 7.016367 34 H 6.962568 6.385373 8.189940 7.704150 8.516618 35 H 6.162554 4.636106 7.099714 5.818027 6.952360 36 H 7.643238 6.328626 8.696039 7.561445 8.660589 37 H 6.466064 5.532119 7.557640 6.772070 7.691281 38 H 6.936989 5.226508 7.792183 6.311371 7.520282 39 H 8.741366 6.936235 9.624964 8.014138 9.302228 40 H 11.144700 10.212322 12.378224 11.543044 12.560936 41 H 11.163368 9.420703 12.093964 10.500022 11.792783 42 H 9.247492 8.547083 10.396230 9.777051 10.636754 43 H 2.923158 4.302693 4.254193 5.302102 5.282165 44 H 9.916612 8.402483 10.679108 9.285005 10.390066 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339942 3.341164 0.000000 34 H 9.893810 2.573861 1.783483 0.000000 35 H 8.200739 3.061796 4.238096 4.687728 0.000000 36 H 9.943483 2.509400 4.736687 4.532746 1.778523 37 H 9.003747 2.491902 4.900989 4.835082 1.775137 38 H 8.697810 4.037876 2.548373 3.499531 3.434281 39 H 10.458421 4.277052 4.511723 4.671529 3.439437 40 H 13.925418 4.518391 6.127530 4.698699 6.488549 41 H 12.943034 5.762698 6.580689 6.223677 5.501797 42 H 11.942078 4.683693 3.643020 2.539146 6.703804 43 H 6.625247 5.171892 4.617354 5.172911 5.919776 44 H 11.413957 6.866885 4.775141 5.184957 7.118373 45 H 4.588771 6.832741 5.972512 6.974448 6.619802 46 H 4.605526 5.574614 4.396599 5.879916 3.792296 47 H 2.671225 8.955802 7.747516 9.034593 8.115525 48 H 2.672553 8.056065 6.631180 8.241825 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791467 0.000000 39 H 3.052547 4.605689 2.415217 0.000000 40 H 5.022560 6.229370 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219091 6.998008 4.581571 5.354609 4.198456 43 H 6.846024 5.664853 6.588517 8.267680 9.343651 44 H 7.141369 8.294923 3.774560 4.628922 6.596023 45 H 7.947491 6.666687 7.464460 9.246993 11.185469 46 H 5.505029 4.936379 4.298994 5.911024 9.446104 47 H 9.679168 8.465157 8.829152 10.685873 13.288424 48 H 7.813034 7.194287 6.398706 7.991234 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138528 0.000000 43 H 10.425418 7.478803 0.000000 44 H 5.536336 4.164860 9.324053 0.000000 45 H 11.601781 9.278644 2.277371 10.372196 0.000000 46 H 8.396523 7.964871 4.766835 7.606830 4.292403 47 H 13.148087 11.227656 4.714406 11.628777 2.464819 48 H 10.444467 10.192805 6.321576 9.266653 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960113072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000142 -0.000002980 -0.000001624 2 9 0.000000009 -0.000002311 -0.000001047 3 9 0.000000133 0.000001162 -0.000001375 4 8 0.000000041 0.000001332 0.000000340 5 7 -0.000000425 -0.000001382 0.000002160 6 7 0.000000073 -0.000000133 -0.000000819 7 7 -0.000000022 0.000000166 0.000002952 8 7 -0.000000017 -0.000001058 0.000003922 9 7 -0.000000035 0.000002495 0.000001577 10 6 0.000000086 0.000000054 -0.000000091 11 6 0.000000051 -0.000000340 -0.000001714 12 6 0.000000034 -0.000001355 0.000000967 13 6 0.000000028 0.000000355 -0.000000456 14 6 0.000000173 0.000000937 -0.000002786 15 6 0.000000212 -0.000000992 -0.000001463 16 6 0.000000035 -0.000000786 -0.000000861 17 6 0.000000022 0.000001792 -0.000000551 18 6 -0.000000083 -0.000001049 -0.000000853 19 6 -0.000000110 -0.000000608 -0.000001409 20 6 0.000000126 0.000002105 -0.000000649 21 6 -0.000000255 -0.000001593 0.000002675 22 6 0.000000030 -0.000002634 -0.000001152 23 6 0.000000209 0.000000900 -0.000000965 24 6 0.000000017 -0.000000320 -0.000000279 25 6 -0.000000561 0.000000019 0.000004373 26 6 -0.000000008 -0.000000989 -0.000000417 27 6 0.000000004 0.000001196 0.000000156 28 6 -0.000000209 -0.000000396 0.000000336 29 6 -0.000000071 0.000001882 0.000000660 30 6 0.000000002 0.000001165 0.000000606 31 6 0.000000264 0.000002113 0.000001001 32 1 0.000000025 -0.000001318 -0.000002171 33 1 -0.000000093 -0.000001270 0.000001419 34 1 -0.000000209 -0.000002430 0.000000530 35 1 0.000000260 0.000001911 -0.000002269 36 1 0.000000251 0.000001404 -0.000002999 37 1 0.000000278 0.000000655 -0.000003871 38 1 -0.000000034 0.000001516 0.000001500 39 1 0.000000163 0.000002747 -0.000000001 40 1 0.000000075 -0.000001530 -0.000001551 41 1 0.000000202 0.000003252 -0.000000536 42 1 -0.000000313 -0.000002914 0.000002189 43 1 -0.000000093 -0.000003509 -0.000001043 44 1 -0.000000266 0.000000938 0.000004985 45 1 -0.000000044 -0.000002199 -0.000000740 46 1 0.000000109 0.000001768 0.000000199 47 1 -0.000000004 -0.000000890 0.000000137 48 1 0.000000083 0.000003124 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001449 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 0.000000082 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= 6.18D-11 DEPred=-7.99D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.35940373D-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= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00001 0.00001 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79971 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00002 0.00002 3.02914 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05204 0.00000 0.00000 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0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00001 -0.00001 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 0.00000 -0.00006 -0.00006 -2.95251 D90 0.18957 -0.00000 0.00000 -0.00006 -0.00006 0.18952 D91 0.19922 -0.00000 0.00000 -0.00006 -0.00006 0.19916 D92 -2.94194 -0.00000 0.00000 -0.00006 -0.00006 -2.94200 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00001 -0.00001 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000036 0.000004 NO Predicted change in Energy=-5.015135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575293 2.611104 2 9 0 -3.549010 -0.892834 1.752683 3 9 0 -6.948410 -0.977033 -1.461318 4 8 0 -0.786728 0.285429 -1.240539 5 7 0 -2.176573 2.001759 0.771953 6 7 0 1.562166 -1.048762 0.241940 7 7 0 -1.970197 2.735658 -0.340508 8 7 0 -3.793231 3.475028 0.761721 9 7 0 8.674544 0.822544 -1.718239 10 6 0 -1.503635 -0.190091 -0.129155 11 6 0 -0.871357 -1.552363 0.278017 12 6 0 -1.367116 0.826945 1.029333 13 6 0 -2.977651 -0.400926 -0.488537 14 6 0 -0.777681 -2.496307 -0.923316 15 6 0 0.491058 -1.368097 0.894999 16 6 0 -3.933643 -0.747352 0.463658 17 6 0 -3.427264 -0.257160 -1.801622 18 6 0 2.658342 -0.942791 1.073573 19 6 0 -5.271762 -0.946252 0.173251 20 6 0 -4.761815 -0.448901 -2.146724 21 6 0 -3.273793 2.445890 1.406133 22 6 0 2.401161 -1.189173 2.394510 23 6 0 -5.660474 -0.789925 -1.148805 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963027 3.608058 -0.300675 26 6 0 5.147288 -0.667875 1.228115 27 6 0 4.015781 -0.122153 -0.835250 28 6 0 6.361361 -0.307398 0.665625 29 6 0 5.226190 0.239245 -1.407636 30 6 0 6.402986 0.149092 -0.656881 31 6 0 7.661389 0.522237 -1.245563 32 1 0 -1.530176 -1.985199 1.038813 33 1 0 -0.318854 1.128051 1.100277 34 1 0 -1.690830 0.404711 1.980774 35 1 0 -0.106672 -2.071759 -1.670568 36 1 0 -1.762968 -2.646166 -1.370756 37 1 0 -0.385887 -3.465411 -0.607137 38 1 0 -1.007184 1.226947 -1.351383 39 1 0 -2.700798 0.003012 -2.562547 40 1 0 -5.980660 -1.210169 0.947698 41 1 0 -5.109347 -0.338279 -3.166635 42 1 0 -3.640987 1.995470 2.317863 43 1 0 3.078617 -1.157052 3.234634 44 1 0 -3.084643 4.365039 -1.061733 45 1 0 5.127615 -1.037374 2.247920 46 1 0 3.095210 -0.057339 -1.403598 47 1 0 7.278731 -0.382160 1.238605 48 1 0 5.267635 0.592286 -2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429335 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542657 4.240034 6.293558 0.000000 5 N 4.969738 3.350237 6.052365 2.987906 0.000000 6 N 2.561670 5.332052 8.679639 3.081414 4.854355 7 N 5.886815 4.476612 6.310538 2.866056 1.348616 8 N 7.035487 4.485518 5.892190 4.818885 2.187283 9 N 9.349407 12.822055 15.728355 9.488538 11.195461 10 C 3.804282 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127210 6.347193 2.385509 3.818291 12 C 3.566915 2.870808 6.372482 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172812 6.377737 2.799780 5.006340 15 C 1.746748 4.157361 7.813504 2.987877 4.299690 16 C 5.211772 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753479 3.645576 18 C 2.536694 6.244590 9.935619 4.328065 5.669018 19 C 6.519908 2.337806 2.341775 4.861211 4.316180 20 C 7.362220 4.107718 2.351574 4.142672 4.605201 21 C 5.809633 3.367926 5.782862 4.225868 1.342880 22 C 1.716806 5.992019 10.115675 5.054767 5.811230 23 C 7.466644 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622739 11.090076 5.126011 6.662999 25 C 7.005421 4.981735 6.184935 4.081603 2.085482 26 C 4.705202 8.715009 12.394940 6.497353 7.808584 27 C 4.970298 8.032273 11.015274 4.836783 6.740872 28 C 6.079880 9.986986 13.495269 7.421595 8.845329 29 C 6.288641 9.395390 12.235321 6.015416 7.915678 30 C 6.759824 10.292416 13.422929 7.214653 8.892850 31 C 8.194244 11.690378 14.688110 8.451436 10.151101 32 H 2.793710 2.403864 6.051802 3.302107 4.047824 33 H 3.273677 3.865684 7.412432 2.531470 2.079011 34 H 3.199755 2.277824 6.434234 3.347908 2.061009 35 H 4.393193 4.995818 6.931925 2.490730 5.181114 36 H 4.824826 4.002498 5.448212 3.092612 5.134733 37 H 3.899064 4.710866 7.070245 3.825006 5.915945 38 H 5.158969 4.537574 6.337806 0.973316 2.544869 39 H 6.411978 4.488120 4.496153 2.343316 3.922842 40 H 6.935419 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773248 5.439616 42 H 5.661324 2.944518 5.835840 4.871679 2.129410 43 H 2.453881 6.796427 11.073646 6.086774 6.607565 44 H 7.963899 5.981790 6.605006 4.685681 3.126034 45 H 4.432967 8.691949 12.632992 6.992754 8.047732 46 H 4.894654 7.403095 10.085805 3.900451 6.063383 47 H 6.784591 10.851960 14.493274 8.464245 9.762357 48 H 7.113975 9.871687 12.354622 6.178106 8.226058 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902690 12.985811 0.000000 10 C 3.205333 2.970245 4.412370 10.351132 0.000000 11 C 2.485347 4.469580 5.834893 10.037403 1.556069 12 C 3.566364 2.425563 3.601388 10.410768 1.547609 13 C 4.643622 3.297731 4.153473 11.780606 1.531774 14 C 2.987992 5.397705 6.898531 10.049439 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508531 4.078377 4.235216 12.891532 2.562597 17 C 5.449512 3.635224 4.542454 12.150163 2.549900 18 C 1.380016 6.078979 7.825418 6.863331 4.397177 19 C 6.835042 4.971996 4.698944 14.184704 3.855128 20 C 6.786625 4.604015 4.979400 13.503181 3.841003 21 C 6.079016 2.198654 1.320684 12.456311 3.526891 22 C 2.314559 6.480230 7.924093 7.766405 4.755468 23 C 7.359870 5.167322 5.032547 14.436656 4.321898 24 C 2.458056 6.843443 8.752869 5.388562 5.513377 25 C 6.515963 1.322264 1.354851 12.049964 4.072490 26 C 3.737742 8.043831 9.864789 4.831551 6.804795 27 C 2.835343 6.651600 8.744753 4.834893 5.564812 28 C 4.874567 8.926777 10.836592 3.508616 7.905921 29 C 4.219613 7.691477 9.824782 3.511105 6.863627 30 C 5.067176 8.769299 10.818369 2.596150 7.931468 31 C 6.471570 9.924001 11.998186 1.157623 9.260207 32 H 3.327837 4.937877 5.917117 10.937141 2.141790 33 H 3.002248 2.717940 4.206450 9.429665 2.157013 34 H 3.964607 3.301471 3.915741 11.013549 2.200143 35 H 2.736646 5.324757 7.090387 9.246027 2.805020 36 H 4.026041 5.483465 6.792529 11.004287 2.764260 37 H 3.218080 6.405809 7.851972 10.085262 3.493645 38 H 3.784057 2.055595 4.157058 9.697111 1.936053 39 H 5.210014 3.597025 4.929408 11.436035 2.718803 40 H 7.577491 5.771727 5.174022 15.033767 4.716347 41 H 7.525441 5.224017 5.630760 13.908307 4.716928 42 H 6.375704 3.225888 2.152638 13.013000 3.915717 43 H 3.356719 7.309265 8.648339 7.730727 5.766031 44 H 7.252699 2.101676 2.149233 12.298729 4.911059 45 H 4.091029 8.444801 10.107030 5.636525 7.095199 46 H 2.457832 5.881270 8.038460 5.657045 4.774013 47 H 5.840960 9.887216 11.734294 3.484614 8.890309 48 H 4.855242 7.832912 10.030414 3.488477 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171765 3.063570 1.393056 3.865570 4.488804 17 C 3.540495 3.665215 1.395354 3.578475 4.884587 18 C 3.669232 4.397526 5.873519 4.266993 2.215828 19 C 4.443187 4.373028 2.449141 4.878719 5.823141 20 C 4.715152 4.820696 2.436212 4.643482 6.139192 21 C 4.798997 2.529502 3.432468 6.006848 5.383480 22 C 3.914182 4.486462 6.153447 4.777197 2.434962 23 C 5.054975 5.078531 2.790128 5.177282 6.507900 24 C 4.935173 5.536392 7.009762 5.305170 3.583005 25 C 5.598206 3.471375 4.013410 6.513577 6.174339 26 C 6.157037 6.686663 8.308598 6.563314 4.720355 27 C 5.212388 5.775209 7.007568 5.349920 4.119443 28 C 7.349313 7.819742 9.410525 7.634264 5.969770 29 C 6.575057 7.053785 8.279949 6.615457 5.505193 30 C 7.528947 7.979804 9.398255 7.657095 6.297704 31 C 8.912520 9.315680 10.705815 8.968464 7.718096 32 H 1.095536 2.816883 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898699 4.205174 3.013701 35 H 2.156734 4.157002 3.525819 1.090357 2.726638 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745025 39 H 3.719524 3.919079 2.131040 3.554160 4.901277 40 H 5.164353 5.043936 3.425742 5.676781 6.473860 41 H 5.594657 5.741794 3.423487 5.334126 6.994422 42 H 4.941552 2.862909 3.749481 6.235369 5.514700 43 H 4.949762 5.344542 7.149273 5.826936 3.494838 44 H 6.458267 4.454276 4.801503 7.240118 7.034436 45 H 6.335093 6.866015 8.578380 6.859866 4.841223 46 H 4.560327 5.158824 6.151018 4.602013 3.712579 47 H 8.289514 8.732490 10.400805 8.605190 6.867506 48 H 7.044915 7.487033 8.529254 6.954230 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765459 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394180 4.197586 6.839882 4.125350 4.818383 22 C 6.637253 7.242009 1.368108 7.991667 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742093 1.474970 9.246083 9.113567 25 C 4.527239 4.172322 7.361968 5.128022 4.806500 26 C 9.113398 9.103347 2.508848 10.476013 10.470330 27 C 8.079070 7.506731 2.481873 9.378415 8.881042 28 C 10.306379 10.094900 3.779219 11.661052 11.474074 29 C 9.400938 8.676629 3.761310 10.682303 10.038926 30 C 10.435761 9.905012 4.267205 11.755366 11.279627 31 C 11.788895 11.129909 5.705714 13.093353 12.493646 32 H 2.764004 3.827940 4.316423 3.978451 4.790756 33 H 4.121785 4.472364 3.626678 5.449166 5.724482 34 H 2.942635 4.214237 4.642636 4.232649 5.214963 35 H 4.577627 3.786327 4.055882 5.598624 4.952852 36 H 3.417952 2.943277 5.331436 4.193484 3.797787 37 H 4.595761 4.579262 4.296013 5.552202 5.533391 38 H 3.969432 2.874383 4.901454 5.023339 4.187874 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323672 4.700019 7.061386 3.989050 5.211885 43 H 7.551023 8.276482 2.211950 8.896366 9.535872 44 H 5.402237 4.693565 8.106447 5.875244 5.211922 45 H 9.239811 9.497025 2.735937 10.604698 10.837898 46 H 7.305308 6.537661 2.666694 8.560540 7.901797 47 H 11.245053 11.130001 4.657203 12.608253 12.507583 48 H 9.738729 8.759005 4.631821 10.965091 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811437 0.000000 23 C 4.763870 8.815012 0.000000 24 C 7.894085 2.538501 9.762659 0.000000 25 C 2.088158 7.684527 5.228556 8.128330 0.000000 26 C 8.980080 3.028770 11.066723 1.400548 9.295054 27 C 8.047144 3.765220 9.704336 1.400289 7.931205 28 C 10.048141 4.410188 12.167559 2.421230 10.159170 29 C 9.221512 4.947473 10.938264 2.420435 8.923986 30 C 10.157330 5.207355 12.109946 2.792413 9.990672 31 C 11.415346 6.621862 13.386678 4.230941 11.103752 32 H 4.775948 4.234027 4.824283 5.696454 5.927210 33 H 3.249909 3.800400 6.104908 4.647111 3.886484 34 H 2.646204 4.410899 5.194179 5.927456 4.133392 35 H 6.317111 4.857267 5.723639 4.842780 6.503514 36 H 5.993559 5.800002 4.322667 6.365262 6.457595 37 H 6.880170 4.686020 5.939099 5.334316 7.534556 38 H 3.771900 5.611253 5.075620 5.596465 3.255610 39 H 4.695359 7.212746 3.374477 7.350512 4.263940 40 H 4.572096 8.505800 2.162048 9.972976 5.820640 41 H 5.659600 9.383927 2.139944 9.782497 5.328602 42 H 1.081186 6.830473 4.884111 8.231077 3.149097 43 H 7.528461 1.079716 9.783712 2.942530 8.467948 44 H 3.131976 8.537501 5.763345 8.743884 1.080287 45 H 9.133750 2.734609 11.312906 2.160692 9.671291 46 H 7.397631 4.023479 8.789971 2.144554 7.166157 47 H 10.926192 5.077212 13.163928 3.406425 11.098866 48 H 9.545833 5.889419 11.089662 3.405707 9.021149 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808797 6.143345 8.076549 7.522084 8.388422 33 H 5.755033 4.909006 6.846511 6.150375 7.016345 34 H 6.962528 6.385373 8.189902 7.704146 8.516596 35 H 6.162577 4.636091 7.099734 5.818014 6.952365 36 H 7.643259 6.328613 8.696057 7.561434 8.660593 37 H 6.466095 5.532096 7.557667 6.772051 7.691287 38 H 6.936980 5.226532 7.792175 6.311391 7.520287 39 H 8.741377 6.936257 9.624977 8.014160 9.302246 40 H 11.144683 10.212322 12.378209 11.543045 12.560929 41 H 11.163380 9.420724 12.093979 10.500045 11.792803 42 H 9.247418 8.547078 10.396156 9.777039 10.636709 43 H 2.923151 4.302703 4.254190 5.302112 5.282170 44 H 9.916568 8.402512 10.679065 9.285029 10.390054 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339919 3.341168 0.000000 34 H 9.893789 2.573863 1.783483 0.000000 35 H 8.200745 3.061796 4.238087 4.687724 0.000000 36 H 9.943488 2.509400 4.736685 4.532749 1.778523 37 H 9.003753 2.491902 4.900985 4.835081 1.775137 38 H 8.697814 4.037876 2.548375 3.499531 3.434278 39 H 10.458440 4.277047 4.511724 4.671528 3.439447 40 H 13.925413 4.518383 6.127528 4.698694 6.488558 41 H 12.943056 5.762691 6.580691 6.223674 5.501811 42 H 11.942031 4.683718 3.643006 2.539144 6.703828 43 H 6.625252 5.171889 4.617357 5.172900 5.919777 44 H 11.413944 6.866891 4.775141 5.184956 7.118382 45 H 4.588771 6.832752 5.972452 6.974394 6.619839 46 H 4.605526 5.574604 4.396633 5.879936 3.792256 47 H 2.671226 8.955808 7.747462 9.034545 8.115554 48 H 2.672554 8.056057 6.631194 8.241832 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052547 4.605693 2.415216 0.000000 40 H 5.022574 6.229376 5.996731 4.954909 0.000000 41 H 4.444073 6.216194 4.751087 2.506494 4.295010 42 H 6.219136 6.998037 4.581584 5.354647 4.198517 43 H 6.846022 5.664849 6.588533 8.267690 9.343629 44 H 7.141381 8.294932 3.774567 4.628937 6.596035 45 H 7.947526 6.666740 7.464442 9.247003 11.185447 46 H 5.504997 4.936328 4.299041 5.911051 9.446112 47 H 9.679194 8.465197 8.829136 10.685884 13.288404 48 H 7.813011 7.194252 6.398737 7.991259 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138582 0.000000 43 H 10.425421 7.478766 0.000000 44 H 5.536357 4.164859 9.324057 0.000000 45 H 11.601791 9.278546 2.277350 10.372129 0.000000 46 H 8.396546 7.964901 4.766848 7.606897 4.292404 47 H 13.148101 11.227562 4.714398 11.628713 2.464816 48 H 10.444493 10.192814 6.321588 9.266703 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952834725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000037 -0.000002932 -0.000001688 2 9 -0.000000088 -0.000002252 -0.000001148 3 9 0.000000166 0.000001161 -0.000001350 4 8 0.000000040 0.000001353 0.000000427 5 7 0.000000155 -0.000000813 0.000002472 6 7 0.000000117 -0.000000212 -0.000001173 7 7 -0.000000366 0.000000256 0.000003290 8 7 -0.000000539 -0.000001186 0.000003812 9 7 0.000000074 0.000002677 0.000001493 10 6 -0.000000069 -0.000000027 -0.000000207 11 6 0.000000102 -0.000000476 -0.000001666 12 6 -0.000000276 -0.000001228 0.000001071 13 6 0.000000105 0.000000324 -0.000000651 14 6 0.000000257 0.000001018 -0.000002780 15 6 -0.000000156 -0.000001067 -0.000001281 16 6 -0.000000094 -0.000000872 -0.000000956 17 6 0.000000213 0.000001794 -0.000000148 18 6 -0.000000014 -0.000001057 -0.000000807 19 6 0.000000279 -0.000000575 -0.000001039 20 6 0.000000118 0.000002089 -0.000000614 21 6 -0.000000283 -0.000002116 0.000002763 22 6 -0.000000093 -0.000002585 -0.000001063 23 6 0.000000006 0.000000907 -0.000001274 24 6 -0.000000025 -0.000000256 -0.000000374 25 6 -0.000000057 0.000000230 0.000003932 26 6 -0.000000017 -0.000001119 -0.000000301 27 6 0.000000082 0.000001223 0.000000224 28 6 0.000000155 -0.000000263 -0.000000009 29 6 0.000000105 0.000002000 0.000000686 30 6 -0.000000018 0.000001244 0.000000681 31 6 -0.000000127 0.000001698 0.000001247 32 1 0.000000153 -0.000001304 -0.000002301 33 1 -0.000000210 -0.000001352 0.000001377 34 1 -0.000000081 -0.000002368 0.000000443 35 1 0.000000203 0.000001863 -0.000002240 36 1 0.000000258 0.000001452 -0.000002998 37 1 0.000000254 0.000000635 -0.000003853 38 1 -0.000000036 0.000001395 0.000001435 39 1 0.000000115 0.000002704 -0.000000031 40 1 -0.000000032 -0.000001527 -0.000001621 41 1 0.000000169 0.000003239 -0.000000553 42 1 -0.000000231 -0.000002931 0.000002261 43 1 -0.000000101 -0.000003507 -0.000001019 44 1 -0.000000239 0.000000998 0.000004924 45 1 -0.000000074 -0.000002252 -0.000000814 46 1 0.000000057 0.000001813 0.000000246 47 1 -0.000000082 -0.000000927 0.000000033 48 1 0.000000090 0.000003133 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001451 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 0.000000057 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.96D-11 DEPred=-5.02D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.17662403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Quartic linear search produced a step of -0.37979. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.521289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575281 2.611110 2 9 0 -3.549014 -0.892830 1.752684 3 9 0 -6.948405 -0.977033 -1.461327 4 8 0 -0.786725 0.285431 -1.240532 5 7 0 -2.176577 2.001762 0.771956 6 7 0 1.562167 -1.048762 0.241943 7 7 0 -1.970195 2.735662 -0.340503 8 7 0 -3.793250 3.475014 0.761705 9 7 0 8.674543 0.822539 -1.718247 10 6 0 -1.503634 -0.190088 -0.129148 11 6 0 -0.871356 -1.552360 0.278025 12 6 0 -1.367118 0.826949 1.029339 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777681 -2.496306 -0.923307 15 6 0 0.491060 -1.368093 0.895005 16 6 0 -3.933643 -0.747350 0.463657 17 6 0 -3.427258 -0.257160 -1.801621 18 6 0 2.658344 -0.942789 1.073575 19 6 0 -5.271762 -0.946250 0.173247 20 6 0 -4.761808 -0.448901 -2.146727 21 6 0 -3.273809 2.445881 1.406122 22 6 0 2.401165 -1.189164 2.394513 23 6 0 -5.660470 -0.789924 -1.148811 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963035 3.608053 -0.300681 26 6 0 5.147294 -0.667897 1.228106 27 6 0 4.015779 -0.122135 -0.835245 28 6 0 6.361366 -0.307421 0.665613 29 6 0 5.226187 0.239262 -1.407633 30 6 0 6.402987 0.149088 -0.656885 31 6 0 7.661389 0.522231 -1.245569 32 1 0 -1.530174 -1.985195 1.038822 33 1 0 -0.318857 1.128056 1.100285 34 1 0 -1.690833 0.404715 1.980780 35 1 0 -0.106672 -2.071760 -1.670559 36 1 0 -1.762967 -2.646165 -1.370746 37 1 0 -0.385887 -3.465410 -0.607127 38 1 0 -1.007181 1.226949 -1.351377 39 1 0 -2.700790 0.003011 -2.562545 40 1 0 -5.980663 -1.210166 0.947692 41 1 0 -5.109338 -0.338281 -3.166639 42 1 0 -3.641009 1.995456 2.317849 43 1 0 3.078622 -1.157039 3.234636 44 1 0 -3.084649 4.365034 -1.061740 45 1 0 5.127624 -1.037412 2.247905 46 1 0 3.095205 -0.057306 -1.403587 47 1 0 7.278739 -0.382199 1.238587 48 1 0 5.267630 0.592317 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969737 3.350235 6.052364 2.987907 0.000000 6 N 2.561670 5.332057 8.679638 3.081411 4.854360 7 N 5.886811 4.476612 6.310540 2.866058 1.348616 8 N 7.035489 4.485504 5.892163 4.818878 2.187283 9 N 9.349406 12.822060 15.728349 9.488534 11.195467 10 C 3.804280 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818291 12 C 3.566913 2.870808 6.372482 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172811 6.377734 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987874 4.299692 16 C 5.211777 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244597 9.935619 4.328061 5.669022 19 C 6.519914 2.337806 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605201 21 C 5.809635 3.367912 5.782841 4.225862 1.342880 22 C 1.716806 5.992027 10.115678 5.054762 5.811232 23 C 7.466648 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622745 11.090075 5.126007 6.663006 25 C 7.005419 4.981730 6.184924 4.081600 2.085482 26 C 4.705202 8.715019 12.394940 6.497352 7.808600 27 C 4.970297 8.032275 11.015269 4.836777 6.740868 28 C 6.079880 9.986995 13.495268 7.421595 8.845344 29 C 6.288640 9.395392 12.235316 6.015410 7.915676 30 C 6.759824 10.292421 13.422925 7.214650 8.892856 31 C 8.194243 11.690384 14.688105 8.451434 10.151108 32 H 2.793711 2.403867 6.051806 3.302107 4.047824 33 H 3.273674 3.865685 7.412432 2.531469 2.079010 34 H 3.199756 2.277825 6.434235 3.347908 2.061010 35 H 4.393193 4.995817 6.931920 2.490731 5.181116 36 H 4.824827 4.002495 5.448208 3.092614 5.134732 37 H 3.899067 4.710865 7.070242 3.825007 5.915945 38 H 5.158964 4.537574 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343315 3.922843 40 H 6.935428 2.581013 2.606578 5.831134 4.981810 41 H 8.315989 5.190557 2.588100 4.773247 5.439615 42 H 5.661329 2.944499 5.835814 4.871673 2.129410 43 H 2.453881 6.796437 11.073650 6.086768 6.607566 44 H 7.963896 5.981785 6.604994 4.685678 3.126034 45 H 4.432967 8.691961 12.632993 6.992755 8.047754 46 H 4.894652 7.403094 10.085798 3.900440 6.063368 47 H 6.784591 10.851971 14.493274 8.464246 9.762377 48 H 7.113974 9.871687 12.354615 6.178099 8.226049 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902691 12.985825 0.000000 10 C 3.205334 2.970247 4.412362 10.351132 0.000000 11 C 2.485347 4.469581 5.834886 10.037402 1.556069 12 C 3.566370 2.425563 3.601388 10.410774 1.547609 13 C 4.643622 3.297735 4.153457 11.780604 1.531774 14 C 2.987990 5.397707 6.898520 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508533 4.078379 4.235197 12.891533 2.562597 17 C 5.449509 3.635228 4.542434 12.150156 2.549900 18 C 1.380016 6.078980 7.825427 6.863330 4.397177 19 C 6.835043 4.971998 4.698920 14.184703 3.855128 20 C 6.786622 4.604019 4.979376 13.503173 3.841003 21 C 6.079022 2.198654 1.320684 12.456325 3.526884 22 C 2.314559 6.480228 7.924102 7.766404 4.755467 23 C 7.359870 5.167325 5.032521 14.436651 4.321898 24 C 2.458056 6.843446 8.752881 5.388561 5.513378 25 C 6.515966 1.322263 1.354851 12.049971 4.072487 26 C 3.737741 8.043842 9.864815 4.831551 6.804798 27 C 2.835345 6.651591 8.744751 4.834893 5.564810 28 C 4.874566 8.926788 10.836618 3.508616 7.905924 29 C 4.219615 7.691470 9.824783 3.511104 6.863626 30 C 5.067176 8.769301 10.818384 2.596150 7.931469 31 C 6.471570 9.924004 11.998202 1.157623 9.260207 32 H 3.327837 4.937879 5.917109 10.937141 2.141790 33 H 3.002255 2.717938 4.206454 9.429672 2.157013 34 H 3.964614 3.301471 3.915742 11.013556 2.200144 35 H 2.736643 5.324761 7.090378 9.246025 2.805020 36 H 4.026039 5.483467 6.792512 11.004285 2.764260 37 H 3.218078 6.405811 7.851962 10.085261 3.493645 38 H 3.784056 2.055597 4.157053 9.697109 1.936053 39 H 5.210009 3.597029 4.929392 11.436025 2.718803 40 H 7.577494 5.771729 5.174000 15.033768 4.716347 41 H 7.525437 5.224020 5.630736 13.908297 4.716928 42 H 6.375711 3.225888 2.152638 13.013018 3.915708 43 H 3.356719 7.309261 8.648348 7.730725 5.766030 44 H 7.252701 2.101676 2.149233 12.298734 4.911056 45 H 4.091025 8.444820 10.107065 5.636526 7.095204 46 H 2.457836 5.881250 8.038444 5.657044 4.774007 47 H 5.840958 9.887233 11.734328 3.484614 8.890314 48 H 4.855245 7.832897 10.030406 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865568 4.488806 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397531 5.873519 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715152 4.820696 2.436212 4.643479 6.139191 21 C 4.798991 2.529501 3.432454 6.006838 5.383482 22 C 3.914182 4.486465 6.153448 4.777197 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536398 7.009762 5.305168 3.583005 25 C 5.598203 3.471375 4.013403 6.513573 6.174339 26 C 6.157035 6.686676 8.308599 6.563306 4.720354 27 C 5.212389 5.775207 7.007565 5.349925 4.119444 28 C 7.349311 7.819755 9.410526 7.634257 5.969769 29 C 6.575058 7.053785 8.279946 6.615462 5.505194 30 C 7.528947 7.979810 9.398254 7.657093 6.297704 31 C 8.912520 9.315686 10.705814 8.968463 7.718096 32 H 1.095536 2.816883 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898700 4.205174 3.013704 35 H 2.156734 4.157004 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473864 41 H 5.594657 5.741794 3.423487 5.334123 6.994421 42 H 4.941544 2.862909 3.749463 6.235356 5.514702 43 H 4.949763 5.344544 7.149274 5.826937 3.494838 44 H 6.458265 4.454275 4.801497 7.240114 7.034435 45 H 6.335089 6.866033 8.578383 6.859853 4.841220 46 H 4.560331 5.158814 6.151012 4.602025 3.712581 47 H 8.289512 8.732506 10.400807 8.605181 6.867505 48 H 7.044917 7.487028 8.529249 6.954239 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394163 4.197570 6.839891 4.125330 4.818365 22 C 6.637258 7.242008 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527232 4.172313 7.361973 5.128012 4.806489 26 C 9.113403 9.103345 2.508848 10.476017 10.470327 27 C 8.079069 7.506724 2.481873 9.378413 8.881036 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038918 30 C 10.435762 9.905007 4.267204 11.755366 11.279621 31 C 11.788896 11.129903 5.705714 13.093353 12.493639 32 H 2.764007 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472363 3.626684 5.449166 5.724481 34 H 2.942637 4.214238 4.642643 4.232651 5.214965 35 H 4.577625 3.786323 4.055879 5.598620 4.952848 36 H 3.417948 2.943274 5.331434 4.193479 3.797784 37 H 4.595759 4.579260 4.296012 5.552200 5.533388 38 H 3.969432 2.874381 4.901452 5.023338 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323650 4.700000 7.061399 3.989023 5.211862 43 H 7.551028 8.276481 2.211950 8.896373 9.535873 44 H 5.402231 4.693557 8.106449 5.875236 5.211912 45 H 9.239818 9.497023 2.735936 10.604703 10.837896 46 H 7.305304 6.537652 2.666694 8.560535 7.901788 47 H 11.245060 11.129998 4.657203 12.608258 12.507581 48 H 9.738726 8.758996 4.631821 10.965087 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763850 8.815015 0.000000 24 C 7.894097 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228545 8.128337 0.000000 26 C 8.980104 3.028771 11.066724 1.400548 9.295072 27 C 8.047144 3.765218 9.704332 1.400289 7.931198 28 C 10.048165 4.410189 12.167559 2.421230 10.159189 29 C 9.221514 4.947471 10.938259 2.420435 8.923982 30 C 10.157344 5.207354 12.109943 2.792413 9.990679 31 C 11.415361 6.621861 13.386674 4.230940 11.103760 32 H 4.775940 4.234028 4.824287 5.696454 5.927206 33 H 3.249914 3.800402 6.104908 4.647119 3.886485 34 H 2.646205 4.410904 5.194181 5.927464 4.133392 35 H 6.317104 4.857266 5.723635 4.842777 6.503510 36 H 5.993544 5.800002 4.322662 6.365260 6.457588 37 H 6.880161 4.686021 5.939097 5.334315 7.534552 38 H 3.771896 5.611249 5.075618 5.596463 3.255607 39 H 4.695346 7.212742 3.374477 7.350505 4.263932 40 H 4.572078 8.505807 2.162048 9.972980 5.820631 41 H 5.659582 9.383926 2.139944 9.782491 5.328591 42 H 1.081186 6.830486 4.884085 8.231093 3.149098 43 H 7.528471 1.079716 9.783716 2.942529 8.467950 44 H 3.131976 8.537502 5.763334 8.743888 1.080287 45 H 9.133783 2.734612 11.312908 2.160692 9.671318 46 H 7.397618 4.023476 8.789965 2.144554 7.166137 47 H 10.926224 5.077213 13.163929 3.406425 11.098891 48 H 9.545828 5.889417 11.089655 3.405707 9.021136 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755049 4.909004 6.846526 6.150376 7.016353 34 H 6.962543 6.385373 8.189916 7.704148 8.516604 35 H 6.162568 4.636096 7.099726 5.818018 6.952363 36 H 7.643251 6.328617 8.696050 7.561437 8.660591 37 H 6.466085 5.532105 7.557658 6.772059 7.691286 38 H 6.936983 5.226524 7.792178 6.311384 7.520285 39 H 8.741372 6.936248 9.624971 8.014151 9.302238 40 H 11.144690 10.212322 12.378215 11.543045 12.560932 41 H 11.163374 9.420715 12.093972 10.500035 11.792795 42 H 9.247446 8.547081 10.396184 9.777044 10.636727 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916585 8.402503 10.679081 9.285022 10.390059 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339927 3.341167 0.000000 34 H 9.893796 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532748 1.778523 37 H 9.003752 2.491902 4.900987 4.835082 1.775137 38 H 8.697812 4.037876 2.548375 3.499531 3.434279 39 H 10.458431 4.277049 4.511723 4.671528 3.439443 40 H 13.925415 4.518387 6.127528 4.698696 6.488555 41 H 12.943047 5.762694 6.580690 6.223676 5.501806 42 H 11.942049 4.683707 3.643012 2.539145 6.703818 43 H 6.625250 5.171890 4.617356 5.172904 5.919776 44 H 11.413950 6.866888 4.775142 5.184956 7.118378 45 H 4.588771 6.832748 5.972473 6.974413 6.619825 46 H 4.605526 5.574608 4.396621 5.879929 3.792270 47 H 2.671226 8.955806 7.747481 9.034562 8.115543 48 H 2.672554 8.056060 6.631190 8.241830 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052545 4.605690 2.415215 0.000000 40 H 5.022569 6.229374 5.996730 4.954909 0.000000 41 H 4.444070 6.216191 4.751085 2.506494 4.295010 42 H 6.219117 6.998025 4.581579 5.354632 4.198491 43 H 6.846023 5.664851 6.588528 8.267686 9.343638 44 H 7.141375 8.294928 3.774564 4.628931 6.596026 45 H 7.947513 6.666722 7.464449 9.246998 11.185456 46 H 5.505008 4.936347 4.299024 5.911039 9.446109 47 H 9.679185 8.465184 8.829142 10.685878 13.288412 48 H 7.813019 7.194265 6.398726 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425419 7.478781 0.000000 44 H 5.536346 4.164859 9.324057 0.000000 45 H 11.601787 9.278583 2.277357 10.372154 0.000000 46 H 8.396536 7.964891 4.766843 7.606875 4.292403 47 H 13.148095 11.227597 4.714400 11.628737 2.464817 48 H 10.444482 10.192812 6.321583 9.266686 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956604918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3414 2659. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000005 -0.000003007 -0.000001625 2 9 -0.000000023 -0.000002276 -0.000001084 3 9 0.000000185 0.000001172 -0.000001350 4 8 0.000000065 0.000001354 0.000000443 5 7 -0.000000160 -0.000001042 0.000002317 6 7 0.000000016 -0.000000137 -0.000001040 7 7 -0.000000241 0.000000229 0.000003015 8 7 -0.000000183 -0.000001141 0.000003992 9 7 0.000000069 0.000002570 0.000001529 10 6 0.000000041 0.000000026 -0.000000236 11 6 0.000000109 -0.000000411 -0.000001702 12 6 -0.000000175 -0.000001350 0.000000962 13 6 0.000000108 0.000000348 -0.000000419 14 6 0.000000241 0.000000996 -0.000002764 15 6 0.000000019 -0.000001003 -0.000001428 16 6 -0.000000057 -0.000000862 -0.000000928 17 6 0.000000047 0.000001801 -0.000000417 18 6 0.000000009 -0.000001089 -0.000000826 19 6 0.000000050 -0.000000580 -0.000001257 20 6 0.000000130 0.000002093 -0.000000617 21 6 -0.000000387 -0.000001815 0.000002827 22 6 -0.000000089 -0.000002574 -0.000001068 23 6 0.000000082 0.000000885 -0.000001129 24 6 0.000000010 -0.000000304 -0.000000322 25 6 -0.000000231 0.000000096 0.000004037 26 6 0.000000007 -0.000001038 -0.000000319 27 6 0.000000073 0.000001185 0.000000182 28 6 0.000000038 -0.000000234 -0.000000047 29 6 0.000000222 0.000001948 0.000000717 30 6 0.000000085 0.000001202 0.000000624 31 6 -0.000000249 0.000001862 0.000001250 32 1 0.000000056 -0.000001325 -0.000002233 33 1 -0.000000146 -0.000001293 0.000001387 34 1 -0.000000137 -0.000002420 0.000000512 35 1 0.000000217 0.000001878 -0.000002245 36 1 0.000000241 0.000001428 -0.000003004 37 1 0.000000265 0.000000648 -0.000003857 38 1 -0.000000028 0.000001453 0.000001483 39 1 0.000000128 0.000002713 -0.000000024 40 1 0.000000023 -0.000001524 -0.000001599 41 1 0.000000196 0.000003240 -0.000000523 42 1 -0.000000229 -0.000002933 0.000002230 43 1 -0.000000106 -0.000003509 -0.000001027 44 1 -0.000000241 0.000000971 0.000004949 45 1 -0.000000075 -0.000002194 -0.000000788 46 1 0.000000048 0.000001768 0.000000220 47 1 -0.000000100 -0.000000888 0.000000077 48 1 0.000000071 0.000003082 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001447 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 0.000000071 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= -1.32D-11 DEPred=-1.52D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.76567437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12512 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95249 -0.00000 0.00000 -0.00004 -0.00004 -2.95253 D90 0.18954 -0.00000 0.00000 -0.00004 -0.00004 0.18950 D91 0.19918 -0.00000 0.00000 -0.00004 -0.00004 0.19914 D92 -2.94198 -0.00000 0.00000 -0.00004 -0.00004 -2.94202 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.566409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575304 2.611098 2 9 0 -3.549009 -0.892830 1.752683 3 9 0 -6.948413 -0.977031 -1.461313 4 8 0 -0.786730 0.285425 -1.240545 5 7 0 -2.176568 2.001757 0.771952 6 7 0 1.562164 -1.048764 0.241937 7 7 0 -1.970198 2.735653 -0.340511 8 7 0 -3.793213 3.475040 0.761738 9 7 0 8.674541 0.822553 -1.718232 10 6 0 -1.503635 -0.190094 -0.129159 11 6 0 -0.871359 -1.552367 0.278011 12 6 0 -1.367112 0.826941 1.029329 13 6 0 -2.977653 -0.400927 -0.488539 14 6 0 -0.777682 -2.496309 -0.923325 15 6 0 0.491056 -1.368103 0.894994 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427267 -0.257163 -1.801623 18 6 0 2.658339 -0.942795 1.073572 19 6 0 -5.271764 -0.946249 0.173254 20 6 0 -4.761819 -0.448902 -2.146723 21 6 0 -3.273776 2.445898 1.406144 22 6 0 2.401157 -1.189182 2.394507 23 6 0 -5.660477 -0.789923 -1.148802 24 6 0 3.961475 -0.574991 0.488683 25 6 0 -2.963020 3.608062 -0.300668 26 6 0 5.147283 -0.667854 1.228123 27 6 0 4.015782 -0.122170 -0.835256 28 6 0 6.361355 -0.307375 0.665634 29 6 0 5.226191 0.239230 -1.407640 30 6 0 6.402983 0.149097 -0.656877 31 6 0 7.661386 0.522244 -1.245557 32 1 0 -1.530178 -1.985204 1.038804 33 1 0 -0.318850 1.128044 1.100271 34 1 0 -1.690824 0.404707 1.980770 35 1 0 -0.106672 -2.071760 -1.670575 36 1 0 -1.762968 -2.646166 -1.370766 37 1 0 -0.385889 -3.465414 -0.607148 38 1 0 -1.007187 1.226944 -1.351389 39 1 0 -2.700803 0.003007 -2.562550 40 1 0 -5.980661 -1.210163 0.947702 41 1 0 -5.109353 -0.338283 -3.166634 42 1 0 -3.640964 1.995481 2.317879 43 1 0 3.078612 -1.157066 3.234632 44 1 0 -3.084638 4.365044 -1.061725 45 1 0 5.127608 -1.037338 2.247934 46 1 0 3.095214 -0.057371 -1.403610 47 1 0 7.278722 -0.382121 1.238621 48 1 0 5.267639 0.592257 -2.431986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429331 0.000000 3 F 8.723034 4.678976 0.000000 4 O 4.542660 4.240033 6.293558 0.000000 5 N 4.969738 3.350234 6.052368 2.987907 0.000000 6 N 2.561670 5.332050 8.679639 3.081415 4.854350 7 N 5.886818 4.476606 6.310535 2.866055 1.348616 8 N 7.035484 4.485521 5.892213 4.818892 2.187283 9 N 9.349407 12.822050 15.728357 9.488538 11.195450 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347192 2.385509 3.818291 12 C 3.566915 2.870806 6.372483 2.404664 1.449709 13 C 4.982552 2.364634 4.128574 2.415933 2.829039 14 C 3.956146 4.172818 6.377739 2.799778 5.006340 15 C 1.746748 4.157360 7.813503 2.987879 4.299688 16 C 5.211769 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610054 2.753479 3.645580 18 C 2.536694 6.244586 9.935618 4.328067 5.669011 19 C 6.519904 2.337806 2.341775 4.861211 4.316180 20 C 7.362217 4.107718 2.351574 4.142671 4.605205 21 C 5.809628 3.367929 5.782881 4.225873 1.342880 22 C 1.716806 5.992014 10.115672 5.054770 5.811226 23 C 7.466640 3.589917 1.338452 4.991813 4.860082 24 C 3.983417 7.622735 11.090076 5.126013 6.662991 25 C 7.005421 4.981733 6.184944 4.081608 2.085482 26 C 4.705203 8.715002 12.394939 6.497352 7.808566 27 C 4.970299 8.032272 11.015276 4.836788 6.740874 28 C 6.079881 9.986979 13.495269 7.421594 8.845311 29 C 6.288642 9.395389 12.235324 6.015420 7.915678 30 C 6.759825 10.292411 13.422931 7.214654 8.892840 31 C 8.194244 11.690373 14.688112 8.451437 10.151091 32 H 2.793709 2.403867 6.051799 3.302107 4.047826 33 H 3.273679 3.865683 7.412433 2.531470 2.079011 34 H 3.199753 2.277822 6.434235 3.347908 2.061009 35 H 4.393192 4.995823 6.931929 2.490728 5.181114 36 H 4.824825 4.002507 5.448215 3.092609 5.134734 37 H 3.899063 4.710872 7.070246 3.825005 5.915945 38 H 5.158973 4.537572 6.337804 0.973316 2.544870 39 H 6.411978 4.488120 4.496154 2.343316 3.922847 40 H 6.935415 2.581013 2.606578 5.831134 4.981811 41 H 8.315985 5.190557 2.588100 4.773248 5.439621 42 H 5.661317 2.944528 5.835867 4.871686 2.129410 43 H 2.453881 6.796422 11.073642 6.086778 6.607562 44 H 7.963901 5.981787 6.605013 4.685685 3.126034 45 H 4.432967 8.691940 12.632990 6.992752 8.047708 46 H 4.894655 7.403098 10.085809 3.900460 6.063395 47 H 6.784591 10.851951 14.493273 8.464243 9.762334 48 H 7.113976 9.871687 12.354627 6.178112 8.226064 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611176 10.902685 12.985794 0.000000 10 C 3.205332 2.970243 4.412377 10.351130 0.000000 11 C 2.485347 4.469579 5.834899 10.037402 1.556069 12 C 3.566358 2.425563 3.601389 10.410759 1.547609 13 C 4.643622 3.297728 4.153486 11.780606 1.531774 14 C 2.987993 5.397703 6.898541 10.049440 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508530 4.078372 4.235227 12.891530 2.562597 17 C 5.449513 3.635223 4.542475 12.150165 2.549900 18 C 1.380016 6.078977 7.825409 6.863330 4.397176 19 C 6.835042 4.971991 4.698959 14.184703 3.855128 20 C 6.786626 4.604014 4.979424 13.503184 3.841003 21 C 6.079009 2.198654 1.320684 12.456294 3.526897 22 C 2.314559 6.480232 7.924085 7.766405 4.755468 23 C 7.359871 5.167319 5.032569 14.436657 4.321898 24 C 2.458056 6.843440 8.752857 5.388561 5.513376 25 C 6.515961 1.322264 1.354851 12.049954 4.072494 26 C 3.737744 8.043818 9.864763 4.831550 6.804791 27 C 2.835341 6.651608 8.744754 4.834893 5.564814 28 C 4.874568 8.926765 10.836566 3.508616 7.905917 29 C 4.219612 7.691482 9.824780 3.511104 6.863628 30 C 5.067175 8.769294 10.818354 2.596150 7.931466 31 C 6.471570 9.923996 11.998170 1.157623 9.260205 32 H 3.327837 4.937877 5.917124 10.937141 2.141790 33 H 3.002240 2.717942 4.206447 9.429653 2.157013 34 H 3.964600 3.301471 3.915741 11.013538 2.200143 35 H 2.736647 5.324755 7.090396 9.246028 2.805020 36 H 4.026042 5.483462 6.792542 11.004288 2.764260 37 H 3.218082 6.405807 7.851981 10.085265 3.493645 38 H 3.784059 2.055595 4.157064 9.697111 1.936053 39 H 5.210015 3.597026 4.929429 11.436039 2.718803 40 H 7.577490 5.771722 5.174035 15.033765 4.716347 41 H 7.525442 5.224017 5.630787 13.908312 4.716928 42 H 6.375696 3.225888 2.152638 13.012979 3.915725 43 H 3.356719 7.309268 8.648329 7.730729 5.766032 44 H 7.252698 2.101676 2.149233 12.298722 4.911062 45 H 4.091032 8.444783 10.106996 5.636524 7.095194 46 H 2.457829 5.881289 8.038475 5.657044 4.774018 47 H 5.840961 9.887198 11.734260 3.484613 8.890304 48 H 4.855240 7.832924 10.030421 3.488476 7.194806 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171766 3.063570 1.393056 3.865575 4.488803 17 C 3.540494 3.665216 1.395354 3.578475 4.884587 18 C 3.669232 4.397519 5.873518 4.266995 2.215828 19 C 4.443187 4.373028 2.449141 4.878723 5.823140 20 C 4.715151 4.820697 2.436212 4.643482 6.139191 21 C 4.799002 2.529502 3.432481 6.006856 5.383478 22 C 3.914182 4.486459 6.153446 4.777197 2.434962 23 C 5.054974 5.078532 2.790128 5.177284 6.507899 24 C 4.935173 5.536384 7.009761 5.305171 3.583005 25 C 5.598209 3.471376 4.013415 6.513582 6.174340 26 C 6.157039 6.686648 8.308595 6.563321 4.720357 27 C 5.212386 5.775208 7.007570 5.349915 4.119442 28 C 7.349314 7.819728 9.410523 7.634270 5.969771 29 C 6.575055 7.053783 8.279951 6.615454 5.505192 30 C 7.528947 7.979796 9.398255 7.657096 6.297704 31 C 8.912520 9.315671 10.705815 8.968465 7.718096 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176291 2.632268 34 H 2.720487 1.090097 2.898700 4.205174 3.013697 35 H 2.156734 4.157001 3.525822 1.090357 2.726638 36 H 2.170214 4.240240 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754800 3.745028 39 H 3.719521 3.919081 2.131040 3.554157 4.901277 40 H 5.164354 5.043936 3.425742 5.676786 6.473859 41 H 5.594656 5.741796 3.423487 5.334124 6.994422 42 H 4.941558 2.862910 3.749498 6.235380 5.514698 43 H 4.949762 5.344540 7.149272 5.826936 3.494837 44 H 6.458270 4.454276 4.801507 7.240122 7.034438 45 H 6.335097 6.865997 8.578377 6.859878 4.841225 46 H 4.560324 5.158832 6.151023 4.602001 3.712577 47 H 8.289516 8.732472 10.400801 8.605199 6.867507 48 H 7.044912 7.487035 8.529257 6.954222 6.142275 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765459 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394191 4.197603 6.839871 4.125364 4.818403 22 C 6.637250 7.242009 1.368109 7.991664 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897039 7.742095 1.474970 9.246082 9.113568 25 C 4.527242 4.172333 7.361964 5.128025 4.806512 26 C 9.113393 9.103347 2.508848 10.476010 10.470331 27 C 8.079071 7.506735 2.481874 9.378417 8.881046 28 C 10.306375 10.094900 3.779219 11.661049 11.474075 29 C 9.400939 8.676633 3.761310 10.682305 10.038930 30 C 10.435759 9.905014 4.267205 11.755365 11.279630 31 C 11.788893 11.129911 5.705714 13.093352 12.493649 32 H 2.764004 3.827937 4.316423 3.978450 4.790752 33 H 4.121785 4.472365 3.626671 5.449166 5.724483 34 H 2.942635 4.214238 4.642628 4.232649 5.214965 35 H 4.577632 3.786329 4.055883 5.598629 4.952855 36 H 3.417959 2.943274 5.331437 4.193490 3.797787 37 H 4.595765 4.579260 4.296016 5.552206 5.533389 38 H 3.969430 2.874382 4.901457 5.023337 4.187873 39 H 3.352740 1.083720 6.544946 3.872409 2.150563 40 H 2.153782 3.871281 8.644053 1.082569 3.411827 41 H 3.837792 2.167775 8.870277 3.398654 1.083160 42 H 3.323690 4.700039 7.061373 3.989072 5.211909 43 H 7.551019 8.276482 2.211950 8.896362 9.535871 44 H 5.402238 4.693575 8.106444 5.875247 5.211933 45 H 9.239805 9.497024 2.735937 10.604693 10.837898 46 H 7.305312 6.537667 2.666695 8.560544 7.901802 47 H 11.245048 11.130000 4.657203 12.608249 12.507584 48 H 9.738732 8.759010 4.631821 10.965094 10.087389 21 22 23 24 25 21 C 0.000000 22 C 6.811427 0.000000 23 C 4.763888 8.815009 0.000000 24 C 7.894072 2.538501 9.762659 0.000000 25 C 2.088158 7.684525 5.228564 8.128324 0.000000 26 C 8.980054 3.028769 11.066722 1.400548 9.295035 27 C 8.047143 3.765222 9.704339 1.400289 7.931210 28 C 10.048115 4.410188 12.167559 2.421230 10.159152 29 C 9.221508 4.947474 10.938267 2.420435 8.923990 30 C 10.157314 5.207355 12.109947 2.792413 9.990663 31 C 11.415329 6.621862 13.386679 4.230940 11.103743 32 H 4.775954 4.234026 4.824281 5.696455 5.927213 33 H 3.249906 3.800398 6.104909 4.647101 3.886484 34 H 2.646203 4.410892 5.194180 5.927446 4.133392 35 H 6.317118 4.857267 5.723644 4.842782 6.503518 36 H 5.993570 5.800002 4.322670 6.365263 6.457601 37 H 6.880178 4.686021 5.939101 5.334320 7.534560 38 H 3.771905 5.611258 5.075618 5.596467 3.255614 39 H 4.695376 7.212748 3.374477 7.350514 4.263953 40 H 4.572108 8.505795 2.162048 9.972974 5.820642 41 H 5.659621 9.383927 2.139944 9.782500 5.328616 42 H 1.081186 6.830459 4.884136 8.231061 3.149097 43 H 7.528450 1.079716 9.783709 2.942531 8.467946 44 H 3.131976 8.537501 5.763351 8.743880 1.080287 45 H 9.133717 2.734607 11.312904 2.160692 9.671265 46 H 7.397642 4.023481 8.789976 2.144554 7.166176 47 H 10.926160 5.077210 13.163927 3.406425 11.098840 48 H 9.545837 5.889421 11.089666 3.405707 9.021161 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426075 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808799 6.143344 8.076551 7.522082 8.388422 33 H 5.755015 4.909005 6.846494 6.150372 7.016334 34 H 6.962512 6.385371 8.189886 7.704142 8.516586 35 H 6.162584 4.636085 7.099740 5.818010 6.952367 36 H 7.643266 6.328608 8.696063 7.561430 8.660595 37 H 6.466108 5.532090 7.557678 6.772047 7.691290 38 H 6.936976 5.226540 7.792171 6.311398 7.520288 39 H 8.741379 6.936262 9.624979 8.014165 9.302250 40 H 11.144678 10.212323 12.378205 11.543046 12.560927 41 H 11.163381 9.420728 12.093981 10.500050 11.792807 42 H 9.247389 8.547073 10.396127 9.777031 10.636690 43 H 2.923149 4.302706 4.254189 5.302115 5.282172 44 H 9.916552 8.402521 10.679048 9.285035 10.390047 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874960 1.084188 3.406121 2.154536 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339908 3.341169 0.000000 34 H 9.893778 2.573865 1.783483 0.000000 35 H 8.200745 3.061796 4.238083 4.687723 0.000000 36 H 9.943488 2.509401 4.736683 4.532750 1.778523 37 H 9.003756 2.491902 4.900983 4.835081 1.775137 38 H 8.697814 4.037875 2.548377 3.499531 3.434276 39 H 10.458443 4.277043 4.511726 4.671529 3.439446 40 H 13.925411 4.518383 6.127528 4.698694 6.488564 41 H 12.943061 5.762686 6.580693 6.223676 5.501813 42 H 11.942011 4.683727 3.643001 2.539143 6.703837 43 H 6.625254 5.171888 4.617356 5.172894 5.919776 44 H 11.413937 6.866893 4.775142 5.184956 7.118387 45 H 4.588770 6.832756 5.972429 6.974373 6.619851 46 H 4.605526 5.574601 4.396641 5.879941 3.792242 47 H 2.671226 8.955810 7.747441 9.034525 8.115562 48 H 2.672554 8.056054 6.631196 8.241833 6.046482 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791464 0.000000 39 H 3.052540 4.605688 2.415216 0.000000 40 H 5.022582 6.229381 5.996728 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506494 4.295011 42 H 6.219152 6.998047 4.581589 5.354666 4.198538 43 H 6.846022 5.664849 6.588539 8.267692 9.343623 44 H 7.141386 8.294936 3.774571 4.628950 6.596035 45 H 7.947538 6.666760 7.464436 9.247004 11.185441 46 H 5.504986 4.936313 4.299056 5.911057 9.446115 47 H 9.679203 8.465213 8.829130 10.685885 13.288398 48 H 7.813003 7.194241 6.398747 7.991265 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138608 0.000000 43 H 10.425420 7.478750 0.000000 44 H 5.536371 4.164859 9.324057 0.000000 45 H 11.601792 9.278509 2.277342 10.372105 0.000000 46 H 8.396552 7.964908 4.766853 7.606919 4.292404 47 H 13.148103 11.227526 4.714395 11.628689 2.464815 48 H 10.444500 10.192814 6.321592 9.266719 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890447 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950870696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2226 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000100 -0.000002991 -0.000001673 2 9 -0.000000069 -0.000002251 -0.000001176 3 9 0.000000181 0.000001179 -0.000001342 4 8 0.000000064 0.000001370 0.000000452 5 7 0.000000161 -0.000000855 0.000002494 6 7 0.000000157 -0.000000200 -0.000001231 7 7 -0.000000283 0.000000369 0.000003278 8 7 -0.000000531 -0.000001299 0.000003840 9 7 0.000000123 0.000002688 0.000001470 10 6 -0.000000098 0.000000021 -0.000000259 11 6 0.000000119 -0.000000478 -0.000001667 12 6 -0.000000333 -0.000001282 0.000001019 13 6 0.000000156 0.000000333 -0.000000535 14 6 0.000000278 0.000001033 -0.000002760 15 6 -0.000000220 -0.000001041 -0.000001265 16 6 -0.000000139 -0.000000894 -0.000000961 17 6 0.000000193 0.000001778 -0.000000176 18 6 0.000000070 -0.000001107 -0.000000790 19 6 0.000000311 -0.000000566 -0.000001024 20 6 0.000000102 0.000002089 -0.000000608 21 6 -0.000000397 -0.000002008 0.000002829 22 6 -0.000000132 -0.000002501 -0.000001089 23 6 -0.000000020 0.000000877 -0.000001295 24 6 -0.000000032 -0.000000271 -0.000000369 25 6 -0.000000049 0.000000199 0.000003860 26 6 -0.000000127 -0.000001163 -0.000000261 27 6 0.000000039 0.000001199 0.000000318 28 6 0.000000200 -0.000000284 0.000000076 29 6 0.000000012 0.000002023 0.000000589 30 6 -0.000000015 0.000001221 0.000000692 31 6 -0.000000037 0.000001741 0.000001203 32 1 0.000000116 -0.000001313 -0.000002289 33 1 -0.000000190 -0.000001343 0.000001362 34 1 -0.000000071 -0.000002370 0.000000461 35 1 0.000000193 0.000001857 -0.000002235 36 1 0.000000241 0.000001455 -0.000003005 37 1 0.000000247 0.000000634 -0.000003840 38 1 -0.000000031 0.000001409 0.000001428 39 1 0.000000109 0.000002710 -0.000000043 40 1 -0.000000037 -0.000001521 -0.000001639 41 1 0.000000172 0.000003242 -0.000000545 42 1 -0.000000200 -0.000002957 0.000002252 43 1 -0.000000122 -0.000003501 -0.000001031 44 1 -0.000000226 0.000000978 0.000004917 45 1 -0.000000076 -0.000002235 -0.000000847 46 1 0.000000053 0.000001813 0.000000251 47 1 -0.000000062 -0.000000925 0.000000032 48 1 0.000000100 0.000003136 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001451 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 0.000000063 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= -7.28D-12 DEPred=-2.57D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.02026872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135042D-03 Quartic linear search produced a step of -0.39760. Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 -0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12540 0.00000 -0.00000 0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00000 0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00001 -0.00000 -0.00001 3.02914 D9 0.01535 -0.00000 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3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 -0.00000 0.00000 0.02411 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 0.00000 -0.00000 3.13627 D109 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 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 0.000010 0.000004 NO Predicted change in Energy=-1.713205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575297 2.611103 2 9 0 -3.549011 -0.892828 1.752684 3 9 0 -6.948409 -0.977030 -1.461320 4 8 0 -0.786728 0.285428 -1.240539 5 7 0 -2.176572 2.001759 0.771954 6 7 0 1.562165 -1.048763 0.241940 7 7 0 -1.970197 2.735657 -0.340507 8 7 0 -3.793231 3.475027 0.761723 9 7 0 8.674541 0.822549 -1.718239 10 6 0 -1.503634 -0.190091 -0.129154 11 6 0 -0.871358 -1.552364 0.278017 12 6 0 -1.367114 0.826945 1.029334 13 6 0 -2.977651 -0.400925 -0.488537 14 6 0 -0.777682 -2.496307 -0.923317 15 6 0 0.491058 -1.368099 0.894999 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427262 -0.257162 -1.801622 18 6 0 2.658342 -0.942793 1.073573 19 6 0 -5.271763 -0.946248 0.173251 20 6 0 -4.761813 -0.448902 -2.146725 21 6 0 -3.273791 2.445890 1.406135 22 6 0 2.401161 -1.189177 2.394510 23 6 0 -5.660473 -0.789922 -1.148806 24 6 0 3.961477 -0.574992 0.488683 25 6 0 -2.963028 3.608057 -0.300674 26 6 0 5.147287 -0.667870 1.228116 27 6 0 4.015781 -0.122158 -0.835252 28 6 0 6.361360 -0.307392 0.665626 29 6 0 5.226189 0.239242 -1.407638 30 6 0 6.402984 0.149093 -0.656881 31 6 0 7.661387 0.522239 -1.245562 32 1 0 -1.530177 -1.985200 1.038812 33 1 0 -0.318853 1.128049 1.100277 34 1 0 -1.690828 0.404711 1.980775 35 1 0 -0.106671 -2.071760 -1.670568 36 1 0 -1.762968 -2.646164 -1.370758 37 1 0 -0.385890 -3.465412 -0.607139 38 1 0 -1.007185 1.226946 -1.351384 39 1 0 -2.700796 0.003008 -2.562548 40 1 0 -5.980662 -1.210162 0.947698 41 1 0 -5.109345 -0.338282 -3.166637 42 1 0 -3.640983 1.995470 2.317866 43 1 0 3.078618 -1.157059 3.234633 44 1 0 -3.084644 4.365038 -1.061732 45 1 0 5.127614 -1.037366 2.247923 46 1 0 3.095210 -0.057348 -1.403601 47 1 0 7.278729 -0.382150 1.238608 48 1 0 5.267635 0.592279 -2.431981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542657 4.240033 6.293558 0.000000 5 N 4.969740 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332053 8.679638 3.081413 4.854354 7 N 5.886817 4.476607 6.310536 2.866057 1.348616 8 N 7.035489 4.485511 5.892189 4.818885 2.187283 9 N 9.349407 12.822054 15.728352 9.488535 11.195457 10 C 3.804283 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566916 2.870806 6.372483 2.404665 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956147 4.172816 6.377737 2.799779 5.006340 15 C 1.746747 4.157363 7.813504 2.987877 4.299690 16 C 5.211774 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536694 6.244591 9.935618 4.328065 5.669017 19 C 6.519910 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605204 21 C 5.809633 3.367919 5.782862 4.225868 1.342880 22 C 1.716806 5.992021 10.115675 5.054767 5.811230 23 C 7.466644 3.589917 1.338452 4.991812 4.860080 24 C 3.983417 7.622740 11.090075 5.126010 6.662997 25 C 7.005423 4.981729 6.184933 4.081604 2.085482 26 C 4.705202 8.715010 12.394939 6.497351 7.808580 27 C 4.970298 8.032274 11.015273 4.836783 6.740873 28 C 6.079880 9.986986 13.495268 7.421594 8.845324 29 C 6.288642 9.395391 12.235320 6.015416 7.915678 30 C 6.759824 10.292416 13.422928 7.214652 8.892847 31 C 8.194244 11.690378 14.688108 8.451435 10.151098 32 H 2.793710 2.403868 6.051802 3.302107 4.047825 33 H 3.273679 3.865683 7.412433 2.531470 2.079011 34 H 3.199756 2.277823 6.434235 3.347908 2.061009 35 H 4.393192 4.995822 6.931926 2.490730 5.181115 36 H 4.824826 4.002502 5.448211 3.092610 5.134732 37 H 3.899064 4.710869 7.070243 3.825006 5.915945 38 H 5.158971 4.537572 6.337803 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922846 40 H 6.935422 2.581013 2.606578 5.831134 4.981810 41 H 8.315987 5.190557 2.588100 4.773247 5.439619 42 H 5.661324 2.944513 5.835843 4.871680 2.129410 43 H 2.453881 6.796430 11.073647 6.086775 6.607567 44 H 7.963901 5.981783 6.605002 4.685682 3.126034 45 H 4.432967 8.691950 12.632991 6.992753 8.047726 46 H 4.894654 7.403097 10.085804 3.900452 6.063386 47 H 6.784591 10.851960 14.493273 8.464243 9.762351 48 H 7.113975 9.871688 12.354621 6.178106 8.226059 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029588 2.255001 0.000000 9 N 7.611176 10.902687 12.985807 0.000000 10 C 3.205332 2.970245 4.412369 10.351130 0.000000 11 C 2.485347 4.469580 5.834893 10.037402 1.556069 12 C 3.566363 2.425563 3.601388 10.410764 1.547609 13 C 4.643621 3.297730 4.153472 11.780604 1.531774 14 C 2.987992 5.397704 6.898531 10.049439 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508532 4.078373 4.235211 12.891531 2.562597 17 C 5.449510 3.635225 4.542456 12.150159 2.549900 18 C 1.380016 6.078979 7.825418 6.863330 4.397176 19 C 6.835042 4.971992 4.698939 14.184702 3.855128 20 C 6.786624 4.604016 4.979402 13.503178 3.841003 21 C 6.079014 2.198654 1.320684 12.456307 3.526891 22 C 2.314559 6.480232 7.924095 7.766405 4.755468 23 C 7.359870 5.167320 5.032545 14.436653 4.321898 24 C 2.458056 6.843443 8.752868 5.388561 5.513376 25 C 6.515963 1.322264 1.354851 12.049961 4.072490 26 C 3.737743 8.043828 9.864785 4.831550 6.804794 27 C 2.835343 6.651602 8.744754 4.834892 5.564812 28 C 4.874567 8.926774 10.836588 3.508616 7.905920 29 C 4.219613 7.691478 9.824783 3.511104 6.863627 30 C 5.067176 8.769297 10.818367 2.596150 7.931467 31 C 6.471570 9.923999 11.998184 1.157623 9.260205 32 H 3.327837 4.937877 5.917117 10.937141 2.141790 33 H 3.002246 2.717941 4.206450 9.429660 2.157013 34 H 3.964605 3.301471 3.915741 11.013545 2.200143 35 H 2.736645 5.324758 7.090388 9.246025 2.805020 36 H 4.026040 5.483463 6.792527 11.004286 2.764259 37 H 3.218082 6.405809 7.851971 10.085265 3.493645 38 H 3.784058 2.055596 4.157059 9.697110 1.936053 39 H 5.210011 3.597028 4.929413 11.436031 2.718803 40 H 7.577492 5.771723 5.174016 15.033766 4.716347 41 H 7.525439 5.224018 5.630764 13.908304 4.716928 42 H 6.375702 3.225888 2.152638 13.012995 3.915718 43 H 3.356719 7.309268 8.648341 7.730727 5.766032 44 H 7.252699 2.101676 2.149233 12.298727 4.911059 45 H 4.091030 8.444797 10.107025 5.636525 7.095198 46 H 2.457832 5.881275 8.038465 5.657044 4.774014 47 H 5.840960 9.887212 11.734288 3.484614 8.890307 48 H 4.855242 7.832914 10.030417 3.488475 7.194804 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488805 17 C 3.540494 3.665216 1.395353 3.578473 4.884586 18 C 3.669232 4.397525 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878720 5.823142 20 C 4.715151 4.820697 2.436212 4.643479 6.139191 21 C 4.798996 2.529502 3.432468 6.006848 5.383480 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177282 6.507900 24 C 4.935173 5.536390 7.009761 5.305170 3.583005 25 C 5.598206 3.471375 4.013408 6.513577 6.174340 26 C 6.157037 6.686659 8.308597 6.563315 4.720356 27 C 5.212387 5.775209 7.007568 5.349918 4.119443 28 C 7.349313 7.819739 9.410524 7.634265 5.969770 29 C 6.575056 7.053785 8.279949 6.615456 5.505193 30 C 7.528947 7.979802 9.398254 7.657095 6.297704 31 C 8.912520 9.315677 10.705813 8.968464 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720488 1.090097 2.898700 4.205174 3.013700 35 H 2.156734 4.157003 3.525820 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754801 3.745027 39 H 3.719521 3.919081 2.131040 3.554156 4.901275 40 H 5.164355 5.043936 3.425742 5.676783 6.473861 41 H 5.594656 5.741796 3.423487 5.334122 6.994421 42 H 4.941552 2.862909 3.749482 6.235369 5.514700 43 H 4.949762 5.344543 7.149274 5.826936 3.494838 44 H 6.458267 4.454276 4.801501 7.240117 7.034437 45 H 6.335094 6.866011 8.578379 6.859869 4.841223 46 H 4.560326 5.158826 6.151018 4.602009 3.712579 47 H 8.289514 8.732486 10.400803 8.605192 6.867506 48 H 7.044914 7.487033 8.529253 6.954228 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765457 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394177 4.197588 6.839880 4.125347 4.818386 22 C 6.637254 7.242009 1.368109 7.991668 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742092 1.474970 9.246083 9.113565 25 C 4.527235 4.172323 7.361969 5.128017 4.806501 26 C 9.113398 9.103345 2.508848 10.476013 10.470329 27 C 8.079070 7.506729 2.481874 9.378415 8.881041 28 C 10.306379 10.094897 3.779219 11.661051 11.474072 29 C 9.400938 8.676627 3.761310 10.682303 10.038924 30 C 10.435760 9.905010 4.267205 11.755365 11.279625 31 C 11.788894 11.129906 5.705714 13.093351 12.493643 32 H 2.764006 3.827939 4.316423 3.978453 4.790755 33 H 4.121785 4.472364 3.626677 5.449166 5.724482 34 H 2.942636 4.214238 4.642635 4.232650 5.214965 35 H 4.577630 3.786326 4.055881 5.598626 4.952852 36 H 3.417955 2.943272 5.331436 4.193485 3.797784 37 H 4.595762 4.579258 4.296015 5.552203 5.533387 38 H 3.969430 2.874381 4.901456 5.023336 4.187872 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323671 4.700022 7.061384 3.989050 5.211889 43 H 7.551024 8.276482 2.211950 8.896368 9.535872 44 H 5.402232 4.693566 8.106447 5.875238 5.211921 45 H 9.239811 9.497023 2.735937 10.604698 10.837897 46 H 7.305309 6.537659 2.666694 8.560540 7.901795 47 H 11.245053 11.129998 4.657203 12.608253 12.507581 48 H 9.738729 8.759003 4.631821 10.965090 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811437 0.000000 23 C 4.763870 8.815012 0.000000 24 C 7.894083 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228553 8.128330 0.000000 26 C 8.980075 3.028770 11.066723 1.400548 9.295051 27 C 8.047145 3.765221 9.704335 1.400289 7.931207 28 C 10.048136 4.410188 12.167558 2.421230 10.159167 29 C 9.221511 4.947473 10.938263 2.420435 8.923988 30 C 10.157327 5.207355 12.109944 2.792413 9.990670 31 C 11.415343 6.621862 13.386676 4.230940 11.103751 32 H 4.775947 4.234027 4.824284 5.696455 5.927209 33 H 3.249909 3.800401 6.104908 4.647109 3.886485 34 H 2.646204 4.410899 5.194180 5.927454 4.133392 35 H 6.317112 4.857265 5.723640 4.842779 6.503514 36 H 5.993558 5.800002 4.322666 6.365261 6.457593 37 H 6.880170 4.686021 5.939098 5.334319 7.534556 38 H 3.771901 5.611256 5.075617 5.596466 3.255611 39 H 4.695363 7.212745 3.374477 7.350509 4.263944 40 H 4.572093 8.505802 2.162048 9.972977 5.820634 41 H 5.659604 9.383926 2.139944 9.782495 5.328604 42 H 1.081186 6.830473 4.884114 8.231075 3.149097 43 H 7.528462 1.079716 9.783713 2.942531 8.467952 44 H 3.131976 8.537504 5.763341 8.743884 1.080287 45 H 9.133744 2.734608 11.312906 2.160692 9.671287 46 H 7.397634 4.023480 8.789970 2.144554 7.166163 47 H 10.926186 5.077211 13.163927 3.406425 11.098861 48 H 9.545835 5.889420 11.089660 3.405707 9.021153 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143345 8.076550 7.522083 8.388422 33 H 5.755029 4.909006 6.846507 6.150375 7.016342 34 H 6.962524 6.385372 8.189898 7.704145 8.516594 35 H 6.162577 4.636088 7.099734 5.818012 6.952364 36 H 7.643260 6.328611 8.696058 7.561432 8.660593 37 H 6.466100 5.532096 7.557671 6.772052 7.691290 38 H 6.936979 5.226534 7.792174 6.311393 7.520287 39 H 8.741375 6.936254 9.624974 8.014158 9.302243 40 H 11.144684 10.212323 12.378209 11.543045 12.560929 41 H 11.163378 9.420721 12.093976 10.500042 11.792801 42 H 9.247413 8.547078 10.396150 9.777038 10.636706 43 H 2.923150 4.302704 4.254189 5.302112 5.282171 44 H 9.916566 8.402515 10.679062 9.285031 10.390053 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339916 3.341168 0.000000 34 H 9.893785 2.573864 1.783483 0.000000 35 H 8.200743 3.061796 4.238087 4.687724 0.000000 36 H 9.943487 2.509401 4.736684 4.532749 1.778523 37 H 9.003755 2.491902 4.900985 4.835081 1.775137 38 H 8.697813 4.037876 2.548377 3.499531 3.434278 39 H 10.458436 4.277045 4.511725 4.671529 3.439444 40 H 13.925412 4.518385 6.127528 4.698695 6.488561 41 H 12.943053 5.762689 6.580692 6.223676 5.501810 42 H 11.942027 4.683718 3.643006 2.539144 6.703829 43 H 6.625252 5.171889 4.617358 5.172900 5.919775 44 H 11.413943 6.866890 4.775142 5.184956 7.118383 45 H 4.588770 6.832754 5.972446 6.974389 6.619840 46 H 4.605526 5.574603 4.396635 5.879937 3.792252 47 H 2.671226 8.955809 7.747456 9.034540 8.115554 48 H 2.672554 8.056056 6.631194 8.241832 6.046488 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791465 0.000000 39 H 3.052540 4.605688 2.415215 0.000000 40 H 5.022577 6.229378 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751084 2.506494 4.295010 42 H 6.219136 6.998037 4.581585 5.354652 4.198515 43 H 6.846022 5.664849 6.588536 8.267689 9.343631 44 H 7.141378 8.294932 3.774568 4.628941 6.596028 45 H 7.947529 6.666747 7.464441 9.247001 11.185448 46 H 5.504993 4.936326 4.299044 5.911048 9.446113 47 H 9.679196 8.465203 8.829134 10.685881 13.288404 48 H 7.813008 7.194251 6.398739 7.991257 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138588 0.000000 43 H 10.425420 7.478766 0.000000 44 H 5.536358 4.164859 9.324061 0.000000 45 H 11.601789 9.278539 2.277347 10.372125 0.000000 46 H 8.396544 7.964903 4.766850 7.606903 4.292404 47 H 13.148098 11.227555 4.714397 11.628709 2.464816 48 H 10.444491 10.192815 6.321589 9.266708 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953775789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000042 -0.000003018 -0.000001592 2 9 -0.000000027 -0.000002270 -0.000001075 3 9 0.000000214 0.000001181 -0.000001336 4 8 0.000000075 0.000001330 0.000000485 5 7 0.000000009 -0.000000952 0.000002451 6 7 0.000000089 -0.000000185 -0.000001066 7 7 -0.000000283 0.000000300 0.000003036 8 7 -0.000000236 -0.000001223 0.000003969 9 7 0.000000082 0.000002584 0.000001519 10 6 0.000000027 0.000000037 -0.000000301 11 6 0.000000107 -0.000000415 -0.000001712 12 6 -0.000000241 -0.000001382 0.000000937 13 6 0.000000155 0.000000344 -0.000000398 14 6 0.000000260 0.000001011 -0.000002757 15 6 -0.000000046 -0.000000993 -0.000001436 16 6 -0.000000110 -0.000000893 -0.000000965 17 6 0.000000042 0.000001799 -0.000000390 18 6 0.000000061 -0.000001099 -0.000000834 19 6 0.000000106 -0.000000570 -0.000001213 20 6 0.000000126 0.000002089 -0.000000596 21 6 -0.000000519 -0.000001822 0.000002807 22 6 -0.000000108 -0.000002504 -0.000001124 23 6 0.000000032 0.000000879 -0.000001190 24 6 0.000000003 -0.000000299 -0.000000322 25 6 -0.000000164 0.000000133 0.000003974 26 6 -0.000000158 -0.000001103 -0.000000334 27 6 0.000000021 0.000001169 0.000000335 28 6 0.000000069 -0.000000310 0.000000174 29 6 -0.000000028 0.000001977 0.000000570 30 6 -0.000000054 0.000001153 0.000000713 31 6 0.000000125 0.000001957 0.000001080 32 1 0.000000057 -0.000001328 -0.000002230 33 1 -0.000000144 -0.000001303 0.000001362 34 1 -0.000000110 -0.000002409 0.000000526 35 1 0.000000207 0.000001871 -0.000002239 36 1 0.000000234 0.000001432 -0.000003008 37 1 0.000000261 0.000000641 -0.000003849 38 1 -0.000000036 0.000001444 0.000001473 39 1 0.000000125 0.000002710 -0.000000031 40 1 0.000000006 -0.000001520 -0.000001614 41 1 0.000000196 0.000003238 -0.000000518 42 1 -0.000000200 -0.000002957 0.000002245 43 1 -0.000000127 -0.000003503 -0.000001029 44 1 -0.000000229 0.000000967 0.000004945 45 1 -0.000000059 -0.000002192 -0.000000823 46 1 0.000000067 0.000001781 0.000000228 47 1 -0.000000033 -0.000000890 0.000000064 48 1 0.000000115 0.000003113 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001447 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 0.000000056 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= 2.96D-11 DEPred=-1.71D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.77066874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.194310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575303 2.611098 2 9 0 -3.549010 -0.892827 1.752683 3 9 0 -6.948413 -0.977028 -1.461315 4 8 0 -0.786729 0.285425 -1.240544 5 7 0 -2.176567 2.001757 0.771953 6 7 0 1.562164 -1.048766 0.241937 7 7 0 -1.970197 2.735653 -0.340510 8 7 0 -3.793215 3.475036 0.761737 9 7 0 8.674541 0.822555 -1.718233 10 6 0 -1.503635 -0.190094 -0.129159 11 6 0 -0.871359 -1.552367 0.278011 12 6 0 -1.367111 0.826941 1.029330 13 6 0 -2.977652 -0.400926 -0.488539 14 6 0 -0.777683 -2.496309 -0.923324 15 6 0 0.491056 -1.368104 0.894994 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427265 -0.257163 -1.801623 18 6 0 2.658339 -0.942795 1.073571 19 6 0 -5.271764 -0.946245 0.173253 20 6 0 -4.761817 -0.448902 -2.146724 21 6 0 -3.273777 2.445895 1.406144 22 6 0 2.401157 -1.189181 2.394508 23 6 0 -5.660476 -0.789921 -1.148804 24 6 0 3.961475 -0.574991 0.488683 25 6 0 -2.963022 3.608060 -0.300667 26 6 0 5.147283 -0.667855 1.228123 27 6 0 4.015781 -0.122171 -0.835256 28 6 0 6.361355 -0.307375 0.665634 29 6 0 5.226190 0.239230 -1.407640 30 6 0 6.402983 0.149097 -0.656877 31 6 0 7.661386 0.522245 -1.245558 32 1 0 -1.530179 -1.985204 1.038805 33 1 0 -0.318849 1.128044 1.100271 34 1 0 -1.690823 0.404706 1.980771 35 1 0 -0.106672 -2.071761 -1.670574 36 1 0 -1.762969 -2.646166 -1.370766 37 1 0 -0.385891 -3.465415 -0.607147 38 1 0 -1.007187 1.226943 -1.351389 39 1 0 -2.700800 0.003005 -2.562551 40 1 0 -5.980662 -1.210158 0.947701 41 1 0 -5.109351 -0.338283 -3.166635 42 1 0 -3.640965 1.995478 2.317879 43 1 0 3.078613 -1.157064 3.234632 44 1 0 -3.084640 4.365042 -1.061724 45 1 0 5.127608 -1.037338 2.247933 46 1 0 3.095213 -0.057372 -1.403610 47 1 0 7.278722 -0.382120 1.238621 48 1 0 5.267638 0.592257 -2.431987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542659 4.240034 6.293558 0.000000 5 N 4.969736 3.350231 6.052368 2.987907 0.000000 6 N 2.561670 5.332051 8.679639 3.081415 4.854350 7 N 5.886817 4.476603 6.310533 2.866056 1.348616 8 N 7.035483 4.485515 5.892207 4.818891 2.187283 9 N 9.349408 12.822050 15.728356 9.488536 11.195449 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347192 2.385509 3.818291 12 C 3.566913 2.870806 6.372483 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172820 6.377739 2.799778 5.006341 15 C 1.746747 4.157361 7.813503 2.987879 4.299688 16 C 5.211770 1.353031 3.584286 3.724781 3.277185 17 C 6.212556 3.612753 3.610054 2.753478 3.645582 18 C 2.536694 6.244587 9.935618 4.328066 5.669011 19 C 6.519906 2.337806 2.341775 4.861211 4.316179 20 C 7.362217 4.107718 2.351574 4.142671 4.605206 21 C 5.809627 3.367924 5.782877 4.225873 1.342880 22 C 1.716806 5.992015 10.115672 5.054768 5.811224 23 C 7.466641 3.589917 1.338452 4.991813 4.860082 24 C 3.983417 7.622736 11.090076 5.126011 6.662990 25 C 7.005420 4.981729 6.184939 4.081608 2.085482 26 C 4.705202 8.715003 12.394939 6.497350 7.808565 27 C 4.970299 8.032273 11.015275 4.836786 6.740873 28 C 6.079881 9.986980 13.495268 7.421593 8.845310 29 C 6.288642 9.395389 12.235323 6.015418 7.915677 30 C 6.759825 10.292412 13.422930 7.214653 8.892839 31 C 8.194244 11.690374 14.688110 8.451435 10.151090 32 H 2.793710 2.403869 6.051800 3.302107 4.047825 33 H 3.273678 3.865683 7.412433 2.531469 2.079011 34 H 3.199751 2.277823 6.434236 3.347908 2.061009 35 H 4.393192 4.995825 6.931930 2.490729 5.181115 36 H 4.824826 4.002508 5.448215 3.092608 5.134734 37 H 3.899064 4.710873 7.070245 3.825005 5.915945 38 H 5.158973 4.537571 6.337802 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343316 3.922849 40 H 6.935417 2.581013 2.606578 5.831134 4.981810 41 H 8.315985 5.190557 2.588100 4.773248 5.439622 42 H 5.661315 2.944522 5.835864 4.871685 2.129410 43 H 2.453881 6.796423 11.073643 6.086776 6.607560 44 H 7.963899 5.981782 6.605007 4.685685 3.126034 45 H 4.432967 8.691941 12.632990 6.992751 8.047707 46 H 4.894655 7.403098 10.085807 3.900458 6.063394 47 H 6.784591 10.851952 14.493272 8.464241 9.762333 48 H 7.113976 9.871688 12.354625 6.178110 8.226063 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611176 10.902684 12.985794 0.000000 10 C 3.205332 2.970243 4.412375 10.351129 0.000000 11 C 2.485347 4.469579 5.834897 10.037402 1.556069 12 C 3.566358 2.425563 3.601389 10.410758 1.547609 13 C 4.643621 3.297728 4.153483 11.780604 1.531774 14 C 2.987993 5.397703 6.898539 10.049441 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078370 4.235221 12.891530 2.562597 17 C 5.449512 3.635224 4.542472 12.150163 2.549900 18 C 1.380016 6.078977 7.825409 6.863331 4.397175 19 C 6.835042 4.971989 4.698952 14.184702 3.855128 20 C 6.786625 4.604014 4.979420 13.503182 3.841003 21 C 6.079010 2.198654 1.320684 12.456294 3.526896 22 C 2.314559 6.480230 7.924084 7.766406 4.755467 23 C 7.359870 5.167318 5.032563 14.436656 4.321898 24 C 2.458056 6.843440 8.752857 5.388562 5.513375 25 C 6.515961 1.322264 1.354851 12.049954 4.072493 26 C 3.737744 8.043817 9.864764 4.831551 6.804790 27 C 2.835341 6.651607 8.744754 4.834893 5.564813 28 C 4.874568 8.926764 10.836566 3.508616 7.905917 29 C 4.219612 7.691482 9.824781 3.511105 6.863627 30 C 5.067176 8.769294 10.818355 2.596150 7.931465 31 C 6.471570 9.923996 11.998171 1.157623 9.260204 32 H 3.327837 4.937876 5.917122 10.937141 2.141790 33 H 3.002240 2.717942 4.206448 9.429652 2.157012 34 H 3.964599 3.301471 3.915740 11.013536 2.200143 35 H 2.736646 5.324757 7.090395 9.246028 2.805020 36 H 4.026041 5.483461 6.792539 11.004288 2.764260 37 H 3.218083 6.405808 7.851978 10.085268 3.493645 38 H 3.784059 2.055596 4.157064 9.697110 1.936053 39 H 5.210013 3.597028 4.929428 11.436036 2.718803 40 H 7.577491 5.771719 5.174027 15.033765 4.716347 41 H 7.525441 5.224017 5.630784 13.908309 4.716928 42 H 6.375696 3.225888 2.152638 13.012978 3.915724 43 H 3.356719 7.309266 8.648328 7.730729 5.766030 44 H 7.252699 2.101676 2.149233 12.298721 4.911061 45 H 4.091032 8.444782 10.106997 5.636525 7.095193 46 H 2.457829 5.881289 8.038475 5.657045 4.774017 47 H 5.840961 9.887198 11.734261 3.484614 8.890303 48 H 4.855241 7.832923 10.030422 3.488476 7.194805 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865576 4.488804 17 C 3.540493 3.665217 1.395354 3.578473 4.884586 18 C 3.669232 4.397519 5.873517 4.266995 2.215828 19 C 4.443188 4.373028 2.449141 4.878724 5.823141 20 C 4.715150 4.820698 2.436212 4.643481 6.139191 21 C 4.799000 2.529502 3.432478 6.006854 5.383478 22 C 3.914182 4.486457 6.153445 4.777197 2.434961 23 C 5.054975 5.078533 2.790128 5.177284 6.507900 24 C 4.935173 5.536383 7.009761 5.305172 3.583005 25 C 5.598208 3.471376 4.013413 6.513581 6.174340 26 C 6.157038 6.686647 8.308594 6.563321 4.720357 27 C 5.212386 5.775207 7.007569 5.349915 4.119442 28 C 7.349314 7.819727 9.410522 7.634271 5.969771 29 C 6.575055 7.053782 8.279950 6.615454 5.505192 30 C 7.528947 7.979794 9.398254 7.657097 6.297704 31 C 8.912520 9.315670 10.705814 8.968466 7.718096 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176291 2.632268 34 H 2.720487 1.090097 2.898700 4.205174 3.013696 35 H 2.156734 4.157001 3.525822 1.090357 2.726637 36 H 2.170214 4.240239 2.700903 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754800 3.745028 39 H 3.719520 3.919082 2.131040 3.554155 4.901276 40 H 5.164356 5.043936 3.425742 5.676787 6.473860 41 H 5.594655 5.741797 3.423487 5.334123 6.994421 42 H 4.941557 2.862909 3.749495 6.235377 5.514697 43 H 4.949762 5.344538 7.149271 5.826937 3.494837 44 H 6.458269 4.454276 4.801504 7.240121 7.034438 45 H 6.335097 6.865996 8.578376 6.859878 4.841225 46 H 4.560324 5.158831 6.151022 4.602001 3.712577 47 H 8.289516 8.732471 10.400800 8.605200 6.867507 48 H 7.044912 7.487034 8.529256 6.954222 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765458 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394187 4.197601 6.839871 4.125359 4.818401 22 C 6.637250 7.242008 1.368109 7.991665 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897039 7.742093 1.474970 9.246082 9.113567 25 C 4.527237 4.172331 7.361964 5.128020 4.806510 26 C 9.113394 9.103346 2.508848 10.476010 10.470329 27 C 8.079070 7.506733 2.481874 9.378416 8.881044 28 C 10.306375 10.094898 3.779219 11.661049 11.474073 29 C 9.400939 8.676631 3.761310 10.682304 10.038927 30 C 10.435759 9.905012 4.267205 11.755365 11.279628 31 C 11.788893 11.129909 5.705715 13.093351 12.493647 32 H 2.764006 3.827936 4.316423 3.978451 4.790753 33 H 4.121785 4.472365 3.626670 5.449166 5.724483 34 H 2.942636 4.214239 4.642627 4.232651 5.214966 35 H 4.577633 3.786328 4.055882 5.598630 4.952855 36 H 3.417959 2.943272 5.331437 4.193491 3.797785 37 H 4.595765 4.579259 4.296017 5.552206 5.533388 38 H 3.969429 2.874380 4.901457 5.023335 4.187871 39 H 3.352740 1.083720 6.544944 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323686 4.700038 7.061372 3.989068 5.211908 43 H 7.551020 8.276481 2.211950 8.896363 9.535870 44 H 5.402233 4.693573 8.106444 5.875241 5.211929 45 H 9.239806 9.497022 2.735937 10.604694 10.837896 46 H 7.305312 6.537664 2.666694 8.560543 7.901800 47 H 11.245048 11.129999 4.657203 12.608249 12.507582 48 H 9.738731 8.759008 4.631821 10.965093 10.087386 21 22 23 24 25 21 C 0.000000 22 C 6.811426 0.000000 23 C 4.763885 8.815009 0.000000 24 C 7.894072 2.538501 9.762659 0.000000 25 C 2.088158 7.684524 5.228560 8.128324 0.000000 26 C 8.980055 3.028769 11.066722 1.400548 9.295035 27 C 8.047143 3.765222 9.704337 1.400289 7.931211 28 C 10.048116 4.410188 12.167558 2.421230 10.159152 29 C 9.221507 4.947474 10.938265 2.420435 8.923990 30 C 10.157314 5.207355 12.109946 2.792413 9.990663 31 C 11.415329 6.621862 13.386678 4.230941 11.103743 32 H 4.775952 4.234027 4.824281 5.696455 5.927211 33 H 3.249907 3.800396 6.104909 4.647100 3.886484 34 H 2.646203 4.410890 5.194181 5.927445 4.133392 35 H 6.317117 4.857266 5.723644 4.842781 6.503518 36 H 5.993568 5.800003 4.322670 6.365263 6.457598 37 H 6.880176 4.686022 5.939100 5.334322 7.534559 38 H 3.771905 5.611257 5.075616 5.596466 3.255614 39 H 4.695376 7.212746 3.374477 7.350512 4.263953 40 H 4.572103 8.505797 2.162048 9.972975 5.820636 41 H 5.659620 9.383926 2.139944 9.782498 5.328614 42 H 1.081186 6.830458 4.884134 8.231061 3.149097 43 H 7.528448 1.079716 9.783709 2.942531 8.467945 44 H 3.131976 8.537500 5.763346 8.743880 1.080287 45 H 9.133717 2.734607 11.312904 2.160692 9.671265 46 H 7.397641 4.023481 8.789974 2.144554 7.166176 47 H 10.926160 5.077210 13.163926 3.406425 11.098841 48 H 9.545837 5.889421 11.089664 3.405707 9.021161 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808799 6.143344 8.076551 7.522082 8.388423 33 H 5.755014 4.909004 6.846492 6.150371 7.016333 34 H 6.962511 6.385369 8.189885 7.704141 8.516585 35 H 6.162583 4.636084 7.099739 5.818009 6.952366 36 H 7.643266 6.328608 8.696063 7.561429 8.660595 37 H 6.466109 5.532092 7.557680 6.772049 7.691293 38 H 6.936976 5.226539 7.792171 6.311397 7.520287 39 H 8.741377 6.936259 9.624976 8.014162 9.302247 40 H 11.144679 10.212323 12.378205 11.543045 12.560928 41 H 11.163380 9.420726 12.093979 10.500047 11.792805 42 H 9.247389 8.547073 10.396126 9.777031 10.636690 43 H 2.923149 4.302706 4.254189 5.302115 5.282172 44 H 9.916552 8.402521 10.679048 9.285035 10.390047 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339907 3.341169 0.000000 34 H 9.893777 2.573865 1.783483 0.000000 35 H 8.200746 3.061796 4.238084 4.687723 0.000000 36 H 9.943489 2.509401 4.736683 4.532750 1.778523 37 H 9.003759 2.491902 4.900983 4.835081 1.775137 38 H 8.697813 4.037875 2.548377 3.499532 3.434277 39 H 10.458441 4.277043 4.511726 4.671530 3.439445 40 H 13.925411 4.518384 6.127528 4.698696 6.488565 41 H 12.943058 5.762686 6.580693 6.223677 5.501813 42 H 11.942011 4.683725 3.643002 2.539143 6.703836 43 H 6.625254 5.171888 4.617353 5.172891 5.919776 44 H 11.413937 6.866892 4.775142 5.184956 7.118387 45 H 4.588770 6.832756 5.972428 6.974372 6.619850 46 H 4.605526 5.574601 4.396640 5.879939 3.792242 47 H 2.671226 8.955810 7.747439 9.034524 8.115562 48 H 2.672554 8.056055 6.631195 8.241831 6.046482 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946207 4.791464 0.000000 39 H 3.052537 4.605686 2.415215 0.000000 40 H 5.022583 6.229381 5.996727 4.954909 0.000000 41 H 4.444068 6.216189 4.751084 2.506494 4.295010 42 H 6.219149 6.998045 4.581589 5.354666 4.198532 43 H 6.846022 5.664851 6.588538 8.267690 9.343625 44 H 7.141383 8.294935 3.774571 4.628950 6.596029 45 H 7.947538 6.666762 7.464435 9.247002 11.185443 46 H 5.504985 4.936314 4.299055 5.911054 9.446115 47 H 9.679203 8.465215 8.829129 10.685883 13.288399 48 H 7.813002 7.194243 6.398746 7.991262 11.882560 41 42 43 44 45 41 H 0.000000 42 H 6.138607 0.000000 43 H 10.425419 7.478748 0.000000 44 H 5.536368 4.164859 9.324056 0.000000 45 H 11.601791 9.278509 2.277343 10.372105 0.000000 46 H 8.396549 7.964908 4.766852 7.606919 4.292404 47 H 13.148101 11.227526 4.714395 11.628689 2.464816 48 H 10.444496 10.192814 6.321592 9.266719 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890448 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952700469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3361 1637. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000079 -0.000002992 -0.000001669 2 9 -0.000000058 -0.000002262 -0.000001145 3 9 0.000000159 0.000001171 -0.000001357 4 8 0.000000045 0.000001368 0.000000456 5 7 0.000000012 -0.000000878 0.000002458 6 7 0.000000065 -0.000000194 -0.000001165 7 7 -0.000000183 0.000000411 0.000003283 8 7 -0.000000532 -0.000001364 0.000003838 9 7 0.000000093 0.000002635 0.000001483 10 6 -0.000000064 0.000000021 -0.000000251 11 6 0.000000119 -0.000000465 -0.000001676 12 6 -0.000000275 -0.000001295 0.000000995 13 6 0.000000124 0.000000324 -0.000000487 14 6 0.000000258 0.000001027 -0.000002752 15 6 -0.000000147 -0.000001002 -0.000001337 16 6 -0.000000066 -0.000000875 -0.000000985 17 6 0.000000159 0.000001792 -0.000000237 18 6 0.000000069 -0.000001121 -0.000000789 19 6 0.000000211 -0.000000579 -0.000001101 20 6 0.000000114 0.000002098 -0.000000624 21 6 -0.000000359 -0.000001963 0.000002833 22 6 -0.000000124 -0.000002515 -0.000001056 23 6 0.000000029 0.000000877 -0.000001218 24 6 0.000000010 -0.000000280 -0.000000344 25 6 -0.000000048 0.000000165 0.000003878 26 6 -0.000000059 -0.000001146 -0.000000307 27 6 0.000000077 0.000001245 0.000000273 28 6 0.000000162 -0.000000272 -0.000000078 29 6 0.000000179 0.000002038 0.000000680 30 6 0.000000026 0.000001198 0.000000665 31 6 -0.000000231 0.000001765 0.000001285 32 1 0.000000097 -0.000001320 -0.000002270 33 1 -0.000000185 -0.000001321 0.000001368 34 1 -0.000000091 -0.000002378 0.000000482 35 1 0.000000200 0.000001861 -0.000002241 36 1 0.000000244 0.000001446 -0.000003004 37 1 0.000000254 0.000000641 -0.000003848 38 1 -0.000000009 0.000001425 0.000001442 39 1 0.000000108 0.000002715 -0.000000032 40 1 -0.000000014 -0.000001527 -0.000001619 41 1 0.000000179 0.000003244 -0.000000539 42 1 -0.000000225 -0.000002961 0.000002224 43 1 -0.000000114 -0.000003507 -0.000001031 44 1 -0.000000241 0.000000988 0.000004920 45 1 -0.000000070 -0.000002261 -0.000000834 46 1 0.000000036 0.000001837 0.000000244 47 1 -0.000000090 -0.000000955 0.000000025 48 1 0.000000079 0.000003144 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000094 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= -5.91D-12 DEPred=-4.19D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.69868639D-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= 2.99135042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 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-3.13219 D102 0.02411 0.00000 0.00000 0.00001 0.00001 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00001 0.00001 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00001 -0.00001 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13296 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000038 0.000004 NO Predicted change in Energy=-5.835311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575274 2.611117 2 9 0 -3.549017 -0.892829 1.752685 3 9 0 -6.948400 -0.977030 -1.461334 4 8 0 -0.786720 0.285433 -1.240524 5 7 0 -2.176579 2.001765 0.771959 6 7 0 1.562169 -1.048761 0.241947 7 7 0 -1.970191 2.735667 -0.340497 8 7 0 -3.793271 3.474995 0.761684 9 7 0 8.674541 0.822537 -1.718256 10 6 0 -1.503632 -0.190086 -0.129142 11 6 0 -0.871355 -1.552357 0.278034 12 6 0 -1.367120 0.826953 1.029345 13 6 0 -2.977646 -0.400922 -0.488532 14 6 0 -0.777681 -2.496305 -0.923297 15 6 0 0.491062 -1.368089 0.895012 16 6 0 -3.933643 -0.747349 0.463658 17 6 0 -3.427252 -0.257157 -1.801619 18 6 0 2.658347 -0.942788 1.073576 19 6 0 -5.271761 -0.946249 0.173244 20 6 0 -4.761802 -0.448897 -2.146728 21 6 0 -3.273827 2.445869 1.406109 22 6 0 2.401169 -1.189159 2.394516 23 6 0 -5.660465 -0.789921 -1.148815 24 6 0 3.961482 -0.574993 0.488681 25 6 0 -2.963042 3.608045 -0.300691 26 6 0 5.147300 -0.667917 1.228097 27 6 0 4.015777 -0.122119 -0.835240 28 6 0 6.361372 -0.307441 0.665603 29 6 0 5.226184 0.239278 -1.407630 30 6 0 6.402987 0.149085 -0.656890 31 6 0 7.661389 0.522227 -1.245576 32 1 0 -1.530173 -1.985190 1.038831 33 1 0 -0.318859 1.128060 1.100292 34 1 0 -1.690836 0.404720 1.980786 35 1 0 -0.106671 -2.071762 -1.670549 36 1 0 -1.762968 -2.646162 -1.370736 37 1 0 -0.385890 -3.465410 -0.607114 38 1 0 -1.007176 1.226951 -1.351370 39 1 0 -2.700783 0.003015 -2.562541 40 1 0 -5.980664 -1.210165 0.947687 41 1 0 -5.109329 -0.338276 -3.166641 42 1 0 -3.641033 1.995441 2.317831 43 1 0 3.078628 -1.157031 3.234637 44 1 0 -3.084654 4.365024 -1.061752 45 1 0 5.127632 -1.037448 2.247891 46 1 0 3.095200 -0.057276 -1.403576 47 1 0 7.278747 -0.382234 1.238570 48 1 0 5.267624 0.592346 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723049 4.678975 0.000000 4 O 4.542649 4.240034 6.293558 0.000000 5 N 4.969739 3.350236 6.052362 2.987907 0.000000 6 N 2.561670 5.332060 8.679636 3.081407 4.854364 7 N 5.886810 4.476615 6.310543 2.866059 1.348617 8 N 7.035495 4.485491 5.892128 4.818868 2.187284 9 N 9.349405 12.822062 15.728342 9.488529 11.195470 10 C 3.804281 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566915 2.870809 6.372482 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829037 14 C 3.956149 4.172807 6.377731 2.799783 5.006340 15 C 1.746747 4.157369 7.813506 2.987871 4.299694 16 C 5.211783 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610054 2.753478 3.645574 18 C 2.536693 6.244602 9.935619 4.328056 5.669027 19 C 6.519921 2.337806 2.341775 4.861211 4.316178 20 C 7.362225 4.107718 2.351574 4.142671 4.605199 21 C 5.809642 3.367900 5.782815 4.225854 1.342881 22 C 1.716806 5.992034 10.115682 5.054757 5.811236 23 C 7.466653 3.589918 1.338451 4.991813 4.860077 24 C 3.983416 7.622750 11.090073 5.126003 6.663011 25 C 7.005421 4.981725 6.184907 4.081594 2.085482 26 C 4.705202 8.715027 12.394940 6.497350 7.808614 27 C 4.970296 8.032276 11.015264 4.836769 6.740863 28 C 6.079880 9.987003 13.495267 7.421592 8.845357 29 C 6.288640 9.395393 12.235309 6.015403 7.915672 30 C 6.759823 10.292425 13.422921 7.214646 8.892861 31 C 8.194242 11.690387 14.688099 8.451428 10.151112 32 H 2.793712 2.403866 6.051809 3.302107 4.047823 33 H 3.273673 3.865686 7.412431 2.531468 2.079010 34 H 3.199760 2.277828 6.434237 3.347908 2.061010 35 H 4.393192 4.995815 6.931916 2.490734 5.181118 36 H 4.824828 4.002488 5.448203 3.092615 5.134729 37 H 3.899068 4.710859 7.070237 3.825009 5.915945 38 H 5.158961 4.537574 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922841 40 H 6.935436 2.581014 2.606577 5.831135 4.981811 41 H 8.315991 5.190557 2.588100 4.773247 5.439613 42 H 5.661338 2.944479 5.835781 4.871664 2.129410 43 H 2.453882 6.796445 11.073655 6.086763 6.607569 44 H 7.963897 5.981781 6.604978 4.685672 3.126034 45 H 4.432967 8.691972 12.632994 6.992754 8.047775 46 H 4.894651 7.403091 10.085791 3.900428 6.063353 47 H 6.784592 10.851981 14.493273 8.464245 9.762395 48 H 7.113973 9.871686 12.354606 6.178091 8.226039 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902688 12.985838 0.000000 10 C 3.205334 2.970248 4.412350 10.351130 0.000000 11 C 2.485347 4.469583 5.834876 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410777 1.547610 13 C 4.643620 3.297737 4.153435 11.780600 1.531774 14 C 2.987988 5.397709 6.898505 10.049437 2.544864 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508534 4.078383 4.235176 12.891532 2.562598 17 C 5.449506 3.635230 4.542406 12.150148 2.549900 18 C 1.380016 6.078980 7.825437 6.863329 4.397177 19 C 6.835043 4.972001 4.698892 14.184700 3.855128 20 C 6.786619 4.604021 4.979342 13.503164 3.841003 21 C 6.079027 2.198654 1.320684 12.456338 3.526874 22 C 2.314560 6.480227 7.924113 7.766402 4.755467 23 C 7.359868 5.167328 5.032488 14.436644 4.321898 24 C 2.458056 6.843446 8.752893 5.388561 5.513378 25 C 6.515967 1.322263 1.354851 12.049974 4.072481 26 C 3.737740 8.043851 9.864840 4.831551 6.804801 27 C 2.835347 6.651580 8.744749 4.834892 5.564806 28 C 4.874566 8.926796 10.836643 3.508616 7.905926 29 C 4.219616 7.691460 9.824784 3.511103 6.863623 30 C 5.067176 8.769300 10.818397 2.596150 7.931468 31 C 6.471570 9.924002 11.998215 1.157623 9.260206 32 H 3.327837 4.937880 5.917098 10.937141 2.141791 33 H 3.002261 2.717935 4.206459 9.429677 2.157012 34 H 3.964619 3.301471 3.915742 11.013561 2.200144 35 H 2.736640 5.324764 7.090366 9.246022 2.805021 36 H 4.026037 5.483468 6.792490 11.004283 2.764258 37 H 3.218078 6.405813 7.851947 10.085264 3.493644 38 H 3.784053 2.055598 4.157045 9.697103 1.936053 39 H 5.210004 3.597031 4.929366 11.436015 2.718803 40 H 7.577496 5.771733 5.173974 15.033768 4.716348 41 H 7.525433 5.224022 5.630700 13.908285 4.716928 42 H 6.375717 3.225888 2.152638 13.013034 3.915697 43 H 3.356720 7.309258 8.648362 7.730723 5.766030 44 H 7.252700 2.101675 2.149234 12.298735 4.911050 45 H 4.091023 8.444835 10.107100 5.636526 7.095207 46 H 2.457839 5.881229 8.038428 5.657044 4.774000 47 H 5.840957 9.887245 11.734361 3.484614 8.890317 48 H 4.855247 7.832880 10.030397 3.488474 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393057 3.865564 4.488808 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397535 5.873518 4.266990 2.215827 19 C 4.443188 4.373028 2.449141 4.878712 5.823146 20 C 4.715153 4.820695 2.436212 4.643477 6.139192 21 C 4.798983 2.529501 3.432435 6.006826 5.383483 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177276 6.507903 24 C 4.935173 5.536404 7.009761 5.305167 3.583005 25 C 5.598198 3.471374 4.013392 6.513565 6.174338 26 C 6.157033 6.686688 8.308601 6.563299 4.720353 27 C 5.212391 5.775205 7.007560 5.349930 4.119445 28 C 7.349310 7.819766 9.410527 7.634252 5.969769 29 C 6.575059 7.053784 8.279941 6.615466 5.505195 30 C 7.528947 7.979815 9.398251 7.657092 6.297704 31 C 8.912520 9.315690 10.705811 8.968462 7.718096 32 H 1.095536 2.816882 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176297 2.632276 34 H 2.720489 1.090097 2.898702 4.205175 3.013708 35 H 2.156734 4.157007 3.525814 1.090357 2.726636 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754804 3.745021 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164356 5.043938 3.425743 5.676774 6.473867 41 H 5.594658 5.741794 3.423487 5.334121 6.994420 42 H 4.941534 2.862908 3.749441 6.235341 5.514704 43 H 4.949763 5.344546 7.149276 5.826937 3.494838 44 H 6.458259 4.454274 4.801486 7.240105 7.034434 45 H 6.335086 6.866050 8.578386 6.859841 4.841217 46 H 4.560333 5.158804 6.151005 4.602037 3.712583 47 H 8.289510 8.732520 10.400809 8.605173 6.867504 48 H 7.044920 7.487023 8.529243 6.954247 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765453 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394144 4.197548 6.839902 4.125307 4.818339 22 C 6.637263 7.242007 1.368109 7.991678 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897046 7.742085 1.474970 9.246086 9.113559 25 C 4.527223 4.172296 7.361977 5.128000 4.806471 26 C 9.113408 9.103342 2.508848 10.476020 10.470325 27 C 8.079067 7.506717 2.481873 9.378411 8.881028 28 C 10.306388 10.094893 3.779219 11.661057 11.474066 29 C 9.400936 8.676614 3.761310 10.682298 10.038910 30 C 10.435763 9.905001 4.267204 11.755366 11.279615 31 C 11.788896 11.129896 5.705713 13.093351 12.493631 32 H 2.764009 3.827945 4.316423 3.978457 4.790763 33 H 4.121786 4.472361 3.626690 5.449166 5.724480 34 H 2.942639 4.214239 4.642650 4.232653 5.214966 35 H 4.577622 3.786321 4.055876 5.598617 4.952845 36 H 3.417941 2.943272 5.331433 4.193472 3.797781 37 H 4.595754 4.579258 4.296012 5.552194 5.533385 38 H 3.969432 2.874381 4.901448 5.023338 4.187872 39 H 3.352741 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323624 4.699975 7.061412 3.988993 5.211833 43 H 7.551034 8.276480 2.211950 8.896379 9.535874 44 H 5.402222 4.693541 8.106451 5.875224 5.211893 45 H 9.239824 9.497022 2.735936 10.604709 10.837895 46 H 7.305299 6.537643 2.666694 8.560530 7.901779 47 H 11.245065 11.129996 4.657203 12.608262 12.507577 48 H 9.738722 8.758987 4.631820 10.965081 10.087365 21 22 23 24 25 21 C 0.000000 22 C 6.811458 0.000000 23 C 4.763824 8.815018 0.000000 24 C 7.894110 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228529 8.128342 0.000000 26 C 8.980129 3.028772 11.066724 1.400548 9.295089 27 C 8.047144 3.765217 9.704327 1.400289 7.931190 28 C 10.048189 4.410189 12.167558 2.421230 10.159205 29 C 9.221516 4.947469 10.938253 2.420434 8.923975 30 C 10.157357 5.207353 12.109939 2.792413 9.990685 31 C 11.415374 6.621859 13.386669 4.230939 11.103765 32 H 4.775930 4.234029 4.824291 5.696455 5.927201 33 H 3.249920 3.800405 6.104907 4.647126 3.886487 34 H 2.646206 4.410910 5.194182 5.927471 4.133393 35 H 6.317095 4.857263 5.723631 4.842774 6.503504 36 H 5.993526 5.800002 4.322657 6.365258 6.457575 37 H 6.880150 4.686022 5.939092 5.334316 7.534544 38 H 3.771890 5.611245 5.075618 5.596459 3.255602 39 H 4.695327 7.212740 3.374476 7.350498 4.263917 40 H 4.572057 8.505815 2.162048 9.972984 5.820621 41 H 5.659557 9.383925 2.139944 9.782486 5.328571 42 H 1.081186 6.830502 4.884054 8.231109 3.149098 43 H 7.528485 1.079716 9.783720 2.942529 8.467955 44 H 3.131976 8.537505 5.763319 8.743892 1.080287 45 H 9.133816 2.734614 11.312910 2.160692 9.671343 46 H 7.397605 4.023474 8.789957 2.144554 7.166117 47 H 10.926255 5.077214 13.163929 3.406425 11.098914 48 H 9.545822 5.889415 11.089647 3.405707 9.021121 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755064 4.909002 6.846539 6.150375 7.016359 34 H 6.962556 6.385373 8.189928 7.704148 8.516610 35 H 6.162559 4.636100 7.099719 5.818022 6.952360 36 H 7.643245 6.328621 8.696045 7.561441 8.660590 37 H 6.466078 5.532116 7.557653 6.772069 7.691288 38 H 6.936984 5.226513 7.792178 6.311375 7.520281 39 H 8.741367 6.936238 9.624965 8.014141 9.302230 40 H 11.144696 10.212321 12.378220 11.543043 12.560933 41 H 11.163369 9.420706 12.093966 10.500025 11.792786 42 H 9.247474 8.547084 10.396212 9.777050 10.636744 43 H 2.923155 4.302696 4.254191 5.302105 5.282166 44 H 9.916600 8.402492 10.679096 9.285012 10.390062 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339933 3.341165 0.000000 34 H 9.893802 2.573861 1.783483 0.000000 35 H 8.200740 3.061796 4.238095 4.687728 0.000000 36 H 9.943484 2.509401 4.736685 4.532746 1.778523 37 H 9.003754 2.491901 4.900989 4.835081 1.775137 38 H 8.697807 4.037876 2.548373 3.499531 3.434282 39 H 10.458422 4.277052 4.511722 4.671529 3.439443 40 H 13.925415 4.518389 6.127530 4.698699 6.488552 41 H 12.943036 5.762698 6.580688 6.223676 5.501804 42 H 11.942067 4.683695 3.643019 2.539146 6.703807 43 H 6.625248 5.171891 4.617358 5.172910 5.919773 44 H 11.413953 6.866883 4.775143 5.184956 7.118372 45 H 4.588771 6.832745 5.972493 6.974431 6.619811 46 H 4.605526 5.574611 4.396610 5.879922 3.792282 47 H 2.671225 8.955804 7.747498 9.034578 8.115533 48 H 2.672553 8.056062 6.631184 8.241827 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791468 0.000000 39 H 3.052546 4.605691 2.415214 0.000000 40 H 5.022562 6.229368 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751084 2.506493 4.295010 42 H 6.219094 6.998010 4.581573 5.354611 4.198461 43 H 6.846023 5.664853 6.588523 8.267683 9.343647 44 H 7.141362 8.294920 3.774558 4.628914 6.596017 45 H 7.947502 6.666707 7.464453 9.246994 11.185464 46 H 5.505017 4.936367 4.299007 5.911028 9.446105 47 H 9.679177 8.465175 8.829144 10.685873 13.288418 48 H 7.813025 7.194281 6.398713 7.991237 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138531 0.000000 43 H 10.425419 7.478800 0.000000 44 H 5.536325 4.164860 9.324060 0.000000 45 H 11.601783 9.278620 2.277363 10.372178 0.000000 46 H 8.396526 7.964882 4.766839 7.606851 4.292403 47 H 13.148089 11.227632 4.714402 11.628758 2.464818 48 H 10.444470 10.192810 6.321579 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962362376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 820 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000084 -0.000002947 -0.000001580 2 9 -0.000000038 -0.000002283 -0.000001027 3 9 0.000000069 0.000001150 -0.000001405 4 8 0.000000006 0.000001315 0.000000452 5 7 -0.000000504 -0.000001126 0.000002166 6 7 -0.000000060 -0.000000184 -0.000000805 7 7 -0.000000207 0.000000097 0.000003140 8 7 -0.000000160 -0.000001095 0.000004001 9 7 -0.000000009 0.000002425 0.000001576 10 6 0.000000069 0.000000037 -0.000000195 11 6 0.000000054 -0.000000302 -0.000001734 12 6 0.000000045 -0.000001302 0.000000959 13 6 -0.000000116 0.000000280 -0.000000357 14 6 0.000000182 0.000000955 -0.000002769 15 6 0.000000173 -0.000000984 -0.000001607 16 6 0.000000263 -0.000000774 -0.000001087 17 6 0.000000078 0.000001810 -0.000000396 18 6 0.000000110 -0.000001021 -0.000000745 19 6 -0.000000155 -0.000000602 -0.000001393 20 6 0.000000233 0.000002121 -0.000000721 21 6 -0.000000107 -0.000001763 0.000002718 22 6 -0.000000050 -0.000002628 -0.000001187 23 6 0.000000165 0.000000883 -0.000000876 24 6 0.000000007 -0.000000351 -0.000000301 25 6 -0.000000249 0.000000084 0.000004124 26 6 -0.000000073 -0.000000994 -0.000000424 27 6 0.000000036 0.000001191 0.000000204 28 6 -0.000000149 -0.000000389 0.000000163 29 6 0.000000006 0.000001933 0.000000688 30 6 0.000000046 0.000001100 0.000000641 31 6 0.000000139 0.000002218 0.000001037 32 1 0.000000041 -0.000001326 -0.000002196 33 1 -0.000000126 -0.000001270 0.000001437 34 1 -0.000000184 -0.000002434 0.000000511 35 1 0.000000244 0.000001892 -0.000002265 36 1 0.000000266 0.000001394 -0.000002998 37 1 0.000000293 0.000000646 -0.000003884 38 1 0.000000003 0.000001468 0.000001498 39 1 0.000000120 0.000002719 -0.000000009 40 1 0.000000061 -0.000001530 -0.000001548 41 1 0.000000189 0.000003240 -0.000000543 42 1 -0.000000317 -0.000002943 0.000002168 43 1 -0.000000112 -0.000003510 -0.000001048 44 1 -0.000000296 0.000000995 0.000004974 45 1 -0.000000036 -0.000002214 -0.000000750 46 1 0.000000080 0.000001808 0.000000218 47 1 -0.000000027 -0.000000929 0.000000117 48 1 0.000000079 0.000003138 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000051 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.91D-11 DEPred=-5.84D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.68883871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Quartic linear search produced a step of -0.41673. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 -0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 0.00000 2.12597 A53 2.08888 0.00000 -0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 0.00000 -0.00000 2.10381 A80 2.08965 0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 -0.00000 0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 -0.00000 0.00000 -0.00000 -0.79971 D7 1.32431 0.00000 -0.00000 0.00000 0.00000 1.32431 D8 3.02912 0.00000 0.00001 0.00000 0.00001 3.02913 D9 0.01535 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.474915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575288 2.611109 2 9 0 -3.549015 -0.892827 1.752685 3 9 0 -6.948405 -0.977033 -1.461326 4 8 0 -0.786725 0.285430 -1.240532 5 7 0 -2.176574 2.001762 0.771956 6 7 0 1.562166 -1.048761 0.241943 7 7 0 -1.970193 2.735662 -0.340503 8 7 0 -3.793246 3.475016 0.761706 9 7 0 8.674541 0.822544 -1.718246 10 6 0 -1.503634 -0.190089 -0.129149 11 6 0 -0.871357 -1.552361 0.278025 12 6 0 -1.367117 0.826948 1.029339 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777682 -2.496306 -0.923308 15 6 0 0.491059 -1.368095 0.895005 16 6 0 -3.933644 -0.747348 0.463658 17 6 0 -3.427258 -0.257161 -1.801621 18 6 0 2.658344 -0.942791 1.073574 19 6 0 -5.271762 -0.946248 0.173248 20 6 0 -4.761808 -0.448902 -2.146727 21 6 0 -3.273805 2.445883 1.406123 22 6 0 2.401164 -1.189170 2.394512 23 6 0 -5.660470 -0.789924 -1.148810 24 6 0 3.961479 -0.574992 0.488682 25 6 0 -2.963031 3.608053 -0.300681 26 6 0 5.147293 -0.667892 1.228108 27 6 0 4.015778 -0.122138 -0.835246 28 6 0 6.361365 -0.307415 0.665615 29 6 0 5.226186 0.239260 -1.407633 30 6 0 6.402985 0.149091 -0.656885 31 6 0 7.661387 0.522235 -1.245568 32 1 0 -1.530175 -1.985196 1.038820 33 1 0 -0.318856 1.128054 1.100284 34 1 0 -1.690832 0.404715 1.980779 35 1 0 -0.106672 -2.071761 -1.670560 36 1 0 -1.762969 -2.646164 -1.370748 37 1 0 -0.385890 -3.465411 -0.607128 38 1 0 -1.007181 1.226948 -1.351378 39 1 0 -2.700791 0.003009 -2.562545 40 1 0 -5.980663 -1.210163 0.947693 41 1 0 -5.109338 -0.338284 -3.166639 42 1 0 -3.641004 1.995459 2.317850 43 1 0 3.078622 -1.157049 3.234635 44 1 0 -3.084645 4.365034 -1.061740 45 1 0 5.127622 -1.037404 2.247908 46 1 0 3.095205 -0.057312 -1.403588 47 1 0 7.278737 -0.382189 1.238590 48 1 0 5.267629 0.592313 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969741 3.350235 6.052367 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854357 7 N 5.886816 4.476611 6.310542 2.866058 1.348617 8 N 7.035493 4.485503 5.892167 4.818878 2.187283 9 N 9.349406 12.822058 15.728348 9.488532 11.195462 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818292 12 C 3.566917 2.870808 6.372483 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172813 6.377733 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987875 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244597 9.935619 4.328061 5.669021 19 C 6.519915 2.337805 2.341775 4.861211 4.316180 20 C 7.362222 4.107718 2.351574 4.142671 4.605204 21 C 5.809639 3.367912 5.782845 4.225862 1.342880 22 C 1.716806 5.992028 10.115678 5.054763 5.811233 23 C 7.466649 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622745 11.090074 5.126007 6.663003 25 C 7.005423 4.981728 6.184927 4.081600 2.085482 26 C 4.705203 8.715018 12.394940 6.497351 7.808595 27 C 4.970297 8.032275 11.015269 4.836776 6.740866 28 C 6.079881 9.986994 13.495268 7.421593 8.845338 29 C 6.288641 9.395392 12.235315 6.015410 7.915673 30 C 6.759824 10.292421 13.422925 7.214649 8.892852 31 C 8.194243 11.690382 14.688104 8.451432 10.151103 32 H 2.793711 2.403868 6.051805 3.302107 4.047824 33 H 3.273678 3.865684 7.412433 2.531469 2.079010 34 H 3.199759 2.277825 6.434236 3.347908 2.061010 35 H 4.393192 4.995819 6.931920 2.490732 5.181116 36 H 4.824826 4.002497 5.448207 3.092613 5.134732 37 H 3.899064 4.710866 7.070240 3.825007 5.915945 38 H 5.158967 4.537573 6.337805 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922846 40 H 6.935429 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773247 5.439619 42 H 5.661332 2.944498 5.835819 4.871673 2.129410 43 H 2.453881 6.796437 11.073650 6.086770 6.607569 44 H 7.963900 5.981783 6.604997 4.685678 3.126034 45 H 4.432968 8.691961 12.632993 6.992754 8.047748 46 H 4.894652 7.403094 10.085798 3.900440 6.063368 47 H 6.784592 10.851970 14.493273 8.464244 9.762371 48 H 7.113974 9.871686 12.354614 6.178098 8.226047 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902686 12.985818 0.000000 10 C 3.205333 2.970247 4.412362 10.351130 0.000000 11 C 2.485347 4.469581 5.834886 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410770 1.547609 13 C 4.643621 3.297735 4.153458 11.780603 1.531774 14 C 2.987991 5.397707 6.898521 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508533 4.078379 4.235198 12.891532 2.562598 17 C 5.449508 3.635230 4.542437 12.150154 2.549900 18 C 1.380016 6.078979 7.825426 6.863330 4.397177 19 C 6.835043 4.971998 4.698922 14.184702 3.855128 20 C 6.786621 4.604021 4.979380 13.503172 3.841003 21 C 6.079019 2.198654 1.320684 12.456319 3.526884 22 C 2.314560 6.480230 7.924103 7.766404 4.755468 23 C 7.359869 5.167326 5.032525 14.436650 4.321898 24 C 2.458056 6.843443 8.752877 5.388561 5.513377 25 C 6.515963 1.322263 1.354851 12.049964 4.072487 26 C 3.737742 8.043838 9.864809 4.831550 6.804797 27 C 2.835344 6.651590 8.744749 4.834892 5.564809 28 C 4.874567 8.926783 10.836611 3.508616 7.905923 29 C 4.219614 7.691467 9.824780 3.511104 6.863625 30 C 5.067176 8.769297 10.818378 2.596150 7.931467 31 C 6.471570 9.923998 11.998195 1.157623 9.260206 32 H 3.327837 4.937879 5.917110 10.937141 2.141791 33 H 3.002251 2.717938 4.206454 9.429667 2.157013 34 H 3.964611 3.301471 3.915742 11.013552 2.200144 35 H 2.736644 5.324761 7.090379 9.246025 2.805020 36 H 4.026039 5.483466 6.792513 11.004285 2.764259 37 H 3.218080 6.405811 7.851962 10.085264 3.493645 38 H 3.784054 2.055597 4.157053 9.697106 1.936053 39 H 5.210008 3.597032 4.929395 11.436024 2.718803 40 H 7.577494 5.771729 5.174001 15.033767 4.716348 41 H 7.525436 5.224023 5.630741 13.908295 4.716928 42 H 6.375707 3.225888 2.152638 13.013011 3.915709 43 H 3.356720 7.309264 8.648351 7.730726 5.766032 44 H 7.252698 2.101676 2.149233 12.298728 4.911056 45 H 4.091027 8.444814 10.107058 5.636525 7.095203 46 H 2.457835 5.881251 8.038445 5.657044 4.774007 47 H 5.840959 9.887226 11.734320 3.484613 8.890312 48 H 4.855244 7.832896 10.030404 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397529 5.873518 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878717 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798991 2.529501 3.432455 6.006839 5.383481 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536396 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013403 6.513572 6.174339 26 C 6.157036 6.686672 8.308599 6.563308 4.720355 27 C 5.212389 5.775206 7.007564 5.349924 4.119444 28 C 7.349312 7.819751 9.410525 7.634259 5.969770 29 C 6.575058 7.053783 8.279945 6.615461 5.505194 30 C 7.528947 7.979807 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705812 8.968463 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043937 3.425743 5.676780 6.473864 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941544 2.862908 3.749465 6.235357 5.514701 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458264 4.454275 4.801497 7.240113 7.034435 45 H 6.335091 6.866029 8.578383 6.859856 4.841221 46 H 4.560329 5.158814 6.151012 4.602023 3.712580 47 H 8.289513 8.732502 10.400806 8.605183 6.867505 48 H 7.044916 7.487027 8.529248 6.954237 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394165 4.197573 6.839889 4.125333 4.818369 22 C 6.637258 7.242008 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527232 4.172315 7.361971 5.128013 4.806493 26 C 9.113402 9.103344 2.508848 10.476017 10.470327 27 C 8.079069 7.506724 2.481873 9.378413 8.881035 28 C 10.306383 10.094896 3.779219 11.661054 11.474069 29 C 9.400937 8.676621 3.761310 10.682301 10.038918 30 C 10.435761 9.905006 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093351 12.493638 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472364 3.626683 5.449166 5.724482 34 H 2.942637 4.214239 4.642641 4.232651 5.214966 35 H 4.577627 3.786322 4.055879 5.598622 4.952848 36 H 3.417949 2.943271 5.331435 4.193480 3.797782 37 H 4.595759 4.579258 4.296013 5.552200 5.533386 38 H 3.969432 2.874382 4.901452 5.023338 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323652 4.700003 7.061396 3.989027 5.211867 43 H 7.551029 8.276481 2.211950 8.896373 9.535873 44 H 5.402230 4.693559 8.106448 5.875236 5.211915 45 H 9.239817 9.497023 2.735936 10.604703 10.837896 46 H 7.305304 6.537652 2.666694 8.560535 7.901788 47 H 11.245059 11.129997 4.657203 12.608257 12.507580 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763854 8.815015 0.000000 24 C 7.894094 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228547 8.128334 0.000000 26 C 8.980099 3.028771 11.066724 1.400548 9.295067 27 C 8.047142 3.765219 9.704331 1.400289 7.931196 28 C 10.048159 4.410189 12.167558 2.421230 10.159182 29 C 9.221511 4.947472 10.938259 2.420435 8.923979 30 C 10.157339 5.207354 12.109942 2.792413 9.990674 31 C 11.415355 6.621861 13.386673 4.230940 11.103754 32 H 4.775941 4.234028 4.824286 5.696455 5.927207 33 H 3.249914 3.800403 6.104909 4.647116 3.886485 34 H 2.646205 4.410904 5.194182 5.927461 4.133393 35 H 6.317105 4.857265 5.723635 4.842778 6.503510 36 H 5.993545 5.800001 4.322662 6.365260 6.457587 37 H 6.880162 4.686020 5.939095 5.334317 7.534552 38 H 3.771896 5.611251 5.075619 5.596462 3.255607 39 H 4.695350 7.212743 3.374476 7.350504 4.263936 40 H 4.572079 8.505808 2.162048 9.972980 5.820632 41 H 5.659587 9.383926 2.139944 9.782491 5.328595 42 H 1.081186 6.830486 4.884090 8.231089 3.149098 43 H 7.528473 1.079716 9.783716 2.942530 8.467953 44 H 3.131976 8.537504 5.763336 8.743886 1.080287 45 H 9.133776 2.734611 11.312908 2.160692 9.671311 46 H 7.397618 4.023477 8.789964 2.144554 7.166138 47 H 10.926216 5.077213 13.163928 3.406425 11.098883 48 H 9.545826 5.889418 11.089654 3.405707 9.021134 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143347 8.076549 7.522085 8.388422 33 H 5.755045 4.909003 6.846521 6.150373 7.016349 34 H 6.962539 6.385372 8.189912 7.704145 8.516601 35 H 6.162570 4.636095 7.099728 5.818017 6.952363 36 H 7.643253 6.328616 8.696052 7.561437 8.660592 37 H 6.466089 5.532105 7.557662 6.772060 7.691288 38 H 6.936981 5.226523 7.792175 6.311383 7.520283 39 H 8.741371 6.936247 9.624970 8.014150 9.302237 40 H 11.144689 10.212322 12.378214 11.543044 12.560931 41 H 11.163374 9.420714 12.093972 10.500034 11.792794 42 H 9.247440 8.547079 10.396177 9.777041 10.636721 43 H 2.923153 4.302700 4.254191 5.302109 5.282169 44 H 9.916580 8.402502 10.679075 9.285019 10.390054 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339923 3.341167 0.000000 34 H 9.893793 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238090 4.687726 0.000000 36 H 9.943486 2.509400 4.736685 4.532748 1.778523 37 H 9.003754 2.491901 4.900986 4.835081 1.775137 38 H 8.697809 4.037876 2.548375 3.499531 3.434279 39 H 10.458430 4.277047 4.511724 4.671529 3.439441 40 H 13.925414 4.518387 6.127529 4.698697 6.488557 41 H 12.943046 5.762692 6.580691 6.223677 5.501805 42 H 11.942043 4.683708 3.643011 2.539145 6.703819 43 H 6.625251 5.171890 4.617359 5.172905 5.919774 44 H 11.413944 6.866888 4.775142 5.184956 7.118379 45 H 4.588770 6.832750 5.972468 6.974409 6.619828 46 H 4.605526 5.574606 4.396621 5.879929 3.792267 47 H 2.671225 8.955807 7.747476 9.034557 8.115545 48 H 2.672553 8.056059 6.631188 8.241828 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415216 0.000000 40 H 5.022571 6.229374 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219119 6.998026 4.581579 5.354636 4.198494 43 H 6.846022 5.664849 6.588531 8.267687 9.343639 44 H 7.141374 8.294928 3.774564 4.628934 6.596026 45 H 7.947517 6.666728 7.464446 9.246998 11.185456 46 H 5.505005 4.936345 4.299025 5.911039 9.446109 47 H 9.679187 8.465189 8.829139 10.685878 13.288411 48 H 7.813017 7.194265 6.398725 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138565 0.000000 43 H 10.425420 7.478782 0.000000 44 H 5.536350 4.164860 9.324060 0.000000 45 H 11.601786 9.278575 2.277355 10.372148 0.000000 46 H 8.396536 7.964891 4.766845 7.606876 4.292403 47 H 13.148094 11.227589 4.714400 11.628729 2.464817 48 H 10.444481 10.192809 6.321585 9.266685 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956028637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3137 2897. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000057 -0.000002931 -0.000001659 2 9 -0.000000061 -0.000002282 -0.000001139 3 9 0.000000078 0.000001154 -0.000001394 4 8 0.000000031 0.000001372 0.000000389 5 7 -0.000000159 -0.000001019 0.000002226 6 7 0.000000116 -0.000000251 -0.000000956 7 7 -0.000000135 0.000000214 0.000003413 8 7 -0.000000464 -0.000001103 0.000003816 9 7 -0.000000010 0.000002550 0.000001543 10 6 -0.000000068 0.000000022 -0.000000095 11 6 0.000000046 -0.000000357 -0.000001689 12 6 -0.000000112 -0.000001222 0.000001030 13 6 -0.000000072 0.000000287 -0.000000549 14 6 0.000000191 0.000000955 -0.000002782 15 6 0.000000024 -0.000001017 -0.000001389 16 6 0.000000122 -0.000000791 -0.000000996 17 6 0.000000208 0.000001799 -0.000000231 18 6 0.000000026 -0.000001061 -0.000000756 19 6 0.000000104 -0.000000601 -0.000001195 20 6 0.000000161 0.000002116 -0.000000703 21 6 -0.000000078 -0.000002014 0.000002654 22 6 -0.000000045 -0.000002568 -0.000001175 23 6 0.000000110 0.000000888 -0.000001032 24 6 -0.000000038 -0.000000297 -0.000000345 25 6 -0.000000234 0.000000077 0.000004069 26 6 -0.000000062 -0.000001101 -0.000000409 27 6 0.000000024 0.000001264 0.000000234 28 6 -0.000000061 -0.000000419 0.000000265 29 6 -0.000000140 0.000001966 0.000000649 30 6 -0.000000056 0.000001154 0.000000686 31 6 0.000000300 0.000002034 0.000001014 32 1 0.000000102 -0.000001303 -0.000002230 33 1 -0.000000170 -0.000001329 0.000001391 34 1 -0.000000127 -0.000002387 0.000000461 35 1 0.000000244 0.000001889 -0.000002262 36 1 0.000000267 0.000001417 -0.000002999 37 1 0.000000274 0.000000640 -0.000003869 38 1 -0.000000011 0.000001446 0.000001458 39 1 0.000000118 0.000002732 -0.000000023 40 1 0.000000020 -0.000001533 -0.000001581 41 1 0.000000167 0.000003250 -0.000000568 42 1 -0.000000331 -0.000002928 0.000002213 43 1 -0.000000108 -0.000003496 -0.000001040 44 1 -0.000000285 0.000000989 0.000004958 45 1 -0.000000039 -0.000002269 -0.000000774 46 1 0.000000098 0.000001838 0.000000239 47 1 -0.000000004 -0.000000959 0.000000081 48 1 0.000000097 0.000003188 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001451 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 0.000000073 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 3.68D-11 DEPred=-1.47D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.34765212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 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 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.066400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575262 2.611122 2 9 0 -3.549019 -0.892831 1.752685 3 9 0 -6.948396 -0.977033 -1.461340 4 8 0 -0.786718 0.285436 -1.240517 5 7 0 -2.176583 2.001767 0.771960 6 7 0 1.562170 -1.048760 0.241950 7 7 0 -1.970190 2.735671 -0.340494 8 7 0 -3.793287 3.474986 0.761669 9 7 0 8.674543 0.822529 -1.718263 10 6 0 -1.503632 -0.190083 -0.129137 11 6 0 -0.871354 -1.552353 0.278041 12 6 0 -1.367123 0.826956 1.029350 13 6 0 -2.977645 -0.400922 -0.488530 14 6 0 -0.777680 -2.496304 -0.923288 15 6 0 0.491064 -1.368084 0.895017 16 6 0 -3.933643 -0.747351 0.463657 17 6 0 -3.427248 -0.257155 -1.801618 18 6 0 2.658349 -0.942785 1.073578 19 6 0 -5.271760 -0.946252 0.173241 20 6 0 -4.761797 -0.448897 -2.146730 21 6 0 -3.273841 2.445863 1.406099 22 6 0 2.401172 -1.189149 2.394519 23 6 0 -5.660463 -0.789923 -1.148818 24 6 0 3.961484 -0.574993 0.488680 25 6 0 -2.963047 3.608042 -0.300697 26 6 0 5.147305 -0.667937 1.228089 27 6 0 4.015775 -0.122101 -0.835235 28 6 0 6.361377 -0.307464 0.665593 29 6 0 5.226183 0.239293 -1.407626 30 6 0 6.402989 0.149081 -0.656894 31 6 0 7.661391 0.522221 -1.245582 32 1 0 -1.530171 -1.985186 1.038839 33 1 0 -0.318864 1.128065 1.100299 34 1 0 -1.690841 0.404724 1.980790 35 1 0 -0.106671 -2.071761 -1.670543 36 1 0 -1.762968 -2.646164 -1.370726 37 1 0 -0.385888 -3.465407 -0.607104 38 1 0 -1.007173 1.226954 -1.351364 39 1 0 -2.700779 0.003018 -2.562539 40 1 0 -5.980664 -1.210170 0.947682 41 1 0 -5.109323 -0.338275 -3.166644 42 1 0 -3.641053 1.995431 2.317816 43 1 0 3.078632 -1.157017 3.234639 44 1 0 -3.084657 4.365020 -1.061759 45 1 0 5.127640 -1.037483 2.247877 46 1 0 3.095196 -0.057243 -1.403564 47 1 0 7.278755 -0.382273 1.238553 48 1 0 5.267619 0.592376 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429354 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969739 3.350239 6.052361 2.987906 0.000000 6 N 2.561670 5.332062 8.679636 3.081406 4.854369 7 N 5.886807 4.476620 6.310547 2.866060 1.348617 8 N 7.035497 4.485488 5.892109 4.818862 2.187284 9 N 9.349405 12.822067 15.728339 9.488528 11.195479 10 C 3.804280 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347195 2.385509 3.818292 12 C 3.566914 2.870810 6.372481 2.404665 1.449709 13 C 4.982559 2.364633 4.128575 2.415933 2.829037 14 C 3.956149 4.172802 6.377728 2.799785 5.006340 15 C 1.746747 4.157370 7.813508 2.987869 4.299695 16 C 5.211786 1.353031 3.584286 3.724782 3.277188 17 C 6.212561 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244606 9.935620 4.328054 5.669032 19 C 6.519925 2.337805 2.341775 4.861211 4.316179 20 C 7.362227 4.107718 2.351574 4.142671 4.605197 21 C 5.809645 3.367896 5.782800 4.225849 1.342881 22 C 1.716806 5.992039 10.115684 5.054754 5.811238 23 C 7.466657 3.589918 1.338451 4.991813 4.860076 24 C 3.983416 7.622755 11.090072 5.126001 6.663018 25 C 7.005420 4.981726 6.184901 4.081590 2.085483 26 C 4.705203 8.715035 12.394941 6.497350 7.808630 27 C 4.970295 8.032277 11.015261 4.836763 6.740860 28 C 6.079880 9.987010 13.495267 7.421593 8.845373 29 C 6.288639 9.395395 12.235305 6.015399 7.915671 30 C 6.759822 10.292430 13.422919 7.214644 8.892869 31 C 8.194242 11.690392 14.688097 8.451428 10.151121 32 H 2.793713 2.403864 6.051812 3.302107 4.047822 33 H 3.273670 3.865687 7.412431 2.531468 2.079010 34 H 3.199762 2.277829 6.434236 3.347908 2.061010 35 H 4.393193 4.995810 6.931911 2.490736 5.181118 36 H 4.824829 4.002481 5.448200 3.092620 5.134729 37 H 3.899069 4.710855 7.070237 3.825010 5.915945 38 H 5.158957 4.537576 6.337806 0.973316 2.544869 39 H 6.411976 4.488119 4.496153 2.343316 3.922838 40 H 6.935441 2.581014 2.606577 5.831135 4.981812 41 H 8.315993 5.190556 2.588100 4.773247 5.439610 42 H 5.661344 2.944470 5.835759 4.871658 2.129410 43 H 2.453882 6.796451 11.073658 6.086758 6.607571 44 H 7.963895 5.981783 6.604974 4.685668 3.126034 45 H 4.432968 8.691982 12.632996 6.992756 8.047797 46 H 4.894649 7.403088 10.085787 3.900419 6.063339 47 H 6.784592 10.851990 14.493274 8.464247 9.762416 48 H 7.113972 9.871685 12.354601 6.178085 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611176 10.902692 12.985852 0.000000 10 C 3.205335 2.970250 4.412344 10.351133 0.000000 11 C 2.485347 4.469584 5.834871 10.037402 1.556069 12 C 3.566380 2.425563 3.601386 10.410786 1.547610 13 C 4.643621 3.297741 4.153424 11.780601 1.531773 14 C 2.987986 5.397711 6.898497 10.049436 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508535 4.078388 4.235167 12.891534 2.562598 17 C 5.449505 3.635232 4.542389 12.150145 2.549900 18 C 1.380016 6.078981 7.825445 6.863330 4.397178 19 C 6.835044 4.972006 4.698880 14.184701 3.855128 20 C 6.786618 4.604024 4.979322 13.503161 3.841003 21 C 6.079032 2.198654 1.320684 12.456353 3.526869 22 C 2.314560 6.480225 7.924120 7.766402 4.755467 23 C 7.359868 5.167332 5.032470 14.436643 4.321898 24 C 2.458056 6.843448 8.752903 5.388561 5.513379 25 C 6.515969 1.322263 1.354852 12.049982 4.072478 26 C 3.737738 8.043863 9.864864 4.831551 6.804805 27 C 2.835349 6.651572 8.744746 4.834892 5.564804 28 C 4.874565 8.926807 10.836667 3.508616 7.905930 29 C 4.219617 7.691453 9.824783 3.511104 6.863621 30 C 5.067176 8.769303 10.818410 2.596150 7.931470 31 C 6.471570 9.924005 11.998229 1.157623 9.260209 32 H 3.327837 4.937880 5.917093 10.937141 2.141791 33 H 3.002269 2.717932 4.206462 9.429687 2.157013 34 H 3.964626 3.301471 3.915743 11.013571 2.200144 35 H 2.736639 5.324766 7.090359 9.246022 2.805021 36 H 4.026036 5.483472 6.792479 11.004283 2.764259 37 H 3.218075 6.405815 7.851940 10.085260 3.493645 38 H 3.784052 2.055599 4.157040 9.697103 1.936054 39 H 5.210002 3.597031 4.929349 11.436011 2.718803 40 H 7.577497 5.771738 5.173964 15.033770 4.716348 41 H 7.525431 5.224024 5.630679 13.908279 4.716928 42 H 6.375724 3.225888 2.152639 13.013053 3.915690 43 H 3.356720 7.309254 8.648370 7.730722 5.766030 44 H 7.252701 2.101675 2.149234 12.298741 4.911048 45 H 4.091020 8.444853 10.107132 5.636527 7.095213 46 H 2.457843 5.881209 8.038412 5.657044 4.773995 47 H 5.840956 9.887262 11.734393 3.484614 8.890322 48 H 4.855249 7.832866 10.030388 3.488474 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899269 3.069118 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393057 3.865560 4.488809 17 C 3.540496 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397541 5.873519 4.266989 2.215827 19 C 4.443188 4.373028 2.449141 4.878708 5.823147 20 C 4.715154 4.820694 2.436212 4.643476 6.139192 21 C 4.798978 2.529500 3.432424 6.006819 5.383484 22 C 3.914182 4.486471 6.153450 4.777196 2.434962 23 C 5.054977 5.078531 2.790128 5.177274 6.507904 24 C 4.935172 5.536411 7.009761 5.305165 3.583005 25 C 5.598196 3.471374 4.013388 6.513561 6.174337 26 C 6.157032 6.686702 8.308603 6.563292 4.720352 27 C 5.212392 5.775204 7.007558 5.349935 4.119446 28 C 7.349309 7.819779 9.410529 7.634245 5.969768 29 C 6.575061 7.053785 8.279939 6.615470 5.505196 30 C 7.528947 7.979823 9.398252 7.657091 6.297704 31 C 8.912520 9.315699 10.705811 8.968461 7.718096 32 H 1.095536 2.816880 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176298 2.632277 34 H 2.720490 1.090097 2.898701 4.205175 3.013712 35 H 2.156734 4.157009 3.525811 1.090357 2.726636 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697360 4.015263 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754806 3.745019 39 H 3.719525 3.919078 2.131040 3.554161 4.901272 40 H 5.164355 5.043938 3.425743 5.676770 6.473869 41 H 5.594660 5.741792 3.423487 5.334122 6.994421 42 H 4.941527 2.862907 3.749427 6.235330 5.514706 43 H 4.949763 5.344548 7.149277 5.826937 3.494838 44 H 6.458257 4.454274 4.801484 7.240103 7.034432 45 H 6.335082 6.866068 8.578390 6.859829 4.841215 46 H 4.560336 5.158795 6.150999 4.602049 3.712585 47 H 8.289508 8.732538 10.400812 8.605163 6.867503 48 H 7.044922 7.487019 8.529239 6.954255 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394135 4.197533 6.839911 4.125295 4.818323 22 C 6.637266 7.242007 1.368108 7.991681 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742083 1.474970 9.246088 9.113557 25 C 4.527222 4.172289 7.361980 5.127998 4.806463 26 C 9.113412 9.103342 2.508847 10.476024 10.470324 27 C 8.079066 7.506713 2.481873 9.378409 8.881024 28 C 10.306392 10.094892 3.779219 11.661061 11.474065 29 C 9.400935 8.676610 3.761310 10.682296 10.038905 30 C 10.435765 9.904998 4.267204 11.755366 11.279612 31 C 11.788898 11.129893 5.705713 13.093352 12.493628 32 H 2.764009 3.827948 4.316423 3.978459 4.790766 33 H 4.121787 4.472361 3.626697 5.449166 5.724479 34 H 2.942640 4.214238 4.642658 4.232653 5.214965 35 H 4.577617 3.786318 4.055875 5.598611 4.952842 36 H 3.417935 2.943274 5.331432 4.193466 3.797781 37 H 4.595751 4.579259 4.296009 5.552192 5.533386 38 H 3.969434 2.874382 4.901445 5.023340 4.187873 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323608 4.699957 7.061424 3.988973 5.211812 43 H 7.551038 8.276480 2.211949 8.896383 9.535874 44 H 5.402223 4.693535 8.106453 5.875224 5.211887 45 H 9.239830 9.497022 2.735935 10.604714 10.837895 46 H 7.305295 6.537636 2.666693 8.560526 7.901774 47 H 11.245071 11.129996 4.657203 12.608267 12.507577 48 H 9.738720 8.758981 4.631820 10.965078 10.087358 21 22 23 24 25 21 C 0.000000 22 C 6.811466 0.000000 23 C 4.763809 8.815020 0.000000 24 C 7.894122 2.538500 9.762656 0.000000 25 C 2.088158 7.684535 5.228523 8.128347 0.000000 26 C 8.980153 3.028773 11.066725 1.400548 9.295106 27 C 8.047144 3.765215 9.704324 1.400289 7.931183 28 C 10.048213 4.410190 12.167559 2.421230 10.159222 29 C 9.221518 4.947468 10.938250 2.420434 8.923970 30 C 10.157371 5.207352 12.109937 2.792412 9.990691 31 C 11.415389 6.621859 13.386667 4.230940 11.103773 32 H 4.775925 4.234029 4.824293 5.696455 5.927198 33 H 3.249923 3.800406 6.104907 4.647135 3.886487 34 H 2.646207 4.410916 5.194182 5.927480 4.133393 35 H 6.317089 4.857263 5.723627 4.842773 6.503500 36 H 5.993516 5.800002 4.322654 6.365257 6.457572 37 H 6.880144 4.686021 5.939092 5.334312 7.534541 38 H 3.771886 5.611240 5.075620 5.596457 3.255598 39 H 4.695314 7.212738 3.374476 7.350495 4.263907 40 H 4.572047 8.505820 2.162047 9.972986 5.820620 41 H 5.659540 9.383925 2.139944 9.782483 5.328561 42 H 1.081186 6.830514 4.884032 8.231123 3.149098 43 H 7.528494 1.079716 9.783723 2.942528 8.467956 44 H 3.131976 8.537504 5.763315 8.743895 1.080287 45 H 9.133847 2.734617 11.312912 2.160691 9.671367 46 H 7.397593 4.023471 8.789953 2.144554 7.166096 47 H 10.926285 5.077216 13.163931 3.406426 11.098937 48 H 9.545816 5.889413 11.089642 3.405707 9.021107 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755081 4.909002 6.846556 6.150377 7.016369 34 H 6.962572 6.385375 8.189943 7.704151 8.516620 35 H 6.162553 4.636106 7.099713 5.818026 6.952359 36 H 7.643238 6.328626 8.696038 7.561445 8.660589 37 H 6.466065 5.532122 7.557641 6.772073 7.691284 38 H 6.936988 5.226505 7.792181 6.311368 7.520280 39 H 8.741365 6.936233 9.624962 8.014135 9.302226 40 H 11.144700 10.212320 12.378224 11.543043 12.560935 41 H 11.163367 9.420701 12.093963 10.500019 11.792781 42 H 9.247501 8.547087 10.396239 9.777055 10.636761 43 H 2.923158 4.302693 4.254193 5.302102 5.282165 44 H 9.916615 8.402482 10.679111 9.285004 10.390066 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339944 3.341164 0.000000 34 H 9.893812 2.573859 1.783483 0.000000 35 H 8.200739 3.061796 4.238098 4.687729 0.000000 36 H 9.943483 2.509400 4.736687 4.532745 1.778523 37 H 9.003750 2.491901 4.900990 4.835081 1.775137 38 H 8.697807 4.037876 2.548372 3.499531 3.434283 39 H 10.458418 4.277055 4.511721 4.671528 3.439442 40 H 13.925417 4.518390 6.127530 4.698699 6.488546 41 H 12.943031 5.762701 6.580687 6.223675 5.501801 42 H 11.942085 4.683686 3.643023 2.539146 6.703799 43 H 6.625247 5.171892 4.617357 5.172915 5.919774 44 H 11.413958 6.866881 4.775142 5.184957 7.118369 45 H 4.588771 6.832741 5.972515 6.974452 6.619800 46 H 4.605526 5.574613 4.396599 5.879916 3.792297 47 H 2.671225 8.955802 7.747519 9.034597 8.115524 48 H 2.672553 8.056065 6.631181 8.241826 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791469 0.000000 39 H 3.052552 4.605694 2.415214 0.000000 40 H 5.022555 6.229365 5.996732 4.954909 0.000000 41 H 4.444071 6.216191 4.751085 2.506493 4.295010 42 H 6.219080 6.998001 4.581568 5.354595 4.198443 43 H 6.846023 5.664853 6.588517 8.267681 9.343653 44 H 7.141360 8.294918 3.774555 4.628905 6.596018 45 H 7.947491 6.666687 7.464459 9.246993 11.185470 46 H 5.505029 4.936382 4.298991 5.911021 9.446102 47 H 9.679168 8.465159 8.829150 10.685871 13.288424 48 H 7.813034 7.194291 6.398702 7.991230 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138510 0.000000 43 H 10.425419 7.478814 0.000000 44 H 5.536316 4.164860 9.324058 0.000000 45 H 11.601781 9.278655 2.277371 10.372201 0.000000 46 H 8.396520 7.964873 4.766834 7.606827 4.292403 47 H 13.148086 11.227667 4.714406 11.628780 2.464819 48 H 10.444463 10.192808 6.321575 9.266650 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890465 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963810482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000178 -0.000002907 -0.000001580 2 9 -0.000000015 -0.000002298 -0.000000945 3 9 0.000000135 0.000001144 -0.000001388 4 8 -0.000000010 0.000001280 0.000000376 5 7 -0.000000571 -0.000001181 0.000002167 6 7 -0.000000119 -0.000000185 -0.000000754 7 7 -0.000000124 0.000000086 0.000002911 8 7 -0.000000050 -0.000001133 0.000003979 9 7 -0.000000069 0.000002426 0.000001599 10 6 0.000000179 0.000000008 -0.000000160 11 6 0.000000071 -0.000000351 -0.000001739 12 6 0.000000077 -0.000001336 0.000000969 13 6 -0.000000004 0.000000339 -0.000000462 14 6 0.000000163 0.000000945 -0.000002793 15 6 0.000000337 -0.000000966 -0.000001619 16 6 0.000000163 -0.000000775 -0.000000919 17 6 -0.000000019 0.000001822 -0.000000579 18 6 -0.000000061 -0.000000995 -0.000000852 19 6 -0.000000264 -0.000000616 -0.000001486 20 6 0.000000186 0.000002104 -0.000000667 21 6 -0.000000195 -0.000001677 0.000002701 22 6 0.000000017 -0.000002708 -0.000001092 23 6 0.000000225 0.000000921 -0.000000908 24 6 0.000000094 -0.000000330 -0.000000236 25 6 -0.000000365 0.000000090 0.000004345 26 6 0.000000045 -0.000000970 -0.000000459 27 6 0.000000054 0.000001242 0.000000082 28 6 -0.000000259 -0.000000384 0.000000158 29 6 0.000000113 0.000001906 0.000000764 30 6 0.000000062 0.000001151 0.000000570 31 6 0.000000055 0.000002152 0.000001087 32 1 0.000000029 -0.000001334 -0.000002170 33 1 -0.000000085 -0.000001254 0.000001435 34 1 -0.000000227 -0.000002451 0.000000560 35 1 0.000000254 0.000001908 -0.000002263 36 1 0.000000259 0.000001395 -0.000002996 37 1 0.000000288 0.000000667 -0.000003886 38 1 -0.000000018 0.000001495 0.000001531 39 1 0.000000156 0.000002725 0.000000008 40 1 0.000000087 -0.000001532 -0.000001526 41 1 0.000000210 0.000003238 -0.000000514 42 1 -0.000000327 -0.000002898 0.000002151 43 1 -0.000000076 -0.000003516 -0.000001029 44 1 -0.000000290 0.000000976 0.000004991 45 1 -0.000000039 -0.000002224 -0.000000741 46 1 0.000000077 0.000001796 0.000000199 47 1 -0.000000031 -0.000000925 0.000000130 48 1 0.000000062 0.000003131 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000068 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= -5.68D-11 DEPred=-3.07D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.61052602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135052D-03 Quartic linear search produced a step of -0.14137. Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.62078 R35 2.04576 0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 0.00000 0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 -0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 -0.00001 0.00001 0.00000 -2.95245 D90 0.18957 -0.00000 -0.00001 0.00001 0.00000 0.18957 D91 0.19922 -0.00000 -0.00001 0.00001 0.00000 0.19922 D92 -2.94194 -0.00000 -0.00001 0.00001 0.00000 -2.94194 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 0.00000 0.00000 -3.13219 D102 0.02412 -0.00000 -0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 0.00000 -0.00000 -3.11790 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.420769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575260 2.611120 2 9 0 -3.549018 -0.892830 1.752685 3 9 0 -6.948399 -0.977033 -1.461336 4 8 0 -0.786720 0.285432 -1.240522 5 7 0 -2.176579 2.001765 0.771958 6 7 0 1.562169 -1.048764 0.241947 7 7 0 -1.970188 2.735669 -0.340496 8 7 0 -3.793274 3.474993 0.761678 9 7 0 8.674543 0.822532 -1.718257 10 6 0 -1.503632 -0.190086 -0.129141 11 6 0 -0.871355 -1.552357 0.278036 12 6 0 -1.367120 0.826953 1.029346 13 6 0 -2.977646 -0.400924 -0.488532 14 6 0 -0.777681 -2.496307 -0.923293 15 6 0 0.491062 -1.368087 0.895013 16 6 0 -3.933643 -0.747351 0.463657 17 6 0 -3.427251 -0.257158 -1.801619 18 6 0 2.658347 -0.942784 1.073577 19 6 0 -5.271761 -0.946251 0.173243 20 6 0 -4.761801 -0.448899 -2.146729 21 6 0 -3.273831 2.445867 1.406104 22 6 0 2.401168 -1.189145 2.394518 23 6 0 -5.660465 -0.789924 -1.148816 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963040 3.608045 -0.300693 26 6 0 5.147302 -0.667933 1.228091 27 6 0 4.015775 -0.122103 -0.835236 28 6 0 6.361374 -0.307458 0.665596 29 6 0 5.226183 0.239292 -1.407626 30 6 0 6.402988 0.149084 -0.656891 31 6 0 7.661390 0.522225 -1.245577 32 1 0 -1.530172 -1.985189 1.038835 33 1 0 -0.318860 1.128061 1.100292 34 1 0 -1.690836 0.404721 1.980787 35 1 0 -0.106673 -2.071763 -1.670547 36 1 0 -1.762969 -2.646168 -1.370730 37 1 0 -0.385887 -3.465410 -0.607109 38 1 0 -1.007174 1.226950 -1.351369 39 1 0 -2.700782 0.003014 -2.562541 40 1 0 -5.980664 -1.210167 0.947685 41 1 0 -5.109327 -0.338279 -3.166642 42 1 0 -3.641040 1.995436 2.317824 43 1 0 3.078626 -1.157009 3.234640 44 1 0 -3.084650 4.365025 -1.061753 45 1 0 5.127636 -1.037476 2.247880 46 1 0 3.095196 -0.057248 -1.403567 47 1 0 7.278751 -0.382264 1.238559 48 1 0 5.267621 0.592372 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542644 4.240034 6.293558 0.000000 5 N 4.969730 3.350238 6.052364 2.987907 0.000000 6 N 2.561670 5.332062 8.679637 3.081408 4.854367 7 N 5.886801 4.476619 6.310548 2.866061 1.348617 8 N 7.035487 4.485492 5.892125 4.818867 2.187283 9 N 9.349405 12.822065 15.728343 9.488530 11.195473 10 C 3.804277 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347195 2.385509 3.818292 12 C 3.566907 2.870810 6.372482 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956151 4.172805 6.377730 2.799784 5.006341 15 C 1.746748 4.157369 7.813507 2.987870 4.299693 16 C 5.211782 1.353032 3.584286 3.724782 3.277188 17 C 6.212558 3.612753 3.610054 2.753478 3.645575 18 C 2.536693 6.244603 9.935619 4.328054 5.669026 19 C 6.519920 2.337806 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605200 21 C 5.809634 3.367899 5.782811 4.225853 1.342881 22 C 1.716806 5.992034 10.115681 5.054753 5.811229 23 C 7.466653 3.589918 1.338451 4.991813 4.860079 24 C 3.983416 7.622752 11.090073 5.126002 6.663011 25 C 7.005412 4.981728 6.184910 4.081594 2.085482 26 C 4.705203 8.715031 12.394940 6.497351 7.808622 27 C 4.970295 8.032275 11.015263 4.836765 6.740856 28 C 6.079880 9.987006 13.495267 7.421593 8.845364 29 C 6.288639 9.395393 12.235308 6.015401 7.915667 30 C 6.759822 10.292427 13.422921 7.214645 8.892863 31 C 8.194242 11.690389 14.688099 8.451429 10.151114 32 H 2.793713 2.403866 6.051811 3.302107 4.047823 33 H 3.273664 3.865687 7.412431 2.531467 2.079010 34 H 3.199752 2.277830 6.434238 3.347908 2.061010 35 H 4.393195 4.995813 6.931913 2.490734 5.181118 36 H 4.824830 4.002485 5.448203 3.092620 5.134732 37 H 3.899072 4.710859 7.070240 3.825009 5.915945 38 H 5.158954 4.537575 6.337806 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922841 40 H 6.935436 2.581014 2.606577 5.831135 4.981813 41 H 8.315990 5.190556 2.588100 4.773247 5.439613 42 H 5.661332 2.944475 5.835773 4.871661 2.129410 43 H 2.453882 6.796444 11.073654 6.086757 6.607559 44 H 7.963888 5.981784 6.604984 4.685673 3.126034 45 H 4.432968 8.691977 12.632995 6.992756 8.047788 46 H 4.894650 7.403088 10.085790 3.900421 6.063338 47 H 6.784592 10.851986 14.493274 8.464247 9.762407 48 H 7.113972 9.871684 12.354605 6.178087 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029600 2.255001 0.000000 9 N 7.611177 10.902689 12.985842 0.000000 10 C 3.205335 2.970250 4.412349 10.351132 0.000000 11 C 2.485347 4.469584 5.834875 10.037403 1.556069 12 C 3.566377 2.425563 3.601386 10.410780 1.547610 13 C 4.643621 3.297741 4.153433 11.780602 1.531774 14 C 2.987987 5.397712 6.898504 10.049438 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532861 16 C 5.508535 4.078387 4.235175 12.891534 2.562598 17 C 5.449506 3.635234 4.542402 12.150149 2.549900 18 C 1.380016 6.078977 7.825436 6.863330 4.397176 19 C 6.835044 4.972006 4.698891 14.184702 3.855128 20 C 6.786620 4.604026 4.979338 13.503165 3.841003 21 C 6.079030 2.198654 1.320684 12.456343 3.526872 22 C 2.314560 6.480218 7.924107 7.766402 4.755465 23 C 7.359869 5.167333 5.032486 14.436646 4.321898 24 C 2.458056 6.843444 8.752894 5.388561 5.513378 25 C 6.515969 1.322263 1.354852 12.049976 4.072481 26 C 3.737738 8.043857 9.864850 4.831551 6.804803 27 C 2.835349 6.651570 8.744740 4.834893 5.564804 28 C 4.874565 8.926801 10.836653 3.508616 7.905929 29 C 4.219618 7.691451 9.824777 3.511104 6.863621 30 C 5.067176 8.769299 10.818399 2.596150 7.931469 31 C 6.471571 9.924001 11.998218 1.157623 9.260208 32 H 3.327837 4.937881 5.917097 10.937142 2.141791 33 H 3.002264 2.717933 4.206459 9.429680 2.157012 34 H 3.964622 3.301471 3.915743 11.013564 2.200145 35 H 2.736640 5.324766 7.090364 9.246025 2.805020 36 H 4.026036 5.483474 6.792490 11.004286 2.764260 37 H 3.218074 6.405815 7.851946 10.085261 3.493645 38 H 3.784053 2.055600 4.157044 9.697104 1.936053 39 H 5.210005 3.597034 4.929362 11.436016 2.718803 40 H 7.577497 5.771737 5.173974 15.033770 4.716348 41 H 7.525433 5.224026 5.630696 13.908285 4.716928 42 H 6.375720 3.225888 2.152638 13.013041 3.915694 43 H 3.356720 7.309245 8.648352 7.730722 5.766026 44 H 7.252702 2.101675 2.149234 12.298736 4.911051 45 H 4.091020 8.444846 10.107116 5.636526 7.095211 46 H 2.457843 5.881210 8.038410 5.657045 4.773995 47 H 5.840956 9.887255 11.734376 3.484613 8.890321 48 H 4.855249 7.832866 10.030384 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393056 3.865563 4.488808 17 C 3.540496 3.665214 1.395353 3.578473 4.884585 18 C 3.669231 4.397535 5.873518 4.266991 2.215827 19 C 4.443188 4.373029 2.449141 4.878711 5.823146 20 C 4.715154 4.820695 2.436212 4.643477 6.139191 21 C 4.798981 2.529501 3.432432 6.006824 5.383482 22 C 3.914182 4.486463 6.153447 4.777198 2.434962 23 C 5.054977 5.078532 2.790128 5.177276 6.507903 24 C 4.935173 5.536405 7.009761 5.305166 3.583005 25 C 5.598198 3.471374 4.013394 6.513566 6.174336 26 C 6.157032 6.686694 8.308602 6.563294 4.720352 27 C 5.212393 5.775200 7.007559 5.349936 4.119446 28 C 7.349309 7.819772 9.410528 7.634248 5.969768 29 C 6.575061 7.053780 8.279940 6.615471 5.505196 30 C 7.528947 7.979817 9.398252 7.657093 6.297704 31 C 8.912520 9.315693 10.705812 8.968463 7.718096 32 H 1.095536 2.816881 2.633994 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898702 4.205174 3.013707 35 H 2.156734 4.157007 3.525812 1.090357 2.726637 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440770 2.697632 3.754805 3.745019 39 H 3.719525 3.919079 2.131040 3.554161 4.901273 40 H 5.164355 5.043938 3.425743 5.676773 6.473867 41 H 5.594659 5.741793 3.423487 5.334122 6.994420 42 H 4.941530 2.862907 3.749435 6.235336 5.514703 43 H 4.949763 5.344538 7.149273 5.826940 3.494838 44 H 6.458260 4.454274 4.801490 7.240108 7.034432 45 H 6.335083 6.866060 8.578388 6.859832 4.841215 46 H 4.560336 5.158793 6.151001 4.602049 3.712585 47 H 8.289509 8.732530 10.400811 8.605166 6.867503 48 H 7.044922 7.487016 8.529241 6.954256 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765452 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394142 4.197543 6.839903 4.125304 4.818335 22 C 6.637262 7.242005 1.368108 7.991677 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897047 7.742085 1.474970 9.246087 9.113559 25 C 4.527226 4.172298 7.361974 5.128004 4.806474 26 C 9.113410 9.103342 2.508847 10.476022 10.470325 27 C 8.079066 7.506715 2.481873 9.378410 8.881027 28 C 10.306390 10.094893 3.779219 11.661059 11.474066 29 C 9.400935 8.676613 3.761310 10.682297 10.038909 30 C 10.435764 9.905001 4.267204 11.755366 11.279614 31 C 11.788897 11.129896 5.705713 13.093352 12.493631 32 H 2.764009 3.827947 4.316423 3.978458 4.790765 33 H 4.121787 4.472361 3.626690 5.449167 5.724480 34 H 2.942641 4.214239 4.642650 4.232654 5.214967 35 H 4.577619 3.786319 4.055878 5.598614 4.952843 36 H 3.417940 2.943275 5.331433 4.193471 3.797783 37 H 4.595755 4.579261 4.296010 5.552196 5.533388 38 H 3.969434 2.874383 4.901444 5.023340 4.187874 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323617 4.699967 7.061414 3.988985 5.211824 43 H 7.551032 8.276477 2.211949 8.896378 9.535871 44 H 5.402227 4.693544 8.106448 5.875230 5.211898 45 H 9.239827 9.497022 2.735935 10.604711 10.837895 46 H 7.305296 6.537640 2.666693 8.560528 7.901777 47 H 11.245068 11.129997 4.657203 12.608265 12.507578 48 H 9.738721 8.758985 4.631820 10.965080 10.087363 21 22 23 24 25 21 C 0.000000 22 C 6.811453 0.000000 23 C 4.763820 8.815017 0.000000 24 C 7.894112 2.538500 9.762657 0.000000 25 C 2.088158 7.684525 5.228532 8.128341 0.000000 26 C 8.980140 3.028773 11.066725 1.400548 9.295096 27 C 8.047138 3.765215 9.704326 1.400289 7.931179 28 C 10.048200 4.410190 12.167559 2.421230 10.159212 29 C 9.221511 4.947468 10.938252 2.420434 8.923966 30 C 10.157361 5.207352 12.109939 2.792413 9.990684 31 C 11.415378 6.621859 13.386669 4.230940 11.103766 32 H 4.775928 4.234029 4.824292 5.696455 5.927201 33 H 3.249921 3.800397 6.104907 4.647127 3.886485 34 H 2.646207 4.410905 5.194184 5.927472 4.133393 35 H 6.317092 4.857267 5.723628 4.842776 6.503504 36 H 5.993524 5.800004 4.322658 6.365259 6.457580 37 H 6.880148 4.686024 5.939095 5.334313 7.534545 38 H 3.771889 5.611237 5.075621 5.596457 3.255602 39 H 4.695323 7.212737 3.374476 7.350498 4.263917 40 H 4.572055 8.505815 2.162047 9.972984 5.820625 41 H 5.659552 9.383923 2.139944 9.782485 5.328573 42 H 1.081186 6.830499 4.884045 8.231112 3.149098 43 H 7.528477 1.079716 9.783719 2.942528 8.467943 44 H 3.131976 8.537495 5.763324 8.743889 1.080287 45 H 9.133833 2.734617 11.312911 2.160691 9.671356 46 H 7.397590 4.023471 8.789956 2.144554 7.166096 47 H 10.926270 5.077215 13.163931 3.406425 11.098926 48 H 9.545812 5.889413 11.089646 3.405707 9.021105 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143351 8.076546 7.522089 8.388422 33 H 5.755072 4.908995 6.846547 6.150370 7.016361 34 H 6.962562 6.385369 8.189934 7.704145 8.516612 35 H 6.162556 4.636108 7.099717 5.818029 6.952363 36 H 7.643240 6.328628 8.696041 7.561447 8.660591 37 H 6.466067 5.532121 7.557643 6.772073 7.691285 38 H 6.936986 5.226505 7.792180 6.311368 7.520279 39 H 8.741367 6.936237 9.624965 8.014139 9.302229 40 H 11.144697 10.212320 12.378222 11.543043 12.560934 41 H 11.163368 9.420705 12.093965 10.500023 11.792785 42 H 9.247486 8.547080 10.396224 9.777047 10.636749 43 H 2.923158 4.302693 4.254193 5.302102 5.282165 44 H 9.916607 8.402480 10.679102 9.285001 10.390060 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339936 3.341164 0.000000 34 H 9.893804 2.573860 1.783483 0.000000 35 H 8.200743 3.061796 4.238095 4.687727 0.000000 36 H 9.943486 2.509400 4.736687 4.532746 1.778523 37 H 9.003751 2.491902 4.900988 4.835081 1.775137 38 H 8.697806 4.037876 2.548371 3.499531 3.434282 39 H 10.458422 4.277054 4.511721 4.671529 3.439441 40 H 13.925417 4.518390 6.127530 4.698701 6.488549 41 H 12.943036 5.762699 6.580688 6.223677 5.501801 42 H 11.942073 4.683690 3.643021 2.539146 6.703802 43 H 6.625247 5.171892 4.617348 5.172902 5.919778 44 H 11.413952 6.866884 4.775141 5.184957 7.118373 45 H 4.588771 6.832741 5.972506 6.974441 6.619805 46 H 4.605526 5.574614 4.396595 5.879913 3.792297 47 H 2.671225 8.955802 7.747509 9.034586 8.115528 48 H 2.672553 8.056065 6.631175 8.241821 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791468 0.000000 39 H 3.052552 4.605694 2.415216 0.000000 40 H 5.022560 6.229369 5.996732 4.954909 0.000000 41 H 4.444072 6.216192 4.751086 2.506493 4.295010 42 H 6.219089 6.998006 4.581571 5.354605 4.198454 43 H 6.846025 5.664857 6.588513 8.267679 9.343647 44 H 7.141369 8.294923 3.774560 4.628916 6.596022 45 H 7.947493 6.666690 7.464457 9.246994 11.185466 46 H 5.505029 4.936380 4.298992 5.911025 9.446103 47 H 9.679171 8.465161 8.829148 10.685873 13.288421 48 H 7.813036 7.194289 6.398704 7.991235 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138523 0.000000 43 H 10.425417 7.478795 0.000000 44 H 5.536330 4.164860 9.324046 0.000000 45 H 11.601782 9.278638 2.277372 10.372190 0.000000 46 H 8.396524 7.964869 4.766834 7.606829 4.292403 47 H 13.148088 11.227649 4.714406 11.628770 2.464819 48 H 10.444469 10.192802 6.321575 9.266650 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890464 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963519608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000002972 -0.000001607 2 9 -0.000000000 -0.000002310 -0.000000984 3 9 0.000000180 0.000001154 -0.000001373 4 8 0.000000001 0.000001320 0.000000317 5 7 -0.000000501 -0.000001423 0.000002186 6 7 -0.000000023 -0.000000077 -0.000000805 7 7 0.000000108 0.000000420 0.000002956 8 7 -0.000000207 -0.000001326 0.000003771 9 7 -0.000000061 0.000002549 0.000001539 10 6 0.000000178 0.000000036 -0.000000134 11 6 0.000000104 -0.000000429 -0.000001683 12 6 0.000000125 -0.000001323 0.000001056 13 6 0.000000170 0.000000405 -0.000000548 14 6 0.000000197 0.000000978 -0.000002790 15 6 0.000000278 -0.000000942 -0.000001491 16 6 -0.000000053 -0.000000797 -0.000000772 17 6 -0.000000042 0.000001789 -0.000000631 18 6 -0.000000174 -0.000001004 -0.000000994 19 6 -0.000000162 -0.000000627 -0.000001415 20 6 0.000000082 0.000002086 -0.000000580 21 6 -0.000000272 -0.000001507 0.000002793 22 6 0.000000070 -0.000002735 -0.000001082 23 6 0.000000244 0.000000930 -0.000001063 24 6 0.000000094 -0.000000317 -0.000000231 25 6 -0.000000489 0.000000060 0.000004356 26 6 -0.000000018 -0.000000978 -0.000000388 27 6 -0.000000006 0.000001179 0.000000135 28 6 -0.000000186 -0.000000470 0.000000329 29 6 -0.000000057 0.000001966 0.000000659 30 6 -0.000000037 0.000001188 0.000000595 31 6 0.000000298 0.000002013 0.000001045 32 1 0.000000022 -0.000001330 -0.000002203 33 1 -0.000000112 -0.000001263 0.000001468 34 1 -0.000000253 -0.000002440 0.000000529 35 1 0.000000244 0.000001899 -0.000002260 36 1 0.000000239 0.000001420 -0.000002999 37 1 0.000000270 0.000000660 -0.000003870 38 1 -0.000000030 0.000001498 0.000001500 39 1 0.000000177 0.000002749 0.000000020 40 1 0.000000079 -0.000001538 -0.000001537 41 1 0.000000216 0.000003250 -0.000000507 42 1 -0.000000328 -0.000002944 0.000002154 43 1 -0.000000052 -0.000003537 -0.000001015 44 1 -0.000000264 0.000000935 0.000004973 45 1 -0.000000042 -0.000002252 -0.000000776 46 1 0.000000096 0.000001835 0.000000215 47 1 0.000000014 -0.000000950 0.000000111 48 1 0.000000069 0.000003173 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000102 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= 3.73D-11 DEPred=-7.42D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.50093998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87868 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00001 -0.00001 -3.13251 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32432 D8 3.02912 -0.00000 0.00000 -0.00001 -0.00001 3.02911 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 -0.00000 0.00000 -0.00000 -0.00000 -1.02244 D11 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.991818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742436 -1.575265 2.611124 2 9 0 -3.549020 -0.892836 1.752685 3 9 0 -6.948393 -0.977036 -1.461344 4 8 0 -0.786717 0.285440 -1.240513 5 7 0 -2.176589 2.001768 0.771961 6 7 0 1.562171 -1.048754 0.241952 7 7 0 -1.970191 2.735674 -0.340492 8 7 0 -3.793297 3.474982 0.761660 9 7 0 8.674544 0.822522 -1.718269 10 6 0 -1.503631 -0.190080 -0.129134 11 6 0 -0.871353 -1.552350 0.278045 12 6 0 -1.367127 0.826959 1.029353 13 6 0 -2.977644 -0.400920 -0.488529 14 6 0 -0.777680 -2.496301 -0.923284 15 6 0 0.491065 -1.368080 0.895020 16 6 0 -3.933643 -0.747353 0.463657 17 6 0 -3.427247 -0.257151 -1.801617 18 6 0 2.658351 -0.942784 1.073579 19 6 0 -5.271759 -0.946256 0.173239 20 6 0 -4.761795 -0.448894 -2.146730 21 6 0 -3.273852 2.445861 1.406093 22 6 0 2.401177 -1.189154 2.394519 23 6 0 -5.660460 -0.789925 -1.148821 24 6 0 3.961486 -0.574992 0.488680 25 6 0 -2.963052 3.608041 -0.300700 26 6 0 5.147307 -0.667939 1.228087 27 6 0 4.015776 -0.122101 -0.835235 28 6 0 6.361379 -0.307467 0.665590 29 6 0 5.226183 0.239292 -1.407628 30 6 0 6.402990 0.149078 -0.656897 31 6 0 7.661392 0.522216 -1.245586 32 1 0 -1.530169 -1.985182 1.038844 33 1 0 -0.318868 1.128071 1.100305 34 1 0 -1.690847 0.404726 1.980793 35 1 0 -0.106672 -2.071758 -1.670539 36 1 0 -1.762968 -2.646161 -1.370720 37 1 0 -0.385886 -3.465403 -0.607100 38 1 0 -1.007170 1.226959 -1.351358 39 1 0 -2.700776 0.003026 -2.562536 40 1 0 -5.980663 -1.210177 0.947678 41 1 0 -5.109319 -0.338270 -3.166644 42 1 0 -3.641068 1.995427 2.317808 43 1 0 3.078638 -1.157026 3.234638 44 1 0 -3.084659 4.365020 -1.061762 45 1 0 5.127643 -1.037486 2.247875 46 1 0 3.095196 -0.057241 -1.403564 47 1 0 7.278758 -0.382278 1.238549 48 1 0 5.267619 0.592375 -2.431955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429358 0.000000 3 F 8.723057 4.678976 0.000000 4 O 4.542647 4.240034 6.293558 0.000000 5 N 4.969748 3.350242 6.052358 2.987905 0.000000 6 N 2.561670 5.332063 8.679634 3.081404 4.854371 7 N 5.886814 4.476625 6.310548 2.866059 1.348617 8 N 7.035508 4.485491 5.892100 4.818859 2.187283 9 N 9.349405 12.822071 15.728337 9.488528 11.195488 10 C 3.804283 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127207 6.347194 2.385509 3.818291 12 C 3.566922 2.870812 6.372480 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829034 14 C 3.956147 4.172797 6.377725 2.799785 5.006338 15 C 1.746748 4.157371 7.813508 2.987868 4.299697 16 C 5.211791 1.353032 3.584286 3.724782 3.277187 17 C 6.212564 3.612753 3.610054 2.753478 3.645567 18 C 2.536693 6.244609 9.935620 4.328054 5.669039 19 C 6.519929 2.337806 2.341775 4.861211 4.316178 20 C 7.362231 4.107718 2.351574 4.142671 4.605192 21 C 5.809657 3.367898 5.782791 4.225847 1.342881 22 C 1.716806 5.992044 10.115687 5.054755 5.811249 23 C 7.466661 3.589918 1.338451 4.991813 4.860073 24 C 3.983416 7.622757 11.090072 5.126001 6.663025 25 C 7.005428 4.981731 6.184898 4.081588 2.085483 26 C 4.705202 8.715038 12.394941 6.497350 7.808639 27 C 4.970295 8.032279 11.015259 4.836763 6.740866 28 C 6.079880 9.987014 13.495266 7.421593 8.845382 29 C 6.288639 9.395397 12.235303 6.015399 7.915678 30 C 6.759822 10.292433 13.422917 7.214644 8.892878 31 C 8.194242 11.690395 14.688095 8.451428 10.151130 32 H 2.793713 2.403861 6.051813 3.302108 4.047821 33 H 3.273678 3.865688 7.412430 2.531470 2.079010 34 H 3.199773 2.277829 6.434234 3.347909 2.061010 35 H 4.393191 4.995806 6.931906 2.490736 5.181117 36 H 4.824827 4.002474 5.448195 3.092622 5.134726 37 H 3.899064 4.710850 7.070234 3.825010 5.915944 38 H 5.158957 4.537578 6.337809 0.973316 2.544867 39 H 6.411979 4.488120 4.496153 2.343315 3.922832 40 H 6.935445 2.581014 2.606577 5.831135 4.981812 41 H 8.315996 5.190557 2.588100 4.773247 5.439604 42 H 5.661359 2.944469 5.835746 4.871656 2.129410 43 H 2.453882 6.796457 11.073663 6.086761 6.607585 44 H 7.963902 5.981788 6.604972 4.685666 3.126034 45 H 4.432967 8.691985 12.632997 6.992756 8.047806 46 H 4.894650 7.403089 10.085784 3.900418 6.063344 47 H 6.784592 10.851994 14.493274 8.464247 9.762426 48 H 7.113972 9.871686 12.354598 6.178084 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029603 2.255001 0.000000 9 N 7.611176 10.902697 12.985863 0.000000 10 C 3.205334 2.970250 4.412342 10.351134 0.000000 11 C 2.485347 4.469584 5.834870 10.037402 1.556069 12 C 3.566383 2.425563 3.601386 10.410793 1.547610 13 C 4.643620 3.297742 4.153418 11.780601 1.531774 14 C 2.987987 5.397711 6.898492 10.049434 2.544864 15 C 1.294501 4.942172 6.467518 8.865514 2.532862 16 C 5.508535 4.078391 4.235164 12.891535 2.562598 17 C 5.449504 3.635230 4.542378 12.150143 2.549900 18 C 1.380016 6.078984 7.825453 6.863330 4.397179 19 C 6.835044 4.972010 4.698875 14.184701 3.855129 20 C 6.786617 4.604023 4.979310 13.503158 3.841003 21 C 6.079035 2.198655 1.320684 12.456365 3.526867 22 C 2.314560 6.480232 7.924133 7.766403 4.755471 23 C 7.359867 5.167333 5.032461 14.436641 4.321898 24 C 2.458056 6.843451 8.752912 5.388561 5.513380 25 C 6.515969 1.322263 1.354851 12.049990 4.072477 26 C 3.737738 8.043867 9.864875 4.831552 6.804806 27 C 2.835348 6.651575 8.744752 4.834892 5.564805 28 C 4.874564 8.926812 10.836678 3.508617 7.905932 29 C 4.219617 7.691456 9.824791 3.511104 6.863622 30 C 5.067175 8.769308 10.818420 2.596150 7.931471 31 C 6.471570 9.924010 11.998240 1.157623 9.260210 32 H 3.327837 4.937881 5.917091 10.937141 2.141791 33 H 3.002273 2.717931 4.206462 9.429697 2.157013 34 H 3.964631 3.301471 3.915743 11.013580 2.200145 35 H 2.736640 5.324765 7.090353 9.246021 2.805019 36 H 4.026036 5.483472 6.792472 11.004281 2.764259 37 H 3.218075 6.405815 7.851936 10.085256 3.493644 38 H 3.784048 2.055597 4.157037 9.697102 1.936054 39 H 5.210001 3.597027 4.929337 11.436008 2.718803 40 H 7.577496 5.771743 5.173962 15.033770 4.716348 41 H 7.525430 5.224021 5.630664 13.908275 4.716928 42 H 6.375728 3.225889 2.152638 13.013068 3.915687 43 H 3.356720 7.309264 8.648388 7.730723 5.766034 44 H 7.252699 2.101675 2.149234 12.298746 4.911047 45 H 4.091020 8.444858 10.107144 5.636527 7.095214 46 H 2.457842 5.881211 8.038416 5.657044 4.773995 47 H 5.840956 9.887267 11.734405 3.484615 8.890324 48 H 4.855248 7.832870 10.030394 3.488474 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069116 0.000000 15 C 1.506916 2.879083 3.857661 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865556 4.488810 17 C 3.540498 3.665212 1.395354 3.578472 4.884586 18 C 3.669231 4.397547 5.873520 4.266988 2.215827 19 C 4.443187 4.373028 2.449141 4.878704 5.823148 20 C 4.715155 4.820693 2.436212 4.643476 6.139192 21 C 4.798977 2.529501 3.432419 6.006816 5.383488 22 C 3.914182 4.486480 6.153453 4.777194 2.434962 23 C 5.054977 5.078530 2.790128 5.177270 6.507904 24 C 4.935172 5.536417 7.009762 5.305164 3.583004 25 C 5.598195 3.471374 4.013386 6.513559 6.174338 26 C 6.157031 6.686709 8.308604 6.563290 4.720352 27 C 5.212392 5.775210 7.007558 5.349934 4.119446 28 C 7.349308 7.819786 9.410530 7.634244 5.969767 29 C 6.575060 7.053791 8.279939 6.615469 5.505195 30 C 7.528947 7.979830 9.398252 7.657089 6.297704 31 C 8.912520 9.315706 10.705811 8.968459 7.718096 32 H 1.095536 2.816879 2.633996 2.162736 2.118228 33 H 2.857622 1.092954 3.454171 4.176301 2.632281 34 H 2.720491 1.090097 2.898700 4.205175 3.013716 35 H 2.156734 4.157009 3.525808 1.090357 2.726636 36 H 2.170214 4.240237 2.700890 1.092451 3.442054 37 H 2.163084 4.697360 4.015261 1.092078 2.724734 38 H 3.224586 2.440769 2.697634 3.754807 3.745016 39 H 3.719527 3.919076 2.131040 3.554164 4.901273 40 H 5.164353 5.043938 3.425743 5.676764 6.473869 41 H 5.594661 5.741790 3.423487 5.334122 6.994421 42 H 4.941526 2.862908 3.749419 6.235326 5.514711 43 H 4.949763 5.344559 7.149281 5.826934 3.494838 44 H 6.458256 4.454274 4.801482 7.240100 7.034432 45 H 6.335082 6.866075 8.578391 6.859827 4.841215 46 H 4.560336 5.158801 6.150999 4.602048 3.712584 47 H 8.289508 8.732545 10.400813 8.605162 6.867502 48 H 7.044922 7.487025 8.529238 6.954254 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623034 6.765452 0.000000 19 C 1.383640 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394131 4.197524 6.839921 4.125290 4.818313 22 C 6.637270 7.242010 1.368108 7.991685 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897049 7.742083 1.474970 9.246089 9.113557 25 C 4.527223 4.172282 7.361985 5.127998 4.806457 26 C 9.113414 9.103342 2.508847 10.476026 10.470324 27 C 8.079066 7.506711 2.481873 9.378409 8.881023 28 C 10.306394 10.094891 3.779219 11.661062 11.474064 29 C 9.400935 8.676608 3.761310 10.682296 10.038903 30 C 10.435766 9.904997 4.267204 11.755367 11.279610 31 C 11.788899 11.129892 5.705713 13.093352 12.493626 32 H 2.764009 3.827951 4.316423 3.978459 4.790769 33 H 4.121787 4.472360 3.626705 5.449166 5.724478 34 H 2.942638 4.214236 4.642666 4.232651 5.214963 35 H 4.577613 3.786316 4.055875 5.598606 4.952838 36 H 3.417930 2.943275 5.331431 4.193460 3.797781 37 H 4.595747 4.579260 4.296007 5.552188 5.533386 38 H 3.969436 2.874384 4.901443 5.023343 4.187876 39 H 3.352741 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644069 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323601 4.699946 7.061436 3.988964 5.211798 43 H 7.551043 8.276484 2.211949 8.896388 9.535878 44 H 5.402224 4.693529 8.106456 5.875226 5.211881 45 H 9.239832 9.497023 2.735935 10.604716 10.837895 46 H 7.305295 6.537635 2.666693 8.560525 7.901772 47 H 11.245073 11.129995 4.657203 12.608268 12.507576 48 H 9.738720 8.758979 4.631820 10.965077 10.087356 21 22 23 24 25 21 C 0.000000 22 C 6.811480 0.000000 23 C 4.763800 8.815023 0.000000 24 C 7.894132 2.538500 9.762656 0.000000 25 C 2.088158 7.684545 5.228520 8.128352 0.000000 26 C 8.980165 3.028772 11.066726 1.400548 9.295113 27 C 8.047152 3.765215 9.704322 1.400289 7.931186 28 C 10.048226 4.410189 12.167558 2.421230 10.159229 29 C 9.221527 4.947468 10.938248 2.420434 8.923975 30 C 10.157382 5.207352 12.109936 2.792412 9.990698 31 C 11.415401 6.621859 13.386666 4.230940 11.103780 32 H 4.775923 4.234029 4.824295 5.696455 5.927198 33 H 3.249924 3.800416 6.104906 4.647143 3.886486 34 H 2.646207 4.410928 5.194180 5.927488 4.133393 35 H 6.317086 4.857262 5.723622 4.842773 6.503497 36 H 5.993510 5.800000 4.322650 6.365256 6.457569 37 H 6.880141 4.686016 5.939089 5.334309 7.534539 38 H 3.771883 5.611241 5.075623 5.596455 3.255596 39 H 4.695304 7.212740 3.374476 7.350494 4.263898 40 H 4.572044 8.505824 2.162048 9.972987 5.820623 41 H 5.659528 9.383927 2.139944 9.782481 5.328552 42 H 1.081186 6.830532 4.884020 8.231136 3.149098 43 H 7.528513 1.079716 9.783727 2.942528 8.467969 44 H 3.131976 8.537513 5.763313 8.743898 1.080287 45 H 9.133861 2.734616 11.312913 2.160691 9.671375 46 H 7.397598 4.023471 8.789951 2.144554 7.166098 47 H 10.926299 5.077215 13.163931 3.406426 11.098946 48 H 9.545824 5.889414 11.089640 3.405707 9.021110 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386840 2.426077 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808791 6.143350 8.076545 7.522088 8.388422 33 H 5.755090 4.909010 6.846565 6.150386 7.016379 34 H 6.962581 6.385382 8.189953 7.704159 8.516629 35 H 6.162552 4.636106 7.099712 5.818026 6.952359 36 H 7.643237 6.328626 8.696037 7.561444 8.660588 37 H 6.466061 5.532120 7.557638 6.772070 7.691281 38 H 6.936986 5.226503 7.792179 6.311366 7.520278 39 H 8.741364 6.936231 9.624961 8.014133 9.302223 40 H 11.144702 10.212321 12.378226 11.543043 12.560936 41 H 11.163366 9.420699 12.093961 10.500016 11.792778 42 H 9.247516 8.547097 10.396254 9.777067 10.636775 43 H 2.923157 4.302693 4.254192 5.302102 5.282165 44 H 9.916621 8.402485 10.679116 9.285007 10.390071 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405997 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339953 3.341163 0.000000 34 H 9.893821 2.573858 1.783483 0.000000 35 H 8.200738 3.061796 4.238102 4.687730 0.000000 36 H 9.943482 2.509400 4.736689 4.532743 1.778523 37 H 9.003747 2.491901 4.900993 4.835082 1.775137 38 H 8.697805 4.037876 2.548370 3.499530 3.434284 39 H 10.458415 4.277058 4.511720 4.671526 3.439442 40 H 13.925418 4.518389 6.127530 4.698698 6.488540 41 H 12.943028 5.762704 6.580686 6.223673 5.501798 42 H 11.942099 4.683684 3.643025 2.539148 6.703795 43 H 6.625247 5.171892 4.617369 5.172929 5.919772 44 H 11.413963 6.866880 4.775141 5.184957 7.118365 45 H 4.588772 6.832741 5.972523 6.974462 6.619799 46 H 4.605526 5.574614 4.396608 5.879923 3.792297 47 H 2.671226 8.955802 7.747528 9.034607 8.115523 48 H 2.672553 8.056065 6.631190 8.241833 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946222 4.791469 0.000000 39 H 3.052557 4.605697 2.415216 0.000000 40 H 5.022547 6.229359 5.996735 4.954909 0.000000 41 H 4.444072 6.216192 4.751088 2.506493 4.295010 42 H 6.219072 6.997998 4.581566 5.354585 4.198435 43 H 6.846021 5.664847 6.588519 8.267683 9.343659 44 H 7.141357 8.294915 3.774553 4.628896 6.596022 45 H 7.947489 6.666683 7.464457 9.246992 11.185473 46 H 5.505029 4.936381 4.298989 5.911019 9.446101 47 H 9.679166 8.465155 8.829149 10.685870 13.288426 48 H 7.813033 7.194288 6.398701 7.991227 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138495 0.000000 43 H 10.425422 7.478836 0.000000 44 H 5.536308 4.164860 9.324070 0.000000 45 H 11.601781 9.278671 2.277369 10.372207 0.000000 46 H 8.396517 7.964880 4.766835 7.606828 4.292403 47 H 13.148084 11.227684 4.714405 11.628787 2.464819 48 H 10.444459 10.192817 6.321576 9.266652 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890465 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961684156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000041 -0.000002850 -0.000001672 2 9 -0.000000114 -0.000002252 -0.000001198 3 9 -0.000000040 0.000001137 -0.000001434 4 8 0.000000028 0.000001344 0.000000467 5 7 -0.000000299 -0.000001059 0.000002103 6 7 0.000000060 -0.000000240 -0.000000891 7 7 -0.000000434 -0.000000164 0.000003426 8 7 -0.000000284 -0.000000784 0.000003985 9 7 0.000000004 0.000002475 0.000001592 10 6 -0.000000127 -0.000000010 -0.000000083 11 6 -0.000000011 -0.000000252 -0.000001748 12 6 0.000000020 -0.000001134 0.000001050 13 6 -0.000000367 0.000000213 -0.000000463 14 6 0.000000179 0.000000902 -0.000002791 15 6 -0.000000025 -0.000001132 -0.000001444 16 6 0.000000377 -0.000000742 -0.000001194 17 6 0.000000321 0.000001802 -0.000000047 18 6 0.000000114 -0.000001004 -0.000000556 19 6 0.000000110 -0.000000583 -0.000001203 20 6 0.000000280 0.000002136 -0.000000810 21 6 0.000000184 -0.000002066 0.000002554 22 6 -0.000000059 -0.000002652 -0.000001222 23 6 0.000000088 0.000000868 -0.000000838 24 6 -0.000000101 -0.000000340 -0.000000415 25 6 -0.000000238 0.000000128 0.000004100 26 6 0.000000066 -0.000000966 -0.000000417 27 6 0.000000126 0.000001200 0.000000106 28 6 -0.000000052 -0.000000303 -0.000000045 29 6 0.000000118 0.000001912 0.000000815 30 6 0.000000100 0.000001175 0.000000664 31 6 -0.000000129 0.000002035 0.000001147 32 1 0.000000135 -0.000001281 -0.000002258 33 1 -0.000000186 -0.000001326 0.000001451 34 1 -0.000000136 -0.000002410 0.000000384 35 1 0.000000259 0.000001898 -0.000002279 36 1 0.000000306 0.000001392 -0.000002983 37 1 0.000000305 0.000000631 -0.000003895 38 1 -0.000000020 0.000001448 0.000001447 39 1 0.000000101 0.000002711 -0.000000030 40 1 0.000000023 -0.000001529 -0.000001574 41 1 0.000000141 0.000003242 -0.000000621 42 1 -0.000000345 -0.000002919 0.000002216 43 1 -0.000000145 -0.000003487 -0.000001078 44 1 -0.000000302 0.000001036 0.000004966 45 1 -0.000000042 -0.000002228 -0.000000710 46 1 0.000000077 0.000001818 0.000000239 47 1 -0.000000095 -0.000000927 0.000000086 48 1 0.000000075 0.000003136 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000102 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= 2.18D-11 DEPred=-9.99D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.43116389D-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= 2.99135056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.121671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575277 2.611111 2 9 0 -3.549017 -0.892826 1.752685 3 9 0 -6.948405 -0.977040 -1.461329 4 8 0 -0.786725 0.285431 -1.240531 5 7 0 -2.176577 2.001764 0.771955 6 7 0 1.562167 -1.048760 0.241944 7 7 0 -1.970194 2.735664 -0.340502 8 7 0 -3.793249 3.475017 0.761704 9 7 0 8.674544 0.822534 -1.718249 10 6 0 -1.503635 -0.190088 -0.129148 11 6 0 -0.871356 -1.552359 0.278026 12 6 0 -1.367119 0.826950 1.029339 13 6 0 -2.977650 -0.400926 -0.488535 14 6 0 -0.777680 -2.496306 -0.923305 15 6 0 0.491060 -1.368091 0.895006 16 6 0 -3.933645 -0.747350 0.463657 17 6 0 -3.427258 -0.257165 -1.801621 18 6 0 2.658344 -0.942787 1.073575 19 6 0 -5.271763 -0.946251 0.173247 20 6 0 -4.761807 -0.448908 -2.146728 21 6 0 -3.273809 2.445883 1.406121 22 6 0 2.401164 -1.189161 2.394514 23 6 0 -5.660470 -0.789929 -1.148812 24 6 0 3.961480 -0.574991 0.488682 25 6 0 -2.963032 3.608056 -0.300681 26 6 0 5.147296 -0.667906 1.228103 27 6 0 4.015778 -0.122125 -0.835242 28 6 0 6.361368 -0.307431 0.665609 29 6 0 5.226186 0.239272 -1.407630 30 6 0 6.402987 0.149087 -0.656886 31 6 0 7.661390 0.522229 -1.245570 32 1 0 -1.530174 -1.985194 1.038823 33 1 0 -0.318858 1.128056 1.100284 34 1 0 -1.690834 0.404717 1.980780 35 1 0 -0.106673 -2.071759 -1.670559 36 1 0 -1.762967 -2.646169 -1.370743 37 1 0 -0.385883 -3.465408 -0.607124 38 1 0 -1.007182 1.226949 -1.351377 39 1 0 -2.700790 0.003005 -2.562546 40 1 0 -5.980664 -1.210166 0.947692 41 1 0 -5.109336 -0.338291 -3.166641 42 1 0 -3.641010 1.995457 2.317847 43 1 0 3.078621 -1.157034 3.234637 44 1 0 -3.084645 4.365038 -1.061739 45 1 0 5.127626 -1.037429 2.247899 46 1 0 3.095202 -0.057287 -1.403580 47 1 0 7.278742 -0.382218 1.238580 48 1 0 5.267627 0.592335 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969736 3.350234 6.052369 2.987907 0.000000 6 N 2.561670 5.332059 8.679638 3.081411 4.854360 7 N 5.886810 4.476612 6.310547 2.866059 1.348616 8 N 7.035488 4.485503 5.892172 4.818878 2.187283 9 N 9.349406 12.822063 15.728350 9.488536 11.195469 10 C 3.804281 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347193 2.385509 3.818292 12 C 3.566913 2.870808 6.372484 2.404664 1.449709 13 C 4.982554 2.364633 4.128575 2.415933 2.829040 14 C 3.956148 4.172815 6.377733 2.799781 5.006341 15 C 1.746748 4.157368 7.813505 2.987874 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277188 17 C 6.212557 3.612753 3.610055 2.753478 3.645581 18 C 2.536694 6.244599 9.935620 4.328061 5.669022 19 C 6.519915 2.337805 2.341775 4.861211 4.316182 20 C 7.362221 4.107718 2.351575 4.142671 4.605206 21 C 5.809635 3.367911 5.782847 4.225862 1.342880 22 C 1.716806 5.992029 10.115679 5.054762 5.811231 23 C 7.466648 3.589917 1.338452 4.991813 4.860083 24 C 3.983416 7.622748 11.090075 5.126008 6.663006 25 C 7.005418 4.981729 6.184933 4.081601 2.085482 26 C 4.705203 8.715023 12.394941 6.497354 7.808605 27 C 4.970297 8.032276 11.015269 4.836776 6.740863 28 C 6.079881 9.986999 13.495269 7.421597 8.845349 29 C 6.288640 9.395393 12.235316 6.015410 7.915672 30 C 6.759824 10.292424 13.422926 7.214651 8.892857 31 C 8.194243 11.690386 14.688106 8.451435 10.151109 32 H 2.793711 2.403871 6.051806 3.302107 4.047825 33 H 3.273672 3.865685 7.412434 2.531469 2.079010 34 H 3.199756 2.277825 6.434237 3.347908 2.061010 35 H 4.393195 4.995820 6.931917 2.490730 5.181116 36 H 4.824827 4.002498 5.448207 3.092617 5.134735 37 H 3.899066 4.710870 7.070243 3.825007 5.915946 38 H 5.158964 4.537574 6.337806 0.973316 2.544870 39 H 6.411975 4.488119 4.496153 2.343316 3.922848 40 H 6.935429 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190556 2.588100 4.773247 5.439621 42 H 5.661328 2.944495 5.835817 4.871672 2.129409 43 H 2.453881 6.796439 11.073651 6.086768 6.607565 44 H 7.963895 5.981785 6.605006 4.685679 3.126034 45 H 4.432968 8.691967 12.632994 6.992758 8.047762 46 H 4.894651 7.403093 10.085798 3.900437 6.063357 47 H 6.784592 10.851976 14.493275 8.464249 9.762385 48 H 7.113974 9.871687 12.354615 6.178098 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902692 12.985827 0.000000 10 C 3.205334 2.970248 4.412362 10.351134 0.000000 11 C 2.485347 4.469582 5.834887 10.037403 1.556069 12 C 3.566370 2.425563 3.601388 10.410776 1.547609 13 C 4.643622 3.297738 4.153460 11.780606 1.531774 14 C 2.987989 5.397709 6.898522 10.049437 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078382 4.235200 12.891535 2.562598 17 C 5.449508 3.635235 4.542441 12.150157 2.549900 18 C 1.380016 6.078979 7.825427 6.863330 4.397178 19 C 6.835044 4.972002 4.698925 14.184705 3.855129 20 C 6.786622 4.604026 4.979385 13.503174 3.841003 21 C 6.079022 2.198654 1.320684 12.456328 3.526884 22 C 2.314559 6.480227 7.924100 7.766404 4.755468 23 C 7.359870 5.167331 5.032529 14.436652 4.321898 24 C 2.458056 6.843445 8.752881 5.388561 5.513379 25 C 6.515965 1.322263 1.354851 12.049971 4.072488 26 C 3.737740 8.043847 9.864820 4.831551 6.804801 27 C 2.835346 6.651585 8.744744 4.834893 5.564809 28 C 4.874566 8.926792 10.836623 3.508616 7.905927 29 C 4.219615 7.691464 9.824777 3.511104 6.863625 30 C 5.067176 8.769301 10.818384 2.596150 7.931470 31 C 6.471570 9.924004 11.998202 1.157623 9.260209 32 H 3.327837 4.937880 5.917111 10.937141 2.141790 33 H 3.002255 2.717937 4.206453 9.429674 2.157013 34 H 3.964613 3.301471 3.915742 11.013558 2.200144 35 H 2.736645 5.324761 7.090378 9.246026 2.805019 36 H 4.026039 5.483472 6.792517 11.004286 2.764262 37 H 3.218075 6.405812 7.851964 10.085256 3.493645 38 H 3.784056 2.055598 4.157053 9.697111 1.936053 39 H 5.210007 3.597037 4.929399 11.436026 2.718803 40 H 7.577495 5.771732 5.174003 15.033770 4.716348 41 H 7.525435 5.224029 5.630746 13.908297 4.716928 42 H 6.375710 3.225888 2.152638 13.013020 3.915707 43 H 3.356719 7.309258 8.648346 7.730725 5.766030 44 H 7.252700 2.101676 2.149233 12.298734 4.911058 45 H 4.091025 8.444827 10.107074 5.636525 7.095207 46 H 2.457838 5.881237 8.038432 5.657045 4.774004 47 H 5.840958 9.887240 11.734336 3.484613 8.890317 48 H 4.855246 7.832888 10.030396 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488807 17 C 3.540493 3.665216 1.395353 3.578471 4.884584 18 C 3.669232 4.397531 5.873519 4.266992 2.215828 19 C 4.443189 4.373029 2.449141 4.878717 5.823145 20 C 4.715151 4.820697 2.436212 4.643476 6.139190 21 C 4.798991 2.529501 3.432455 6.006839 5.383481 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177278 6.507901 24 C 4.935173 5.536399 7.009763 5.305167 3.583005 25 C 5.598204 3.471375 4.013407 6.513575 6.174338 26 C 6.157034 6.686680 8.308601 6.563302 4.720354 27 C 5.212390 5.775204 7.007564 5.349928 4.119444 28 C 7.349311 7.819759 9.410528 7.634254 5.969769 29 C 6.575059 7.053782 8.279946 6.615464 5.505194 30 C 7.528947 7.979812 9.398255 7.657092 6.297704 31 C 8.912520 9.315687 10.705815 8.968462 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157004 3.525815 1.090357 2.726638 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724732 38 H 3.224586 2.440771 2.697632 3.754803 3.745023 39 H 3.719520 3.919081 2.131040 3.554155 4.901272 40 H 5.164356 5.043937 3.425742 5.676780 6.473865 41 H 5.594655 5.741796 3.423487 5.334119 6.994419 42 H 4.941543 2.862908 3.749463 6.235356 5.514701 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458266 4.454276 4.801502 7.240117 7.034435 45 H 6.335088 6.866040 8.578386 6.859847 4.841220 46 H 4.560332 5.158806 6.151010 4.602032 3.712582 47 H 8.289511 8.732513 10.400810 8.605176 6.867504 48 H 7.044919 7.487023 8.529248 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383641 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394165 4.197574 6.839891 4.125333 4.818370 22 C 6.637259 7.242007 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742089 1.474970 9.246086 9.113563 25 C 4.527235 4.172321 7.361972 5.128017 4.806499 26 C 9.113406 9.103345 2.508848 10.476019 10.470328 27 C 8.079069 7.506724 2.481873 9.378414 8.881035 28 C 10.306386 10.094897 3.779219 11.661057 11.474071 29 C 9.400938 8.676622 3.761310 10.682302 10.038918 30 C 10.435764 9.905007 4.267204 11.755368 11.279621 31 C 11.788898 11.129903 5.705714 13.093354 12.493639 32 H 2.764009 3.827941 4.316423 3.978456 4.790758 33 H 4.121786 4.472364 3.626684 5.449167 5.724483 34 H 2.942637 4.214239 4.642643 4.232652 5.214966 35 H 4.577625 3.786319 4.055881 5.598619 4.952843 36 H 3.417949 2.943273 5.331435 4.193480 3.797783 37 H 4.595762 4.579258 4.296009 5.552203 5.533387 38 H 3.969432 2.874384 4.901452 5.023339 4.187875 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323649 4.700001 7.061399 3.989024 5.211865 43 H 7.551029 8.276480 2.211949 8.896373 9.535872 44 H 5.402235 4.693567 8.106448 5.875242 5.211924 45 H 9.239821 9.497024 2.735936 10.604706 10.837897 46 H 7.305303 6.537650 2.666694 8.560535 7.901787 47 H 11.245063 11.129999 4.657203 12.608261 12.507581 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763855 8.815015 0.000000 24 C 7.894098 2.538501 9.762659 0.000000 25 C 2.088158 7.684528 5.228553 8.128336 0.000000 26 C 8.980110 3.028772 11.066725 1.400548 9.295076 27 C 8.047139 3.765218 9.704332 1.400289 7.931191 28 C 10.048171 4.410190 12.167560 2.421230 10.159193 29 C 9.221510 4.947470 10.938259 2.420435 8.923975 30 C 10.157345 5.207354 12.109944 2.792413 9.990679 31 C 11.415362 6.621861 13.386675 4.230940 11.103760 32 H 4.775941 4.234028 4.824287 5.696455 5.927208 33 H 3.249914 3.800401 6.104909 4.647120 3.886484 34 H 2.646205 4.410904 5.194182 5.927465 4.133393 35 H 6.317104 4.857267 5.723632 4.842779 6.503510 36 H 5.993547 5.800002 4.322662 6.365260 6.457594 37 H 6.880163 4.686019 5.939098 5.334311 7.534554 38 H 3.771896 5.611248 5.075620 5.596464 3.255608 39 H 4.695351 7.212741 3.374477 7.350504 4.263941 40 H 4.572080 8.505809 2.162048 9.972982 5.820635 41 H 5.659588 9.383925 2.139944 9.782491 5.328602 42 H 1.081186 6.830486 4.884088 8.231093 3.149098 43 H 7.528470 1.079716 9.783716 2.942529 8.467947 44 H 3.131976 8.537500 5.763345 8.743887 1.080287 45 H 9.133793 2.734614 11.312910 2.160692 9.671326 46 H 7.397607 4.023474 8.789964 2.144554 7.166124 47 H 10.926233 5.077214 13.163931 3.406425 11.098899 48 H 9.545820 5.889416 11.089655 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755054 4.909000 6.846531 6.150372 7.016354 34 H 6.962547 6.385370 8.189920 7.704145 8.516605 35 H 6.162567 4.636101 7.099725 5.818022 6.952364 36 H 7.643249 6.328621 8.696048 7.561441 8.660592 37 H 6.466077 5.532106 7.557650 6.772059 7.691282 38 H 6.936986 5.226520 7.792181 6.311382 7.520286 39 H 8.741372 6.936247 9.624971 8.014150 9.302238 40 H 11.144692 10.212322 12.378217 11.543045 12.560933 41 H 11.163374 9.420714 12.093972 10.500034 11.792794 42 H 9.247451 8.547076 10.396189 9.777040 10.636728 43 H 2.923155 4.302698 4.254192 5.302107 5.282169 44 H 9.916589 8.402495 10.679085 9.285014 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339929 3.341166 0.000000 34 H 9.893798 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687725 0.000000 36 H 9.943486 2.509399 4.736687 4.532748 1.778523 37 H 9.003747 2.491903 4.900985 4.835081 1.775137 38 H 8.697813 4.037876 2.548375 3.499531 3.434278 39 H 10.458431 4.277047 4.511725 4.671529 3.439437 40 H 13.925416 4.518388 6.127529 4.698697 6.488555 41 H 12.943046 5.762692 6.580692 6.223677 5.501800 42 H 11.942051 4.683707 3.643012 2.539145 6.703817 43 H 6.625250 5.171890 4.617355 5.172903 5.919778 44 H 11.413949 6.866890 4.775141 5.184956 7.118379 45 H 4.588771 6.832747 5.972482 6.974420 6.619822 46 H 4.605526 5.574609 4.396611 5.879922 3.792279 47 H 2.671226 8.955805 7.747489 9.034568 8.115540 48 H 2.672553 8.056061 6.631183 8.241826 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791466 0.000000 39 H 3.052544 4.605687 2.415218 0.000000 40 H 5.022570 6.229378 5.996730 4.954909 0.000000 41 H 4.444068 6.216188 4.751087 2.506493 4.295010 42 H 6.219118 6.998026 4.581578 5.354634 4.198491 43 H 6.846022 5.664849 6.588527 8.267685 9.343639 44 H 7.141382 8.294931 3.774565 4.628941 6.596032 45 H 7.947508 6.666711 7.464453 9.246999 11.185459 46 H 5.505016 4.936354 4.299016 5.911038 9.446108 47 H 9.679181 8.465174 8.829147 10.685879 13.288415 48 H 7.813025 7.194269 6.398721 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138564 0.000000 43 H 10.425418 7.478780 0.000000 44 H 5.536361 4.164860 9.324054 0.000000 45 H 11.601786 9.278592 2.277362 10.372162 0.000000 46 H 8.396535 7.964881 4.766841 7.606860 4.292403 47 H 13.148094 11.227606 4.714403 11.628744 2.464817 48 H 10.444481 10.192805 6.321582 9.266674 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953847110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000002996 -0.000001670 2 9 0.000000036 -0.000002327 -0.000001044 3 9 0.000000316 0.000001179 -0.000001315 4 8 0.000000056 0.000001391 0.000000244 5 7 -0.000000087 -0.000001149 0.000002071 6 7 0.000000022 -0.000000220 -0.000001029 7 7 0.000000061 0.000000448 0.000003148 8 7 -0.000000443 -0.000001176 0.000003724 9 7 -0.000000001 0.000002641 0.000001514 10 6 0.000000149 0.000000078 -0.000000040 11 6 0.000000165 -0.000000501 -0.000001628 12 6 -0.000000221 -0.000001259 0.000001036 13 6 0.000000394 0.000000441 -0.000000649 14 6 0.000000238 0.000000991 -0.000002780 15 6 0.000000263 -0.000000915 -0.000001337 16 6 -0.000000350 -0.000000875 -0.000000544 17 6 -0.000000078 0.000001794 -0.000000712 18 6 -0.000000333 -0.000001101 -0.000001107 19 6 0.000000010 -0.000000612 -0.000001324 20 6 -0.000000043 0.000002059 -0.000000504 21 6 -0.000000341 -0.000001916 0.000002877 22 6 -0.000000000 -0.000002614 -0.000000912 23 6 0.000000183 0.000000940 -0.000001281 24 6 0.000000065 -0.000000247 -0.000000261 25 6 -0.000000282 -0.000000042 0.000004211 26 6 0.000000260 -0.000001131 -0.000000317 27 6 0.000000035 0.000001379 -0.000000021 28 6 -0.000000060 -0.000000256 -0.000000057 29 6 0.000000295 0.000001942 0.000000835 30 6 0.000000186 0.000001303 0.000000515 31 6 -0.000000370 0.000001665 0.000001368 32 1 0.000000025 -0.000001323 -0.000002196 33 1 -0.000000136 -0.000001334 0.000001359 34 1 -0.000000171 -0.000002424 0.000000557 35 1 0.000000227 0.000001895 -0.000002241 36 1 0.000000205 0.000001437 -0.000003019 37 1 0.000000234 0.000000682 -0.000003849 38 1 -0.000000050 0.000001471 0.000001498 39 1 0.000000179 0.000002754 -0.000000001 40 1 0.000000053 -0.000001530 -0.000001587 41 1 0.000000229 0.000003252 -0.000000471 42 1 -0.000000339 -0.000002919 0.000002261 43 1 -0.000000017 -0.000003503 -0.000000955 44 1 -0.000000255 0.000000931 0.000004966 45 1 -0.000000104 -0.000002284 -0.000000781 46 1 0.000000061 0.000001793 0.000000240 47 1 -0.000000122 -0.000000956 0.000000081 48 1 0.000000014 0.000003139 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000115 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= -3.68D-11 DEPred=-3.12D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.59094228D-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= 2.99135045D-03 Quartic linear search produced a step of -0.21012. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 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D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.005468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575274 2.611115 2 9 0 -3.549019 -0.892829 1.752684 3 9 0 -6.948399 -0.977044 -1.461337 4 8 0 -0.786723 0.285439 -1.240524 5 7 0 -2.176586 2.001765 0.771958 6 7 0 1.562169 -1.048755 0.241947 7 7 0 -1.970202 2.735666 -0.340499 8 7 0 -3.793266 3.475009 0.761698 9 7 0 8.674546 0.822523 -1.718257 10 6 0 -1.503634 -0.190082 -0.129143 11 6 0 -0.871354 -1.552353 0.278031 12 6 0 -1.367125 0.826954 1.029345 13 6 0 -2.977647 -0.400923 -0.488533 14 6 0 -0.777678 -2.496299 -0.923301 15 6 0 0.491062 -1.368085 0.895010 16 6 0 -3.933644 -0.747350 0.463656 17 6 0 -3.427253 -0.257161 -1.801621 18 6 0 2.658347 -0.942785 1.073576 19 6 0 -5.271761 -0.946255 0.173242 20 6 0 -4.761802 -0.448906 -2.146731 21 6 0 -3.273823 2.445880 1.406120 22 6 0 2.401169 -1.189160 2.394515 23 6 0 -5.660465 -0.789931 -1.148817 24 6 0 3.961483 -0.574992 0.488682 25 6 0 -2.963046 3.608052 -0.300684 26 6 0 5.147300 -0.667911 1.228100 27 6 0 4.015780 -0.122125 -0.835242 28 6 0 6.361372 -0.307440 0.665605 29 6 0 5.226188 0.239269 -1.407632 30 6 0 6.402990 0.149080 -0.656890 31 6 0 7.661392 0.522218 -1.245576 32 1 0 -1.530172 -1.985189 1.038827 33 1 0 -0.318865 1.128064 1.100295 34 1 0 -1.690843 0.404720 1.980784 35 1 0 -0.106672 -2.071751 -1.670555 36 1 0 -1.762965 -2.646163 -1.370737 37 1 0 -0.385880 -3.465401 -0.607121 38 1 0 -1.007183 1.226956 -1.351371 39 1 0 -2.700784 0.003012 -2.562543 40 1 0 -5.980664 -1.210172 0.947685 41 1 0 -5.109328 -0.338288 -3.166644 42 1 0 -3.641026 1.995453 2.317844 43 1 0 3.078628 -1.157036 3.234637 44 1 0 -3.084659 4.365031 -1.061744 45 1 0 5.127631 -1.037435 2.247896 46 1 0 3.095204 -0.057284 -1.403579 47 1 0 7.278747 -0.382230 1.238573 48 1 0 5.267629 0.592333 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723048 4.678975 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969744 3.350234 6.052364 2.987906 0.000000 6 N 2.561670 5.332061 8.679636 3.081410 4.854366 7 N 5.886815 4.476612 6.310542 2.866056 1.348617 8 N 7.035498 4.485501 5.892157 4.818875 2.187283 9 N 9.349406 12.822067 15.728345 9.488535 11.195483 10 C 3.804283 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127213 6.347192 2.385509 3.818291 12 C 3.566919 2.870807 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829036 14 C 3.956147 4.172810 6.377728 2.799782 5.006339 15 C 1.746748 4.157370 7.813505 2.987873 4.299695 16 C 5.211783 1.353031 3.584286 3.724782 3.277185 17 C 6.212560 3.612753 3.610054 2.753479 3.645576 18 C 2.536693 6.244604 9.935619 4.328060 5.669033 19 C 6.519920 2.337806 2.341775 4.861211 4.316178 20 C 7.362224 4.107718 2.351574 4.142671 4.605201 21 C 5.809644 3.367909 5.782838 4.225860 1.342880 22 C 1.716806 5.992036 10.115681 5.054761 5.811242 23 C 7.466652 3.589917 1.338451 4.991813 4.860078 24 C 3.983416 7.622753 11.090074 5.126008 6.663018 25 C 7.005425 4.981727 6.184921 4.081597 2.085482 26 C 4.705203 8.715029 12.394941 6.497354 7.808619 27 C 4.970297 8.032280 11.015266 4.836775 6.740875 28 C 6.079881 9.987005 13.495268 7.421597 8.845364 29 C 6.288640 9.395397 12.235312 6.015410 7.915685 30 C 6.759823 10.292429 13.422923 7.214651 8.892872 31 C 8.194242 11.690391 14.688102 8.451434 10.151124 32 H 2.793713 2.403868 6.051806 3.302107 4.047823 33 H 3.273676 3.865684 7.412433 2.531471 2.079011 34 H 3.199766 2.277823 6.434234 3.347908 2.061010 35 H 4.393194 4.995815 6.931910 2.490731 5.181114 36 H 4.824826 4.002490 5.448201 3.092620 5.134731 37 H 3.899064 4.710866 7.070238 3.825007 5.915944 38 H 5.158966 4.537574 6.337804 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922843 40 H 6.935435 2.581013 2.606577 5.831135 4.981810 41 H 8.315990 5.190557 2.588100 4.773248 5.439616 42 H 5.661340 2.944493 5.835808 4.871671 2.129410 43 H 2.453881 6.796447 11.073655 6.086768 6.607578 44 H 7.963901 5.981783 6.604992 4.685674 3.126034 45 H 4.432968 8.691973 12.632995 6.992757 8.047777 46 H 4.894652 7.403095 10.085794 3.900436 6.063366 47 H 6.784592 10.851983 14.493274 8.464249 9.762401 48 H 7.113974 9.871690 12.354610 6.178097 8.226053 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611175 10.902706 12.985846 0.000000 10 C 3.205335 2.970246 4.412359 10.351135 0.000000 11 C 2.485347 4.469581 5.834884 10.037401 1.556069 12 C 3.566376 2.425563 3.601387 10.410787 1.547609 13 C 4.643621 3.297734 4.153451 11.780605 1.531774 14 C 2.987987 5.397706 6.898515 10.049431 2.544864 15 C 1.294501 4.942173 6.467518 8.865514 2.532862 16 C 5.508535 4.078379 4.235192 12.891536 2.562598 17 C 5.449506 3.635229 4.542429 12.150152 2.549900 18 C 1.380016 6.078987 7.825439 6.863329 4.397179 19 C 6.835044 4.971998 4.698914 14.184704 3.855129 20 C 6.786619 4.604021 4.979370 13.503168 3.841003 21 C 6.079028 2.198654 1.320684 12.456345 3.526882 22 C 2.314560 6.480235 7.924115 7.766403 4.755470 23 C 7.359868 5.167326 5.032515 14.436648 4.321898 24 C 2.458056 6.843455 8.752896 5.388561 5.513381 25 C 6.515970 1.322263 1.354851 12.049988 4.072484 26 C 3.737740 8.043859 9.864839 4.831550 6.804803 27 C 2.835346 6.651595 8.744758 4.834892 5.564811 28 C 4.874566 8.926806 10.836643 3.508616 7.905929 29 C 4.219615 7.691476 9.824793 3.511103 6.863627 30 C 5.067175 8.769314 10.818403 2.596150 7.931472 31 C 6.471569 9.924017 11.998222 1.157623 9.260210 32 H 3.327837 4.937878 5.917107 10.937140 2.141790 33 H 3.002264 2.717938 4.206455 9.429689 2.157013 34 H 3.964622 3.301471 3.915741 11.013571 2.200143 35 H 2.736643 5.324758 7.090372 9.246020 2.805018 36 H 4.026038 5.483468 6.792506 11.004280 2.764261 37 H 3.218072 6.405810 7.851958 10.085248 3.493644 38 H 3.784057 2.055596 4.157050 9.697115 1.936053 39 H 5.210004 3.597031 4.929388 11.436020 2.718803 40 H 7.577496 5.771729 5.173994 15.033771 4.716348 41 H 7.525432 5.224022 5.630731 13.908289 4.716928 42 H 6.375718 3.225888 2.152639 13.013039 3.915706 43 H 3.356720 7.309269 8.648364 7.730725 5.766033 44 H 7.252703 2.101675 2.149233 12.298751 4.911053 45 H 4.091024 8.444839 10.107094 5.636525 7.095209 46 H 2.457838 5.881245 8.038441 5.657044 4.774005 47 H 5.840958 9.887254 11.734359 3.484613 8.890319 48 H 4.855246 7.832899 10.030410 3.488474 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530893 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171767 3.063570 1.393057 3.865565 4.488808 17 C 3.540493 3.665216 1.395354 3.578468 4.884584 18 C 3.669231 4.397540 5.873520 4.266989 2.215827 19 C 4.443188 4.373028 2.449141 4.878712 5.823145 20 C 4.715151 4.820696 2.436212 4.643473 6.139190 21 C 4.798990 2.529501 3.432450 6.006835 5.383485 22 C 3.914182 4.486474 6.153451 4.777194 2.434962 23 C 5.054975 5.078532 2.790128 5.177274 6.507901 24 C 4.935172 5.536410 7.009763 5.305164 3.583005 25 C 5.598201 3.471375 4.013399 6.513569 6.174340 26 C 6.157034 6.686692 8.308603 6.563298 4.720354 27 C 5.212390 5.775214 7.007564 5.349925 4.119444 28 C 7.349310 7.819771 9.410529 7.634250 5.969769 29 C 6.575058 7.053793 8.279946 6.615460 5.505194 30 C 7.528946 7.979823 9.398255 7.657088 6.297704 31 C 8.912519 9.315699 10.705815 8.968457 7.718095 32 H 1.095536 2.816882 2.633992 2.162736 2.118228 33 H 2.857621 1.092954 3.454172 4.176297 2.632277 34 H 2.720489 1.090097 2.898699 4.205174 3.013710 35 H 2.156734 4.157005 3.525810 1.090357 2.726638 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724731 38 H 3.224587 2.440772 2.697630 3.754803 3.745024 39 H 3.719521 3.919081 2.131041 3.554154 4.901272 40 H 5.164355 5.043936 3.425743 5.676775 6.473866 41 H 5.594655 5.741795 3.423487 5.334116 6.994419 42 H 4.941542 2.862908 3.749458 6.235352 5.514706 43 H 4.949763 5.344553 7.149278 5.826935 3.494838 44 H 6.458262 4.454275 4.801493 7.240109 7.034436 45 H 6.335087 6.866052 8.578387 6.859843 4.841219 46 H 4.560332 5.158815 6.151009 4.602029 3.712582 47 H 8.289510 8.732525 10.400811 8.605171 6.867504 48 H 7.044918 7.487033 8.529247 6.954240 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765454 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394159 4.197567 6.839904 4.125326 4.818362 22 C 6.637264 7.242008 1.368108 7.991678 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742088 1.474970 9.246088 9.113561 25 C 4.527229 4.172310 7.361981 5.128009 4.806487 26 C 9.113409 9.103344 2.508848 10.476022 10.470326 27 C 8.079071 7.506721 2.481873 9.378414 8.881032 28 C 10.306390 10.094896 3.779219 11.661059 11.474068 29 C 9.400939 8.676619 3.761310 10.682302 10.038914 30 C 10.435766 9.905004 4.267204 11.755369 11.279618 31 C 11.788899 11.129900 5.705713 13.093354 12.493635 32 H 2.764008 3.827942 4.316423 3.978456 4.790759 33 H 4.121786 4.472364 3.626696 5.449166 5.724483 34 H 2.942635 4.214237 4.642656 4.232649 5.214964 35 H 4.577620 3.786313 4.055879 5.598613 4.952837 36 H 3.417943 2.943271 5.331432 4.193472 3.797779 37 H 4.595758 4.579256 4.296004 5.552198 5.533384 38 H 3.969432 2.874382 4.901455 5.023338 4.187873 39 H 3.352741 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323644 4.699996 7.061412 3.989017 5.211857 43 H 7.551035 8.276482 2.211950 8.896380 9.535875 44 H 5.402228 4.693554 8.106456 5.875233 5.211909 45 H 9.239825 9.497023 2.735936 10.604709 10.837896 46 H 7.305303 6.537647 2.666694 8.560534 7.901783 47 H 11.245066 11.129998 4.657203 12.608264 12.507579 48 H 9.738727 8.758992 4.631820 10.965085 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763846 8.815018 0.000000 24 C 7.894113 2.538501 9.762658 0.000000 25 C 2.088158 7.684539 5.228542 8.128348 0.000000 26 C 8.980128 3.028772 11.066725 1.400548 9.295092 27 C 8.047152 3.765218 9.704330 1.400289 7.931202 28 C 10.048190 4.410190 12.167560 2.421230 10.159210 29 C 9.221525 4.947470 10.938257 2.420434 8.923989 30 C 10.157362 5.207353 12.109942 2.792413 9.990695 31 C 11.415380 6.621860 13.386672 4.230939 11.103777 32 H 4.775938 4.234028 4.824288 5.696455 5.927204 33 H 3.249914 3.800410 6.104908 4.647134 3.886486 34 H 2.646205 4.410917 5.194179 5.927478 4.133392 35 H 6.317100 4.857266 5.723625 4.842776 6.503504 36 H 5.993540 5.800000 4.322656 6.365257 6.457585 37 H 6.880159 4.686015 5.939093 5.334305 7.534548 38 H 3.771894 5.611252 5.075618 5.596468 3.255604 39 H 4.695345 7.212741 3.374476 7.350501 4.263930 40 H 4.572074 8.505815 2.162048 9.972985 5.820629 41 H 5.659579 9.383925 2.139944 9.782487 5.328589 42 H 1.081186 6.830502 4.884080 8.231109 3.149098 43 H 7.528487 1.079716 9.783721 2.942529 8.467962 44 H 3.131976 8.537510 5.763332 8.743899 1.080287 45 H 9.133811 2.734614 11.312910 2.160692 9.671342 46 H 7.397617 4.023475 8.789961 2.144554 7.166132 47 H 10.926253 5.077214 13.163931 3.406425 11.098918 48 H 9.545833 5.889416 11.089651 3.405707 9.021137 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456937 1.438527 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755069 4.909014 6.846547 6.150388 7.016370 34 H 6.962562 6.385383 8.189935 7.704158 8.516619 35 H 6.162563 4.636098 7.099721 5.818019 6.952360 36 H 7.643245 6.328619 8.696044 7.561438 8.660588 37 H 6.466070 5.532101 7.557642 6.772053 7.691274 38 H 6.936991 5.226525 7.792186 6.311387 7.520291 39 H 8.741369 6.936243 9.624968 8.014146 9.302234 40 H 11.144696 10.212324 12.378221 11.543046 12.560935 41 H 11.163371 9.420709 12.093968 10.500028 11.792789 42 H 9.247471 8.547090 10.396210 9.777056 10.636747 43 H 2.923155 4.302698 4.254192 5.302107 5.282168 44 H 9.916604 8.402506 10.679103 9.285027 10.390074 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339944 3.341165 0.000000 34 H 9.893812 2.573861 1.783483 0.000000 35 H 8.200738 3.061796 4.238095 4.687726 0.000000 36 H 9.943481 2.509398 4.736688 4.532746 1.778523 37 H 9.003739 2.491903 4.900988 4.835082 1.775137 38 H 8.697818 4.037876 2.548378 3.499532 3.434278 39 H 10.458426 4.277048 4.511726 4.671528 3.439433 40 H 13.925418 4.518388 6.127528 4.698695 6.488549 41 H 12.943040 5.762693 6.580692 6.223675 5.501794 42 H 11.942070 4.683705 3.643012 2.539144 6.703814 43 H 6.625250 5.171891 4.617365 5.172918 5.919776 44 H 11.413966 6.866886 4.775143 5.184956 7.118372 45 H 4.588770 6.832747 5.972495 6.974435 6.619818 46 H 4.605525 5.574609 4.396624 5.879932 3.792277 47 H 2.671225 8.955804 7.747504 9.034584 8.115536 48 H 2.672553 8.056061 6.631198 8.241837 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791466 0.000000 39 H 3.052545 4.605687 2.415216 0.000000 40 H 5.022562 6.229373 5.996729 4.954909 0.000000 41 H 4.444065 6.216186 4.751085 2.506493 4.295010 42 H 6.219111 6.998022 4.581577 5.354629 4.198484 43 H 6.846020 5.664844 6.588531 8.267685 9.343647 44 H 7.141372 8.294924 3.774560 4.628928 6.596024 45 H 7.947504 6.666703 7.464458 9.246996 11.185464 46 H 5.505014 4.936350 4.299020 5.911033 9.446108 47 H 9.679176 8.465166 8.829152 10.685876 13.288419 48 H 7.813022 7.194263 6.398726 7.991242 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138556 0.000000 43 H 10.425420 7.478800 0.000000 44 H 5.536344 4.164860 9.324067 0.000000 45 H 11.601784 9.278612 2.277361 10.372178 0.000000 46 H 8.396530 7.964892 4.766841 7.606867 4.292403 47 H 13.148090 11.227628 4.714403 11.628763 2.464818 48 H 10.444474 10.192819 6.321582 9.266686 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953607314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000002879 -0.000001739 2 9 -0.000000078 -0.000002258 -0.000001122 3 9 0.000000030 0.000001138 -0.000001397 4 8 0.000000023 0.000001315 0.000000414 5 7 -0.000000076 -0.000000852 0.000002581 6 7 0.000000155 -0.000000209 -0.000000998 7 7 -0.000000236 0.000000036 0.000003158 8 7 -0.000000136 -0.000001028 0.000004025 9 7 -0.000000004 0.000002546 0.000001569 10 6 -0.000000093 -0.000000050 -0.000000146 11 6 0.000000035 -0.000000353 -0.000001712 12 6 -0.000000179 -0.000001372 0.000000934 13 6 -0.000000158 0.000000257 -0.000000635 14 6 0.000000151 0.000000894 -0.000002831 15 6 -0.000000022 -0.000001074 -0.000001283 16 6 0.000000201 -0.000000820 -0.000001055 17 6 0.000000260 0.000001841 -0.000000139 18 6 0.000000033 -0.000001030 -0.000000703 19 6 0.000000104 -0.000000587 -0.000001160 20 6 0.000000200 0.000002122 -0.000000729 21 6 -0.000000294 -0.000002053 0.000002386 22 6 -0.000000009 -0.000002622 -0.000001142 23 6 0.000000092 0.000000910 -0.000001036 24 6 -0.000000004 -0.000000275 -0.000000294 25 6 -0.000000423 0.000000148 0.000004189 26 6 -0.000000057 -0.000001110 -0.000000386 27 6 0.000000004 0.000001268 0.000000195 28 6 -0.000000156 -0.000000404 0.000000338 29 6 -0.000000104 0.000001920 0.000000652 30 6 -0.000000009 0.000001207 0.000000590 31 6 0.000000297 0.000002041 0.000000992 32 1 0.000000142 -0.000001280 -0.000002198 33 1 -0.000000116 -0.000001299 0.000001343 34 1 -0.000000102 -0.000002380 0.000000499 35 1 0.000000255 0.000001889 -0.000002251 36 1 0.000000300 0.000001429 -0.000002988 37 1 0.000000266 0.000000637 -0.000003872 38 1 -0.000000005 0.000001462 0.000001504 39 1 0.000000125 0.000002710 -0.000000010 40 1 0.000000005 -0.000001532 -0.000001569 41 1 0.000000162 0.000003241 -0.000000591 42 1 -0.000000247 -0.000002836 0.000002164 43 1 -0.000000127 -0.000003495 -0.000001087 44 1 -0.000000270 0.000001001 0.000004962 45 1 -0.000000047 -0.000002231 -0.000000788 46 1 0.000000084 0.000001780 0.000000212 47 1 0.000000017 -0.000000908 0.000000130 48 1 0.000000087 0.000003147 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000077 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.77D-11 DEPred=-1.01D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.35469372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 -0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00001 0.00001 3.02914 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05204 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0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.031126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575287 2.611109 2 9 0 -3.549015 -0.892824 1.752686 3 9 0 -6.948407 -0.977033 -1.461323 4 8 0 -0.786726 0.285426 -1.240535 5 7 0 -2.176572 2.001762 0.771952 6 7 0 1.562166 -1.048762 0.241944 7 7 0 -1.970191 2.735661 -0.340507 8 7 0 -3.793239 3.475021 0.761705 9 7 0 8.674540 0.822548 -1.718244 10 6 0 -1.503634 -0.190091 -0.129151 11 6 0 -0.871357 -1.552362 0.278024 12 6 0 -1.367115 0.826947 1.029335 13 6 0 -2.977650 -0.400926 -0.488535 14 6 0 -0.777682 -2.496310 -0.923307 15 6 0 0.491059 -1.368095 0.895005 16 6 0 -3.933644 -0.747348 0.463659 17 6 0 -3.427259 -0.257166 -1.801621 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271763 -0.946247 0.173250 20 6 0 -4.761810 -0.448906 -2.146726 21 6 0 -3.273801 2.445886 1.406121 22 6 0 2.401163 -1.189170 2.394513 23 6 0 -5.660472 -0.789925 -1.148808 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963026 3.608056 -0.300683 26 6 0 5.147293 -0.667901 1.228105 27 6 0 4.015776 -0.122127 -0.835242 28 6 0 6.361365 -0.307423 0.665613 29 6 0 5.226184 0.239273 -1.407629 30 6 0 6.402984 0.149093 -0.656883 31 6 0 7.661386 0.522239 -1.245567 32 1 0 -1.530176 -1.985196 1.038821 33 1 0 -0.318854 1.128052 1.100280 34 1 0 -1.690831 0.404715 1.980777 35 1 0 -0.106673 -2.071764 -1.670560 36 1 0 -1.762968 -2.646171 -1.370745 37 1 0 -0.385887 -3.465413 -0.607125 38 1 0 -1.007181 1.226944 -1.351382 39 1 0 -2.700792 0.003002 -2.562547 40 1 0 -5.980664 -1.210160 0.947696 41 1 0 -5.109340 -0.338289 -3.166639 42 1 0 -3.641000 1.995462 2.317848 43 1 0 3.078621 -1.157046 3.234635 44 1 0 -3.084639 4.365037 -1.061742 45 1 0 5.127623 -1.037421 2.247902 46 1 0 3.095201 -0.057294 -1.403582 47 1 0 7.278738 -0.382205 1.238585 48 1 0 5.267625 0.592333 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969739 3.350234 6.052367 2.987907 0.000000 6 N 2.561670 5.332056 8.679638 3.081411 4.854355 7 N 5.886815 4.476611 6.310544 2.866059 1.348616 8 N 7.035491 4.485505 5.892175 4.818880 2.187283 9 N 9.349406 12.822057 15.728349 9.488533 11.195457 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347194 2.385509 3.818292 12 C 3.566916 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956147 4.172816 6.377736 2.799781 5.006341 15 C 1.746748 4.157366 7.813505 2.987875 4.299690 16 C 5.211778 1.353031 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753478 3.645580 18 C 2.536693 6.244596 9.935619 4.328062 5.669018 19 C 6.519914 2.337805 2.341775 4.861211 4.316180 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809636 3.367912 5.782849 4.225863 1.342880 22 C 1.716806 5.992026 10.115678 5.054765 5.811231 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622744 11.090074 5.126007 6.662999 25 C 7.005422 4.981730 6.184933 4.081602 2.085482 26 C 4.705203 8.715018 12.394940 6.497353 7.808596 27 C 4.970297 8.032272 11.015269 4.836774 6.740857 28 C 6.079881 9.986994 13.495268 7.421595 8.845338 29 C 6.288640 9.395389 12.235315 6.015408 7.915664 30 C 6.759824 10.292419 13.422925 7.214649 8.892847 31 C 8.194243 11.690381 14.688105 8.451432 10.151098 32 H 2.793711 2.403870 6.051805 3.302107 4.047825 33 H 3.273676 3.865684 7.412433 2.531470 2.079010 34 H 3.199758 2.277824 6.434236 3.347908 2.061010 35 H 4.393193 4.995821 6.931922 2.490730 5.181116 36 H 4.824825 4.002500 5.448210 3.092615 5.134734 37 H 3.899063 4.710870 7.070244 3.825007 5.915946 38 H 5.158968 4.537573 6.337805 0.973316 2.544870 39 H 6.411976 4.488119 4.496153 2.343315 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661329 2.944498 5.835821 4.871673 2.129410 43 H 2.453881 6.796436 11.073650 6.086771 6.607566 44 H 7.963899 5.981785 6.605005 4.685680 3.126034 45 H 4.432968 8.691962 12.632993 6.992757 8.047753 46 H 4.894652 7.403090 10.085798 3.900436 6.063353 47 H 6.784592 10.851970 14.493274 8.464247 9.762373 48 H 7.113974 9.871683 12.354614 6.178095 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902681 12.985811 0.000000 10 C 3.205332 2.970248 4.412364 10.351129 0.000000 11 C 2.485347 4.469582 5.834888 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410766 1.547609 13 C 4.643621 3.297737 4.153463 11.780602 1.531774 14 C 2.987991 5.397708 6.898525 10.049439 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078380 4.235203 12.891531 2.562598 17 C 5.449508 3.635233 4.542444 12.150155 2.549900 18 C 1.380016 6.078977 7.825422 6.863330 4.397176 19 C 6.835043 4.971999 4.698928 14.184701 3.855129 20 C 6.786622 4.604024 4.979388 13.503173 3.841003 21 C 6.079016 2.198654 1.320684 12.456313 3.526885 22 C 2.314559 6.480229 7.924099 7.766404 4.755468 23 C 7.359869 5.167329 5.032532 14.436650 4.321898 24 C 2.458056 6.843440 8.752872 5.388561 5.513376 25 C 6.515962 1.322263 1.354851 12.049957 4.072489 26 C 3.737741 8.043839 9.864808 4.831551 6.804798 27 C 2.835345 6.651580 8.744737 4.834893 5.564806 28 C 4.874566 8.926783 10.836609 3.508616 7.905923 29 C 4.219615 7.691457 9.824768 3.511104 6.863622 30 C 5.067176 8.769292 10.818371 2.596150 7.931466 31 C 6.471570 9.923993 11.998188 1.157623 9.260205 32 H 3.327837 4.937880 5.917112 10.937141 2.141790 33 H 3.002248 2.717938 4.206453 9.429663 2.157013 34 H 3.964608 3.301471 3.915742 11.013548 2.200143 35 H 2.736645 5.324761 7.090381 9.246027 2.805020 36 H 4.026040 5.483470 6.792520 11.004287 2.764261 37 H 3.218079 6.405812 7.851966 10.085263 3.493645 38 H 3.784054 2.055598 4.157055 9.697105 1.936053 39 H 5.210008 3.597035 4.929402 11.436025 2.718802 40 H 7.577494 5.771730 5.174006 15.033766 4.716348 41 H 7.525436 5.224026 5.630750 13.908297 4.716928 42 H 6.375705 3.225888 2.152638 13.013005 3.915710 43 H 3.356719 7.309262 8.648346 7.730726 5.766032 44 H 7.252697 2.101676 2.149233 12.298720 4.911058 45 H 4.091025 8.444820 10.107062 5.636525 7.095204 46 H 2.457837 5.881235 8.038428 5.657045 4.774002 47 H 5.840958 9.887229 11.734321 3.484613 8.890313 48 H 4.855245 7.832881 10.030387 3.488476 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865571 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266992 2.215828 19 C 4.443189 4.373028 2.449141 4.878719 5.823144 20 C 4.715151 4.820697 2.436212 4.643479 6.139191 21 C 4.798992 2.529501 3.432458 6.006841 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054976 5.078533 2.790128 5.177281 6.507901 24 C 4.935173 5.536393 7.009761 5.305169 3.583005 25 C 5.598205 3.471375 4.013408 6.513576 6.174338 26 C 6.157035 6.686673 8.308599 6.563305 4.720354 27 C 5.212389 5.775198 7.007563 5.349928 4.119444 28 C 7.349311 7.819751 9.410526 7.634257 5.969769 29 C 6.575058 7.053776 8.279944 6.615465 5.505194 30 C 7.528947 7.979803 9.398252 7.657095 6.297704 31 C 8.912520 9.315679 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720488 1.090097 2.898700 4.205174 3.013702 35 H 2.156734 4.157003 3.525817 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724733 38 H 3.224586 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425742 5.676782 6.473864 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941545 2.862908 3.749467 6.235359 5.514700 43 H 4.949763 5.344544 7.149275 5.826936 3.494838 44 H 6.458267 4.454276 4.801502 7.240118 7.034435 45 H 6.335089 6.866033 8.578384 6.859851 4.841220 46 H 4.560331 5.158802 6.151009 4.602030 3.712581 47 H 8.289511 8.732503 10.400807 8.605179 6.867504 48 H 7.044917 7.487017 8.529246 6.954243 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394167 4.197576 6.839886 4.125335 4.818373 22 C 6.637258 7.242008 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527235 4.172321 7.361968 5.128017 4.806500 26 C 9.113403 9.103345 2.508848 10.476017 10.470328 27 C 8.079067 7.506723 2.481873 9.378412 8.881035 28 C 10.306383 10.094896 3.779219 11.661054 11.474070 29 C 9.400935 8.676621 3.761310 10.682299 10.038918 30 C 10.435761 9.905006 4.267204 11.755365 11.279621 31 C 11.788894 11.129902 5.705714 13.093351 12.493639 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626679 5.449166 5.724483 34 H 2.942636 4.214238 4.642639 4.232651 5.214965 35 H 4.577627 3.786322 4.055881 5.598623 4.952848 36 H 3.417952 2.943274 5.331435 4.193483 3.797784 37 H 4.595763 4.579259 4.296011 5.552204 5.533388 38 H 3.969431 2.874383 4.901452 5.023338 4.187874 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323653 4.700005 7.061393 3.989028 5.211869 43 H 7.551028 8.276481 2.211949 8.896372 9.535873 44 H 5.402235 4.693567 8.106445 5.875241 5.211924 45 H 9.239818 9.497024 2.735936 10.604704 10.837896 46 H 7.305301 6.537650 2.666694 8.560533 7.901788 47 H 11.245059 11.129998 4.657203 12.608258 12.507581 48 H 9.738723 8.758995 4.631821 10.965084 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763857 8.815014 0.000000 24 C 7.894089 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228553 8.128329 0.000000 26 C 8.980099 3.028771 11.066724 1.400548 9.295067 27 C 8.047131 3.765218 9.704331 1.400289 7.931185 28 C 10.048158 4.410189 12.167559 2.421230 10.159182 29 C 9.221500 4.947471 10.938258 2.420435 8.923967 30 C 10.157333 5.207354 12.109942 2.792413 9.990668 31 C 11.415348 6.621861 13.386673 4.230940 11.103747 32 H 4.775942 4.234027 4.824286 5.696454 5.927209 33 H 3.249913 3.800401 6.104909 4.647112 3.886485 34 H 2.646205 4.410902 5.194181 5.927458 4.133392 35 H 6.317105 4.857266 5.723636 4.842779 6.503512 36 H 5.993550 5.800001 4.322665 6.365261 6.457594 37 H 6.880164 4.686018 5.939099 5.334315 7.534555 38 H 3.771896 5.611252 5.075619 5.596462 3.255609 39 H 4.695353 7.212743 3.374477 7.350505 4.263942 40 H 4.572081 8.505806 2.162048 9.972979 5.820635 41 H 5.659591 9.383926 2.139944 9.782492 5.328603 42 H 1.081186 6.830483 4.884092 8.231084 3.149098 43 H 7.528469 1.079716 9.783716 2.942530 8.467950 44 H 3.131976 8.537502 5.763344 8.743881 1.080287 45 H 9.133781 2.734613 11.312908 2.160692 9.671316 46 H 7.397603 4.023476 8.789964 2.144554 7.166121 47 H 10.926218 5.077213 13.163929 3.406425 11.098886 48 H 9.545811 5.889417 11.089654 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755045 4.908993 6.846521 6.150364 7.016344 34 H 6.962539 6.385364 8.189911 7.704138 8.516597 35 H 6.162568 4.636100 7.099727 5.818022 6.952365 36 H 7.643251 6.328621 8.696050 7.561441 8.660593 37 H 6.466083 5.532109 7.557657 6.772063 7.691287 38 H 6.936983 5.226518 7.792177 6.311378 7.520282 39 H 8.741372 6.936247 9.624971 8.014150 9.302238 40 H 11.144689 10.212320 12.378214 11.543043 12.560930 41 H 11.163375 9.420715 12.093973 10.500035 11.792795 42 H 9.247439 8.547069 10.396176 9.777031 10.636716 43 H 2.923154 4.302699 4.254192 5.302108 5.282169 44 H 9.916580 8.402490 10.679074 9.285006 10.390047 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339918 3.341167 0.000000 34 H 9.893789 2.573862 1.783483 0.000000 35 H 8.200745 3.061796 4.238089 4.687725 0.000000 36 H 9.943488 2.509400 4.736685 4.532748 1.778523 37 H 9.003753 2.491902 4.900984 4.835081 1.775137 38 H 8.697808 4.037875 2.548375 3.499531 3.434278 39 H 10.458431 4.277046 4.511725 4.671529 3.439440 40 H 13.925413 4.518388 6.127529 4.698696 6.488558 41 H 12.943047 5.762691 6.580692 6.223676 5.501805 42 H 11.942037 4.683709 3.643011 2.539144 6.703820 43 H 6.625251 5.171890 4.617357 5.172903 5.919776 44 H 11.413937 6.866891 4.775142 5.184956 7.118381 45 H 4.588771 6.832748 5.972473 6.974413 6.619824 46 H 4.605526 5.574608 4.396606 5.879918 3.792277 47 H 2.671226 8.955805 7.747478 9.034559 8.115543 48 H 2.672554 8.056060 6.631175 8.241819 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052543 4.605688 2.415217 0.000000 40 H 5.022574 6.229379 5.996729 4.954909 0.000000 41 H 4.444069 6.216190 4.751086 2.506494 4.295010 42 H 6.219122 6.998028 4.581579 5.354637 4.198495 43 H 6.846021 5.664848 6.588531 8.267687 9.343637 44 H 7.141382 8.294932 3.774566 4.628942 6.596031 45 H 7.947512 6.666718 7.464451 9.246999 11.185456 46 H 5.505013 4.936354 4.299016 5.911038 9.446107 47 H 9.679184 8.465181 8.829142 10.685879 13.288411 48 H 7.813024 7.194271 6.398717 7.991247 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425420 7.478777 0.000000 44 H 5.536360 4.164859 9.324057 0.000000 45 H 11.601787 9.278579 2.277359 10.372153 0.000000 46 H 8.396536 7.964877 4.766843 7.606858 4.292403 47 H 13.148095 11.227591 4.714401 11.628731 2.464817 48 H 10.444482 10.192796 6.321583 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955530325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1660 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000003032 -0.000001607 2 9 0.000000004 -0.000002311 -0.000001075 3 9 0.000000245 0.000001169 -0.000001346 4 8 0.000000062 0.000001400 0.000000357 5 7 -0.000000142 -0.000001061 0.000002164 6 7 0.000000088 -0.000000190 -0.000001071 7 7 -0.000000095 0.000000370 0.000003203 8 7 -0.000000484 -0.000001213 0.000003813 9 7 0.000000018 0.000002568 0.000001521 10 6 0.000000051 0.000000095 -0.000000146 11 6 0.000000108 -0.000000491 -0.000001702 12 6 -0.000000246 -0.000001287 0.000001003 13 6 0.000000261 0.000000380 -0.000000455 14 6 0.000000236 0.000001030 -0.000002736 15 6 0.000000075 -0.000000951 -0.000001394 16 6 -0.000000188 -0.000000848 -0.000000803 17 6 0.000000002 0.000001788 -0.000000546 18 6 -0.000000080 -0.000001134 -0.000000910 19 6 0.000000044 -0.000000602 -0.000001293 20 6 0.000000043 0.000002083 -0.000000580 21 6 -0.000000262 -0.000001903 0.000002949 22 6 -0.000000089 -0.000002511 -0.000001051 23 6 0.000000129 0.000000893 -0.000001159 24 6 0.000000004 -0.000000278 -0.000000328 25 6 -0.000000098 0.000000031 0.000003989 26 6 0.000000012 -0.000001093 -0.000000332 27 6 0.000000049 0.000001261 0.000000207 28 6 0.000000058 -0.000000297 0.000000052 29 6 0.000000087 0.000001976 0.000000679 30 6 -0.000000048 0.000001164 0.000000681 31 6 -0.000000004 0.000001898 0.000001178 32 1 0.000000034 -0.000001333 -0.000002212 33 1 -0.000000170 -0.000001314 0.000001360 34 1 -0.000000134 -0.000002399 0.000000540 35 1 0.000000222 0.000001888 -0.000002250 36 1 0.000000216 0.000001441 -0.000003016 37 1 0.000000251 0.000000655 -0.000003847 38 1 -0.000000024 0.000001451 0.000001465 39 1 0.000000136 0.000002737 -0.000000026 40 1 0.000000038 -0.000001529 -0.000001603 41 1 0.000000212 0.000003247 -0.000000503 42 1 -0.000000290 -0.000002956 0.000002276 43 1 -0.000000075 -0.000003507 -0.000001001 44 1 -0.000000259 0.000000966 0.000004947 45 1 -0.000000070 -0.000002254 -0.000000789 46 1 0.000000075 0.000001805 0.000000230 47 1 -0.000000069 -0.000000929 0.000000061 48 1 0.000000081 0.000003128 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000063 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= -2.36D-11 DEPred=-6.03D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.68469088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.198514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575263 2.611119 2 9 0 -3.549019 -0.892834 1.752683 3 9 0 -6.948395 -0.977044 -1.461343 4 8 0 -0.786720 0.285442 -1.240519 5 7 0 -2.176588 2.001766 0.771961 6 7 0 1.562170 -1.048755 0.241948 7 7 0 -1.970202 2.735669 -0.340495 8 7 0 -3.793280 3.474998 0.761689 9 7 0 8.674548 0.822515 -1.718263 10 6 0 -1.503633 -0.190080 -0.129140 11 6 0 -0.871354 -1.552350 0.278036 12 6 0 -1.367126 0.826957 1.029349 13 6 0 -2.977646 -0.400921 -0.488533 14 6 0 -0.777679 -2.496299 -0.923294 15 6 0 0.491063 -1.368081 0.895014 16 6 0 -3.933643 -0.747353 0.463655 17 6 0 -3.427250 -0.257156 -1.801620 18 6 0 2.658349 -0.942782 1.073577 19 6 0 -5.271760 -0.946258 0.173238 20 6 0 -4.761798 -0.448901 -2.146732 21 6 0 -3.273834 2.445872 1.406114 22 6 0 2.401171 -1.189150 2.394517 23 6 0 -5.660462 -0.789930 -1.148821 24 6 0 3.961485 -0.574991 0.488681 25 6 0 -2.963053 3.608046 -0.300687 26 6 0 5.147303 -0.667923 1.228094 27 6 0 4.015779 -0.122115 -0.835240 28 6 0 6.361376 -0.307453 0.665598 29 6 0 5.226188 0.239277 -1.407631 30 6 0 6.402991 0.149076 -0.656893 31 6 0 7.661394 0.522212 -1.245581 32 1 0 -1.530171 -1.985184 1.038834 33 1 0 -0.318867 1.128068 1.100298 34 1 0 -1.690843 0.404722 1.980788 35 1 0 -0.106671 -2.071754 -1.670548 36 1 0 -1.762966 -2.646161 -1.370731 37 1 0 -0.385883 -3.465402 -0.607112 38 1 0 -1.007179 1.226959 -1.351366 39 1 0 -2.700781 0.003020 -2.562541 40 1 0 -5.980663 -1.210178 0.947679 41 1 0 -5.109324 -0.338280 -3.166646 42 1 0 -3.641039 1.995443 2.317836 43 1 0 3.078630 -1.157021 3.234638 44 1 0 -3.084667 4.365025 -1.061748 45 1 0 5.127635 -1.037457 2.247887 46 1 0 3.095202 -0.057266 -1.403574 47 1 0 7.278752 -0.382253 1.238563 48 1 0 5.267627 0.592347 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542647 4.240034 6.293558 0.000000 5 N 4.969739 3.350237 6.052363 2.987906 0.000000 6 N 2.561670 5.332062 8.679635 3.081408 4.854370 7 N 5.886810 4.476615 6.310542 2.866058 1.348617 8 N 7.035495 4.485497 5.892138 4.818871 2.187283 9 N 9.349405 12.822069 15.728343 9.488534 11.195490 10 C 3.804280 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347192 2.385509 3.818291 12 C 3.566915 2.870809 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829036 14 C 3.956149 4.172802 6.377725 2.799785 5.006339 15 C 1.746748 4.157369 7.813506 2.987870 4.299695 16 C 5.211785 1.353031 3.584286 3.724782 3.277186 17 C 6.212560 3.612753 3.610054 2.753479 3.645573 18 C 2.536693 6.244605 9.935619 4.328057 5.669035 19 C 6.519922 2.337806 2.341775 4.861211 4.316179 20 C 7.362226 4.107718 2.351574 4.142672 4.605198 21 C 5.809642 3.367906 5.782824 4.225857 1.342881 22 C 1.716806 5.992038 10.115683 5.054756 5.811241 23 C 7.466654 3.589918 1.338451 4.991813 4.860077 24 C 3.983416 7.622754 11.090073 5.126005 6.663022 25 C 7.005420 4.981727 6.184911 4.081594 2.085482 26 C 4.705202 8.715032 12.394940 6.497352 7.808629 27 C 4.970296 8.032280 11.015263 4.836771 6.740874 28 C 6.079880 9.987009 13.495267 7.421595 8.845374 29 C 6.288640 9.395398 12.235309 6.015406 7.915686 30 C 6.759823 10.292431 13.422921 7.214649 8.892878 31 C 8.194242 11.690393 14.688099 8.451433 10.151131 32 H 2.793713 2.403863 6.051808 3.302107 4.047821 33 H 3.273672 3.865686 7.412432 2.531468 2.079010 34 H 3.199762 2.277828 6.434236 3.347908 2.061010 35 H 4.393194 4.995810 6.931908 2.490735 5.181117 36 H 4.824828 4.002481 5.448196 3.092621 5.134729 37 H 3.899067 4.710856 7.070233 3.825010 5.915944 38 H 5.158960 4.537575 6.337805 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922839 40 H 6.935438 2.581014 2.606577 5.831135 4.981811 41 H 8.315992 5.190557 2.588100 4.773248 5.439612 42 H 5.661339 2.944488 5.835792 4.871667 2.129410 43 H 2.453882 6.796449 11.073657 6.086762 6.607575 44 H 7.963896 5.981783 6.604981 4.685672 3.126034 45 H 4.432967 8.691977 12.632994 6.992756 8.047790 46 H 4.894651 7.403093 10.085790 3.900429 6.063360 47 H 6.784592 10.851987 14.493274 8.464248 9.762414 48 H 7.113973 9.871690 12.354606 6.178094 8.226052 6 7 8 9 10 6 N 0.000000 7 N 5.209488 0.000000 8 N 7.029603 2.255001 0.000000 9 N 7.611176 10.902711 12.985860 0.000000 10 C 3.205336 2.970247 4.412353 10.351136 0.000000 11 C 2.485347 4.469581 5.834878 10.037402 1.556069 12 C 3.566381 2.425563 3.601387 10.410793 1.547609 13 C 4.643621 3.297734 4.153440 11.780605 1.531774 14 C 2.987987 5.397708 6.898508 10.049432 2.544864 15 C 1.294501 4.942173 6.467518 8.865514 2.532862 16 C 5.508535 4.078381 4.235182 12.891537 2.562598 17 C 5.449506 3.635227 4.542412 12.150150 2.549900 18 C 1.380016 6.078987 7.825444 6.863330 4.397179 19 C 6.835044 4.972000 4.698901 14.184704 3.855128 20 C 6.786619 4.604018 4.979350 13.503165 3.841003 21 C 6.079033 2.198654 1.320684 12.456358 3.526877 22 C 2.314560 6.480231 7.924117 7.766403 4.755469 23 C 7.359867 5.167326 5.032497 14.436646 4.321898 24 C 2.458056 6.843458 8.752904 5.388561 5.513381 25 C 6.515973 1.322263 1.354852 12.049998 4.072481 26 C 3.737739 8.043867 9.864855 4.831551 6.804805 27 C 2.835347 6.651592 8.744759 4.834892 5.564810 28 C 4.874565 8.926814 10.836660 3.508616 7.905931 29 C 4.219616 7.691474 9.824797 3.511103 6.863627 30 C 5.067175 8.769318 10.818414 2.596150 7.931473 31 C 6.471570 9.924022 11.998235 1.157623 9.260212 32 H 3.327837 4.937877 5.917099 10.937140 2.141790 33 H 3.002270 2.717936 4.206457 9.429695 2.157013 34 H 3.964626 3.301471 3.915742 11.013576 2.200144 35 H 2.736640 5.324763 7.090368 9.246019 2.805020 36 H 4.026036 5.483468 6.792494 11.004280 2.764260 37 H 3.218073 6.405812 7.851950 10.085251 3.493644 38 H 3.784056 2.055597 4.157047 9.697114 1.936053 39 H 5.210004 3.597027 4.929370 11.436017 2.718803 40 H 7.577496 5.771732 5.173984 15.033771 4.716348 41 H 7.525432 5.224019 5.630709 13.908284 4.716928 42 H 6.375723 3.225888 2.152638 13.013053 3.915701 43 H 3.356720 7.309263 8.648366 7.730723 5.766031 44 H 7.252706 2.101675 2.149233 12.298761 4.911050 45 H 4.091022 8.444850 10.107114 5.636526 7.095211 46 H 2.457841 5.881236 8.038435 5.657044 4.774003 47 H 5.840957 9.887265 11.734380 3.484614 8.890322 48 H 4.855247 7.832894 10.030410 3.488474 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393057 3.865560 4.488808 17 C 3.540495 3.665214 1.395354 3.578470 4.884585 18 C 3.669231 4.397543 5.873520 4.266989 2.215827 19 C 4.443186 4.373028 2.449141 4.878706 5.823145 20 C 4.715152 4.820695 2.436212 4.643474 6.139191 21 C 4.798985 2.529501 3.432440 6.006828 5.383485 22 C 3.914182 4.486472 6.153450 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177271 6.507902 24 C 4.935172 5.536413 7.009763 5.305164 3.583005 25 C 5.598198 3.471374 4.013392 6.513565 6.174339 26 C 6.157032 6.686700 8.308603 6.563295 4.720353 27 C 5.212391 5.775214 7.007562 5.349929 4.119445 28 C 7.349309 7.819779 9.410530 7.634247 5.969768 29 C 6.575060 7.053795 8.279944 6.615464 5.505195 30 C 7.528947 7.979828 9.398255 7.657088 6.297704 31 C 8.912519 9.315705 10.705814 8.968457 7.718095 32 H 1.095536 2.816880 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176298 2.632278 34 H 2.720489 1.090097 2.898701 4.205174 3.013711 35 H 2.156734 4.157007 3.525810 1.090357 2.726637 36 H 2.170214 4.240238 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224587 2.440772 2.697631 3.754805 3.745021 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164353 5.043938 3.425743 5.676768 6.473866 41 H 5.594658 5.741794 3.423487 5.334119 6.994420 42 H 4.941536 2.862908 3.749448 6.235343 5.514707 43 H 4.949763 5.344550 7.149278 5.826936 3.494838 44 H 6.458259 4.454274 4.801487 7.240106 7.034435 45 H 6.335084 6.866061 8.578389 6.859835 4.841216 46 H 4.560335 5.158811 6.151006 4.602038 3.712584 47 H 8.289509 8.732535 10.400812 8.605166 6.867503 48 H 7.044920 7.487033 8.529245 6.954246 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765453 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394151 4.197553 6.839909 4.125316 4.818346 22 C 6.637265 7.242008 1.368108 7.991680 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897049 7.742086 1.474970 9.246088 9.113559 25 C 4.527225 4.172298 7.361984 5.128003 4.806474 26 C 9.113411 9.103343 2.508847 10.476023 10.470325 27 C 8.079069 7.506717 2.481873 9.378412 8.881028 28 C 10.306391 10.094894 3.779219 11.661060 11.474067 29 C 9.400938 8.676615 3.761310 10.682300 10.038910 30 C 10.435766 9.905002 4.267204 11.755368 11.279615 31 C 11.788900 11.129897 5.705713 13.093354 12.493632 32 H 2.764007 3.827946 4.316423 3.978456 4.790763 33 H 4.121786 4.472362 3.626699 5.449166 5.724480 34 H 2.942638 4.214238 4.642658 4.232652 5.214965 35 H 4.577616 3.786316 4.055876 5.598609 4.952838 36 H 3.417936 2.943272 5.331432 4.193465 3.797779 37 H 4.595751 4.579258 4.296006 5.552191 5.533384 38 H 3.969433 2.874381 4.901451 5.023339 4.187873 39 H 3.352741 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323633 4.699982 7.061419 3.989004 5.211841 43 H 7.551037 8.276481 2.211949 8.896382 9.535875 44 H 5.402224 4.693542 8.106458 5.875227 5.211895 45 H 9.239827 9.497023 2.735935 10.604711 10.837895 46 H 7.305301 6.537643 2.666694 8.560530 7.901779 47 H 11.245069 11.129997 4.657203 12.608265 12.507578 48 H 9.738725 8.758988 4.631820 10.965083 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811462 0.000000 23 C 4.763833 8.815019 0.000000 24 C 7.894121 2.538500 9.762657 0.000000 25 C 2.088158 7.684538 5.228532 8.128353 0.000000 26 C 8.980143 3.028772 11.066725 1.400548 9.295104 27 C 8.047154 3.765216 9.704327 1.400289 7.931201 28 C 10.048206 4.410189 12.167559 2.421230 10.159223 29 C 9.221529 4.947469 10.938254 2.420434 8.923990 30 C 10.157373 5.207353 12.109940 2.792413 9.990703 31 C 11.415392 6.621859 13.386670 4.230939 11.103787 32 H 4.775931 4.234029 4.824290 5.696454 5.927200 33 H 3.249917 3.800409 6.104908 4.647138 3.886486 34 H 2.646205 4.410916 5.194182 5.927481 4.133392 35 H 6.317097 4.857265 5.723624 4.842774 6.503504 36 H 5.993529 5.800001 4.322651 6.365256 6.457578 37 H 6.880152 4.686019 5.939089 5.334308 7.534545 38 H 3.771892 5.611245 5.075619 5.596465 3.255602 39 H 4.695331 7.212739 3.374476 7.350499 4.263917 40 H 4.572066 8.505817 2.162048 9.972985 5.820625 41 H 5.659563 9.383925 2.139944 9.782485 5.328573 42 H 1.081186 6.830507 4.884064 8.231119 3.149098 43 H 7.528489 1.079716 9.783722 2.942528 8.467959 44 H 3.131976 8.537508 5.763321 8.743903 1.080287 45 H 9.133830 2.734615 11.312911 2.160692 9.671358 46 H 7.397612 4.023473 8.789957 2.144554 7.166123 47 H 10.926273 5.077214 13.163931 3.406425 11.098934 48 H 9.545834 5.889415 11.089647 3.405707 9.021135 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143349 8.076546 7.522087 8.388422 33 H 5.755079 4.909014 6.846556 6.150389 7.016375 34 H 6.962569 6.385383 8.189942 7.704159 8.516624 35 H 6.162557 4.636100 7.099716 5.818021 6.952358 36 H 7.643241 6.328622 8.696040 7.561440 8.660587 37 H 6.466066 5.532110 7.557641 6.772061 7.691277 38 H 6.936991 5.226518 7.792186 6.311382 7.520289 39 H 8.741367 6.936238 9.624965 8.014141 9.302230 40 H 11.144698 10.212323 12.378223 11.543045 12.560936 41 H 11.163369 9.420705 12.093965 10.500024 11.792785 42 H 9.247487 8.547094 10.396227 9.777062 10.636759 43 H 2.923156 4.302695 4.254192 5.302104 5.282166 44 H 9.916616 8.402504 10.679115 9.285028 10.390082 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339951 3.341164 0.000000 34 H 9.893817 2.573858 1.783483 0.000000 35 H 8.200737 3.061796 4.238098 4.687727 0.000000 36 H 9.943481 2.509400 4.736688 4.532744 1.778523 37 H 9.003742 2.491902 4.900990 4.835081 1.775137 38 H 8.697817 4.037876 2.548374 3.499532 3.434282 39 H 10.458423 4.277054 4.511722 4.671529 3.439439 40 H 13.925419 4.518387 6.127530 4.698698 6.488544 41 H 12.943036 5.762698 6.580689 6.223676 5.501797 42 H 11.942083 4.683696 3.643017 2.539145 6.703809 43 H 6.625248 5.171891 4.617361 5.172916 5.919775 44 H 11.413975 6.866882 4.775142 5.184956 7.118372 45 H 4.588771 6.832743 5.972507 6.974444 6.619809 46 H 4.605526 5.574612 4.396619 5.879929 3.792285 47 H 2.671225 8.955803 7.747515 9.034593 8.115529 48 H 2.672553 8.056063 6.631197 8.241837 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791468 0.000000 39 H 3.052551 4.605693 2.415214 0.000000 40 H 5.022553 6.229363 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506493 4.295010 42 H 6.219098 6.998013 4.581575 5.354617 4.198473 43 H 6.846022 5.664850 6.588523 8.267683 9.343650 44 H 7.141365 8.294921 3.774559 4.628913 6.596020 45 H 7.947497 6.666695 7.464459 9.246994 11.185466 46 H 5.505020 4.936364 4.299010 5.911028 9.446106 47 H 9.679171 8.465161 8.829153 10.685874 13.288422 48 H 7.813026 7.194274 6.398720 7.991237 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138540 0.000000 43 H 10.425419 7.478805 0.000000 44 H 5.536327 4.164860 9.324063 0.000000 45 H 11.601782 9.278633 2.277366 10.372194 0.000000 46 H 8.396525 7.964889 4.766838 7.606857 4.292403 47 H 13.148088 11.227649 4.714403 11.628780 2.464818 48 H 10.444469 10.192821 6.321579 9.266682 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890461 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957338605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000049 -0.000002878 -0.000001728 2 9 -0.000000109 -0.000002223 -0.000001146 3 9 -0.000000057 0.000001149 -0.000001419 4 8 -0.000000007 0.000001251 0.000000433 5 7 -0.000000327 -0.000001154 0.000002623 6 7 -0.000000075 -0.000000154 -0.000000910 7 7 -0.000000269 -0.000000013 0.000002896 8 7 0.000000065 -0.000001194 0.000003949 9 7 0.000000048 0.000002555 0.000001554 10 6 -0.000000094 -0.000000105 -0.000000163 11 6 0.000000073 -0.000000332 -0.000001667 12 6 -0.000000010 -0.000001400 0.000000943 13 6 -0.000000256 0.000000270 -0.000000542 14 6 0.000000181 0.000000964 -0.000002779 15 6 -0.000000024 -0.000001116 -0.000001468 16 6 0.000000380 -0.000000770 -0.000001125 17 6 0.000000283 0.000001789 -0.000000082 18 6 0.000000197 -0.000000967 -0.000000655 19 6 0.000000026 -0.000000581 -0.000001171 20 6 0.000000300 0.000002137 -0.000000784 21 6 -0.000000300 -0.000001661 0.000002521 22 6 -0.000000030 -0.000002700 -0.000001149 23 6 0.000000114 0.000000886 -0.000000942 24 6 0.000000038 -0.000000331 -0.000000309 25 6 -0.000000541 0.000000380 0.000004337 26 6 -0.000000116 -0.000001000 -0.000000408 27 6 0.000000039 0.000001126 0.000000257 28 6 -0.000000125 -0.000000376 0.000000247 29 6 -0.000000007 0.000001941 0.000000631 30 6 0.000000053 0.000001186 0.000000619 31 6 0.000000083 0.000002026 0.000001075 32 1 0.000000146 -0.000001301 -0.000002273 33 1 -0.000000099 -0.000001258 0.000001437 34 1 -0.000000146 -0.000002375 0.000000442 35 1 0.000000237 0.000001878 -0.000002268 36 1 0.000000305 0.000001412 -0.000002988 37 1 0.000000289 0.000000639 -0.000003890 38 1 -0.000000007 0.000001483 0.000001486 39 1 0.000000108 0.000002697 -0.000000019 40 1 0.000000003 -0.000001522 -0.000001559 41 1 0.000000151 0.000003237 -0.000000594 42 1 -0.000000213 -0.000002891 0.000002126 43 1 -0.000000119 -0.000003510 -0.000001073 44 1 -0.000000237 0.000000964 0.000004972 45 1 -0.000000039 -0.000002191 -0.000000790 46 1 0.000000066 0.000001789 0.000000193 47 1 -0.000000019 -0.000000886 0.000000109 48 1 0.000000094 0.000003127 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000122 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= 6.64D-11 DEPred=-1.20D-11 R=-5.54D+00 Trust test=-5.54D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.32789857D-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= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61830 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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-0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.153730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742414 -1.575320 2.611095 2 9 0 -3.549009 -0.892812 1.752689 3 9 0 -6.948420 -0.977024 -1.461299 4 8 0 -0.786733 0.285411 -1.240554 5 7 0 -2.176555 2.001757 0.771942 6 7 0 1.562161 -1.048768 0.241937 7 7 0 -1.970183 2.735651 -0.340521 8 7 0 -3.793194 3.475047 0.761728 9 7 0 8.674533 0.822584 -1.718221 10 6 0 -1.503635 -0.190101 -0.129164 11 6 0 -0.871362 -1.552374 0.278009 12 6 0 -1.367103 0.826938 1.029320 13 6 0 -2.977654 -0.400931 -0.488538 14 6 0 -0.777686 -2.496319 -0.923325 15 6 0 0.491054 -1.368112 0.894992 16 6 0 -3.933645 -0.747341 0.463664 17 6 0 -3.427270 -0.257176 -1.801622 18 6 0 2.658336 -0.942801 1.073572 19 6 0 -5.271767 -0.946235 0.173264 20 6 0 -4.761824 -0.448912 -2.146718 21 6 0 -3.273761 2.445903 1.406134 22 6 0 2.401155 -1.189197 2.394506 23 6 0 -5.660482 -0.789920 -1.148793 24 6 0 3.961471 -0.574991 0.488685 25 6 0 -2.963000 3.608066 -0.300677 26 6 0 5.147280 -0.667867 1.228121 27 6 0 4.015774 -0.122150 -0.835247 28 6 0 6.361352 -0.307380 0.665634 29 6 0 5.226182 0.239259 -1.407629 30 6 0 6.402977 0.149112 -0.656870 31 6 0 7.661379 0.522268 -1.245548 32 1 0 -1.530182 -1.985209 1.038803 33 1 0 -0.318840 1.128037 1.100257 34 1 0 -1.690814 0.404708 1.980764 35 1 0 -0.106675 -2.071772 -1.670576 36 1 0 -1.762972 -2.646176 -1.370766 37 1 0 -0.385893 -3.465424 -0.607146 38 1 0 -1.007185 1.226931 -1.351400 39 1 0 -2.700806 0.002984 -2.562553 40 1 0 -5.980664 -1.210139 0.947716 41 1 0 -5.109359 -0.338300 -3.166630 42 1 0 -3.640951 1.995488 2.317870 43 1 0 3.078610 -1.157083 3.234631 44 1 0 -3.084615 4.365049 -1.061734 45 1 0 5.127608 -1.037367 2.247925 46 1 0 3.095205 -0.057341 -1.403597 47 1 0 7.278720 -0.382136 1.238617 48 1 0 5.267628 0.592302 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.723032 4.678976 0.000000 4 O 4.542667 4.240033 6.293557 0.000000 5 N 4.969743 3.350227 6.052371 2.987907 0.000000 6 N 2.561670 5.332049 8.679640 3.081415 4.854339 7 N 5.886824 4.476603 6.310543 2.866058 1.348616 8 N 7.035489 4.485513 5.892218 4.818891 2.187283 9 N 9.349408 12.822042 15.728358 9.488534 11.195422 10 C 3.804286 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127219 6.347193 2.385509 3.818292 12 C 3.566920 2.870804 6.372485 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415932 2.829042 14 C 3.956143 4.172831 6.377745 2.799775 5.006341 15 C 1.746747 4.157362 7.813503 2.987882 4.299685 16 C 5.211769 1.353031 3.584286 3.724780 3.277185 17 C 6.212556 3.612753 3.610055 2.753477 3.645587 18 C 2.536694 6.244584 9.935618 4.328070 5.669002 19 C 6.519904 2.337805 2.341775 4.861210 4.316180 20 C 7.362216 4.107718 2.351575 4.142670 4.605212 21 C 5.809633 3.367919 5.782882 4.225872 1.342880 22 C 1.716806 5.992013 10.115671 5.054776 5.811224 23 C 7.466639 3.589917 1.338452 4.991812 4.860085 24 C 3.983417 7.622731 11.090076 5.126013 6.662975 25 C 7.005427 4.981729 6.184955 4.081610 2.085482 26 C 4.705203 8.714999 12.394940 6.497354 7.808557 27 C 4.970298 8.032265 11.015276 4.836782 6.740845 28 C 6.079881 9.986975 13.495269 7.421595 8.845297 29 C 6.288642 9.395380 12.235324 6.015413 7.915646 30 C 6.759825 10.292405 13.422931 7.214651 8.892815 31 C 8.194244 11.690366 14.688112 8.451433 10.151064 32 H 2.793708 2.403878 6.051798 3.302106 4.047829 33 H 3.273688 3.865681 7.412435 2.531470 2.079010 34 H 3.199755 2.277820 6.434237 3.347908 2.061009 35 H 4.393190 4.995833 6.931936 2.490725 5.181113 36 H 4.824822 4.002522 5.448223 3.092605 5.134738 37 H 3.899057 4.710886 7.070252 3.825002 5.915946 38 H 5.158980 4.537570 6.337805 0.973316 2.544870 39 H 6.411977 4.488119 4.496154 2.343314 3.922855 40 H 6.935414 2.581012 2.606579 5.831133 4.981809 41 H 8.315983 5.190557 2.588100 4.773246 5.439628 42 H 5.661320 2.944513 5.835863 4.871683 2.129409 43 H 2.453881 6.796420 11.073641 6.086785 6.607562 44 H 7.963907 5.981784 6.605027 4.685688 3.126034 45 H 4.432968 8.691940 12.632990 6.992758 8.047707 46 H 4.894654 7.403089 10.085809 3.900449 6.063358 47 H 6.784591 10.851948 14.493273 8.464245 9.762324 48 H 7.113975 9.871677 12.354627 6.178101 8.226024 6 7 8 9 10 6 N 0.000000 7 N 5.209466 0.000000 8 N 7.029573 2.255001 0.000000 9 N 7.611177 10.902653 12.985758 0.000000 10 C 3.205329 2.970247 4.412377 10.351122 0.000000 11 C 2.485347 4.469581 5.834900 10.037403 1.556069 12 C 3.566347 2.425564 3.601389 10.410737 1.547609 13 C 4.643620 3.297735 4.153489 11.780601 1.531774 14 C 2.987996 5.397705 6.898543 10.049448 2.544865 15 C 1.294501 4.942170 6.467513 8.865515 2.532862 16 C 5.508529 4.078374 4.235225 12.891525 2.562597 17 C 5.449512 3.635236 4.542483 12.150163 2.549900 18 C 1.380016 6.078969 7.825399 6.863331 4.397174 19 C 6.835042 4.971994 4.698958 14.184699 3.855128 20 C 6.786626 4.604026 4.979434 13.503184 3.841003 21 C 6.078998 2.198654 1.320684 12.456263 3.526897 22 C 2.314559 6.480231 7.924083 7.766406 4.755469 23 C 7.359871 5.167327 5.032574 14.436657 4.321898 24 C 2.458056 6.843424 8.752839 5.388562 5.513372 25 C 6.515950 1.322264 1.354851 12.049917 4.072497 26 C 3.737743 8.043808 9.864752 4.831550 6.804790 27 C 2.835342 6.651576 8.744721 4.834893 5.564805 28 C 4.874568 8.926749 10.836549 3.508616 7.905914 29 C 4.219613 7.691447 9.824743 3.511105 6.863619 30 C 5.067176 8.769268 10.818325 2.596150 7.931460 31 C 6.471570 9.923966 11.998137 1.157623 9.260198 32 H 3.327837 4.937881 5.917127 10.937142 2.141791 33 H 3.002225 2.717941 4.206447 9.429627 2.157013 34 H 3.964588 3.301471 3.915741 11.013516 2.200143 35 H 2.736651 5.324756 7.090396 9.246036 2.805019 36 H 4.026044 5.483467 6.792548 11.004296 2.764261 37 H 3.218087 6.405809 7.851984 10.085277 3.493645 38 H 3.784054 2.055597 4.157064 9.697098 1.936053 39 H 5.210013 3.597041 4.929440 11.436038 2.718802 40 H 7.577491 5.771722 5.174030 15.033761 4.716347 41 H 7.525442 5.224031 5.630799 13.908315 4.716928 42 H 6.375685 3.225888 2.152638 13.012949 3.915723 43 H 3.356719 7.309268 8.648327 7.730728 5.766034 44 H 7.252688 2.101676 2.149233 12.298682 4.911066 45 H 4.091030 8.444782 10.106995 5.636524 7.095195 46 H 2.457831 5.881249 8.038435 5.657045 4.774006 47 H 5.840961 9.887188 11.734247 3.484614 8.890302 48 H 4.855242 7.832879 10.030374 3.488477 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899265 3.069129 0.000000 15 C 1.506916 2.879068 3.857659 2.487736 0.000000 16 C 3.171770 3.063569 1.393056 3.865584 4.488803 17 C 3.540491 3.665218 1.395353 3.578473 4.884585 18 C 3.669232 4.397510 5.873517 4.266997 2.215828 19 C 4.443190 4.373028 2.449141 4.878732 5.823141 20 C 4.715149 4.820699 2.436211 4.643482 6.139190 21 C 4.799001 2.529502 3.432481 6.006857 5.383475 22 C 3.914182 4.486457 6.153446 4.777196 2.434962 23 C 5.054975 5.078534 2.790128 5.177290 6.507899 24 C 4.935173 5.536370 7.009759 5.305175 3.583005 25 C 5.598212 3.471376 4.013422 6.513586 6.174339 26 C 6.157038 6.686640 8.308594 6.563321 4.720356 27 C 5.212387 5.775184 7.007565 5.349925 4.119442 28 C 7.349313 7.819716 9.410521 7.634271 5.969770 29 C 6.575056 7.053758 8.279946 6.615464 5.505193 30 C 7.528948 7.979776 9.398251 7.657102 6.297704 31 C 8.912520 9.315650 10.705811 8.968473 7.718096 32 H 1.095536 2.816888 2.633987 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176288 2.632265 34 H 2.720487 1.090097 2.898700 4.205175 3.013692 35 H 2.156734 4.156998 3.525825 1.090357 2.726638 36 H 2.170214 4.240241 2.700909 1.092451 3.442055 37 H 2.163085 4.697357 4.015272 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754797 3.745029 39 H 3.719516 3.919084 2.131040 3.554149 4.901275 40 H 5.164359 5.043935 3.425742 5.676798 6.473860 41 H 5.594653 5.741799 3.423487 5.334122 6.994420 42 H 4.941557 2.862909 3.749494 6.235379 5.514693 43 H 4.949762 5.344540 7.149272 5.826935 3.494838 44 H 6.458273 4.454277 4.801516 7.240127 7.034437 45 H 6.335096 6.865996 8.578377 6.859873 4.841224 46 H 4.560326 5.158801 6.151016 4.602016 3.712578 47 H 8.289515 8.732464 10.400800 8.605198 6.867506 48 H 7.044913 7.487004 8.529250 6.954236 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623021 6.765459 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394187 4.197607 6.839861 4.125360 4.818407 22 C 6.637249 7.242009 1.368108 7.991663 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897036 7.742094 1.474970 9.246080 9.113568 25 C 4.527244 4.172347 7.361954 5.128029 4.806527 26 C 9.113392 9.103347 2.508848 10.476008 10.470331 27 C 8.079065 7.506732 2.481874 9.378413 8.881045 28 C 10.306372 10.094900 3.779219 11.661047 11.474075 29 C 9.400933 8.676631 3.761310 10.682301 10.038929 30 C 10.435754 9.905013 4.267205 11.755362 11.279630 31 C 11.788888 11.129910 5.705715 13.093349 12.493649 32 H 2.764008 3.827932 4.316423 3.978452 4.790748 33 H 4.121785 4.472366 3.626659 5.449166 5.724485 34 H 2.942635 4.214240 4.642617 4.232650 5.214967 35 H 4.577640 3.786328 4.055886 5.598638 4.952857 36 H 3.417971 2.943272 5.331439 4.193503 3.797787 37 H 4.595775 4.579258 4.296018 5.552216 5.533389 38 H 3.969429 2.874385 4.901456 5.023336 4.187875 39 H 3.352740 1.083720 6.544946 3.872409 2.150563 40 H 2.153782 3.871281 8.644051 1.082569 3.411827 41 H 3.837792 2.167775 8.870278 3.398654 1.083160 42 H 3.323682 4.700039 7.061362 3.989064 5.211909 43 H 7.551018 8.276482 2.211950 8.896360 9.535871 44 H 5.402242 4.693592 8.106435 5.875252 5.211951 45 H 9.239805 9.497025 2.735937 10.604693 10.837898 46 H 7.305305 6.537663 2.666695 8.560539 7.901801 47 H 11.245046 11.130000 4.657202 12.608248 12.507584 48 H 9.738724 8.759007 4.631821 10.965089 10.087388 21 22 23 24 25 21 C 0.000000 22 C 6.811424 0.000000 23 C 4.763889 8.815008 0.000000 24 C 7.894055 2.538501 9.762659 0.000000 25 C 2.088157 7.684523 5.228574 8.128306 0.000000 26 C 8.980044 3.028770 11.066722 1.400548 9.295024 27 C 8.047112 3.765221 9.704337 1.400289 7.931177 28 C 10.048100 4.410188 12.167558 2.421230 10.159135 29 C 9.221474 4.947474 10.938266 2.420435 8.923951 30 C 10.157288 5.207355 12.109946 2.792414 9.990633 31 C 11.415300 6.621863 13.386679 4.230941 11.103709 32 H 4.775956 4.234026 4.824279 5.696455 5.927217 33 H 3.249907 3.800398 6.104910 4.647083 3.886482 34 H 2.646204 4.410887 5.194181 5.927431 4.133392 35 H 6.317117 4.857267 5.723650 4.842786 6.503520 36 H 5.993574 5.800001 4.322678 6.365266 6.457608 37 H 6.880179 4.686018 5.939106 5.334325 7.534564 38 H 3.771903 5.611262 5.075619 5.596461 3.255616 39 H 4.695382 7.212748 3.374477 7.350514 4.263970 40 H 4.572102 8.505793 2.162048 9.972972 5.820643 41 H 5.659627 9.383927 2.139944 9.782501 5.328634 42 H 1.081186 6.830456 4.884133 8.231044 3.149097 43 H 7.528448 1.079716 9.783708 2.942531 8.467946 44 H 3.131976 8.537500 5.763364 8.743862 1.080287 45 H 9.133717 2.734609 11.312904 2.160692 9.671264 46 H 7.397604 4.023480 8.789974 2.144554 7.166135 47 H 10.926149 5.077211 13.163927 3.406425 11.098828 48 H 9.545795 5.889421 11.089664 3.405707 9.021113 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808798 6.143345 8.076551 7.522084 8.388423 33 H 5.755006 4.908974 6.846479 6.150340 7.016310 34 H 6.962502 6.385347 8.189873 7.704117 8.516566 35 H 6.162584 4.636096 7.099741 5.818021 6.952373 36 H 7.643265 6.328617 8.696064 7.561440 8.660601 37 H 6.466107 5.532105 7.557680 6.772063 7.691300 38 H 6.936975 5.226524 7.792167 6.311380 7.520276 39 H 8.741379 6.936260 9.624979 8.014164 9.302249 40 H 11.144677 10.212319 12.378202 11.543041 12.560924 41 H 11.163382 9.420729 12.093983 10.500051 11.792809 42 H 9.247379 8.547045 10.396112 9.777000 10.636666 43 H 2.923151 4.302704 4.254190 5.302113 5.282172 44 H 9.916540 8.402486 10.679030 9.284995 10.390016 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339883 3.341172 0.000000 34 H 9.893757 2.573869 1.783483 0.000000 35 H 8.200753 3.061796 4.238078 4.687721 0.000000 36 H 9.943496 2.509400 4.736682 4.532754 1.778523 37 H 9.003767 2.491903 4.900980 4.835082 1.775137 38 H 8.697801 4.037876 2.548376 3.499530 3.434273 39 H 10.458443 4.277037 4.511728 4.671530 3.439440 40 H 13.925407 4.518387 6.127527 4.698694 6.488575 41 H 12.943063 5.762681 6.580695 6.223678 5.501813 42 H 11.941983 4.683728 3.643003 2.539144 6.703835 43 H 6.625254 5.171887 4.617357 5.172890 5.919776 44 H 11.413901 6.866899 4.775140 5.184956 7.118389 45 H 4.588770 6.832755 5.972429 6.974370 6.619846 46 H 4.605526 5.574603 4.396602 5.879912 3.792261 47 H 2.671226 8.955810 7.747431 9.034515 8.115561 48 H 2.672554 8.056056 6.631158 8.241803 6.046498 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946207 4.791462 0.000000 39 H 3.052530 4.605680 2.415221 0.000000 40 H 5.022597 6.229395 5.996727 4.954909 0.000000 41 H 4.444067 6.216188 4.751089 2.506494 4.295011 42 H 6.219154 6.998048 4.581587 5.354668 4.198526 43 H 6.846020 5.664845 6.588544 8.267693 9.343620 44 H 7.141394 8.294941 3.774574 4.628971 6.596037 45 H 7.947533 6.666752 7.464440 9.247005 11.185441 46 H 5.505000 4.936335 4.299032 5.911054 9.446110 47 H 9.679202 8.465211 8.829128 10.685886 13.288396 48 H 7.813016 7.194263 6.398723 7.991263 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138609 0.000000 43 H 10.425420 7.478747 0.000000 44 H 5.536394 4.164859 9.324057 0.000000 45 H 11.601793 9.278508 2.277347 10.372104 0.000000 46 H 8.396552 7.964873 4.766851 7.606876 4.292404 47 H 13.148104 11.227515 4.714397 11.628676 2.464816 48 H 10.444501 10.192775 6.321590 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890444 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952941009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1664 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000102 -0.000003135 -0.000001585 2 9 0.000000050 -0.000002322 -0.000001133 3 9 0.000000392 0.000001204 -0.000001283 4 8 0.000000207 0.000001476 0.000000377 5 7 0.000000139 -0.000001018 0.000002188 6 7 0.000000264 -0.000000206 -0.000001326 7 7 -0.000000047 0.000000634 0.000003272 8 7 -0.000000500 -0.000001169 0.000003919 9 7 0.000000105 0.000002673 0.000001474 10 6 -0.000000002 0.000000180 -0.000000235 11 6 0.000000149 -0.000000542 -0.000001704 12 6 -0.000000372 -0.000001285 0.000001055 13 6 0.000000456 0.000000397 -0.000000399 14 6 0.000000293 0.000001034 -0.000002746 15 6 -0.000000110 -0.000000913 -0.000001182 16 6 -0.000000516 -0.000000950 -0.000000733 17 6 -0.000000052 0.000001767 -0.000000586 18 6 -0.000000105 -0.000001220 -0.000000919 19 6 0.000000269 -0.000000566 -0.000001165 20 6 -0.000000044 0.000002055 -0.000000478 21 6 -0.000000529 -0.000001972 0.000003033 22 6 -0.000000190 -0.000002368 -0.000001053 23 6 -0.000000006 0.000000885 -0.000001382 24 6 -0.000000058 -0.000000247 -0.000000378 25 6 -0.000000105 -0.000000151 0.000003737 26 6 -0.000000024 -0.000001186 -0.000000234 27 6 0.000000060 0.000001268 0.000000237 28 6 0.000000258 -0.000000215 -0.000000006 29 6 0.000000072 0.000002008 0.000000634 30 6 -0.000000056 0.000001210 0.000000708 31 6 -0.000000129 0.000001707 0.000001255 32 1 0.000000008 -0.000001313 -0.000002217 33 1 -0.000000208 -0.000001366 0.000001315 34 1 -0.000000083 -0.000002404 0.000000527 35 1 0.000000196 0.000001871 -0.000002223 36 1 0.000000184 0.000001463 -0.000003026 37 1 0.000000224 0.000000638 -0.000003811 38 1 -0.000000073 0.000001429 0.000001432 39 1 0.000000134 0.000002738 -0.000000044 40 1 0.000000005 -0.000001516 -0.000001662 41 1 0.000000211 0.000003245 -0.000000490 42 1 -0.000000239 -0.000002996 0.000002321 43 1 -0.000000095 -0.000003501 -0.000000995 44 1 -0.000000214 0.000000955 0.000004909 45 1 -0.000000092 -0.000002256 -0.000000826 46 1 0.000000067 0.000001790 0.000000257 47 1 -0.000000089 -0.000000925 0.000000018 48 1 0.000000094 0.000003115 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000098 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= -2.55D-11 DEPred=-6.15D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.40947330D-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= 2.99135040D-03 Quartic linear search produced a step of -0.36266. Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 0.00000 2.07369 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 -0.00000 0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 -0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 0.00000 -0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 -0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00001 -0.00000 -0.00001 3.02914 D9 0.01535 -0.00000 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0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 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 0.000015 0.000004 NO Predicted change in Energy=-2.734131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575305 2.611103 2 9 0 -3.549009 -0.892820 1.752687 3 9 0 -6.948412 -0.977027 -1.461310 4 8 0 -0.786728 0.285422 -1.240544 5 7 0 -2.176565 2.001760 0.771947 6 7 0 1.562164 -1.048764 0.241941 7 7 0 -1.970189 2.735656 -0.340515 8 7 0 -3.793225 3.475027 0.761712 9 7 0 8.674537 0.822565 -1.718233 10 6 0 -1.503634 -0.190094 -0.129156 11 6 0 -0.871359 -1.552366 0.278018 12 6 0 -1.367109 0.826944 1.029329 13 6 0 -2.977651 -0.400926 -0.488536 14 6 0 -0.777684 -2.496312 -0.923315 15 6 0 0.491057 -1.368102 0.895000 16 6 0 -3.933643 -0.747344 0.463661 17 6 0 -3.427264 -0.257167 -1.801621 18 6 0 2.658340 -0.942796 1.073574 19 6 0 -5.271763 -0.946241 0.173257 20 6 0 -4.761816 -0.448906 -2.146721 21 6 0 -3.273786 2.445891 1.406126 22 6 0 2.401160 -1.189184 2.394510 23 6 0 -5.660475 -0.789920 -1.148800 24 6 0 3.961476 -0.574992 0.488684 25 6 0 -2.963021 3.608055 -0.300685 26 6 0 5.147288 -0.667886 1.228112 27 6 0 4.015776 -0.122139 -0.835244 28 6 0 6.361360 -0.307404 0.665623 29 6 0 5.226184 0.239265 -1.407629 30 6 0 6.402981 0.149101 -0.656877 31 6 0 7.661383 0.522251 -1.245558 32 1 0 -1.530179 -1.985200 1.038813 33 1 0 -0.318847 1.128048 1.100269 34 1 0 -1.690822 0.404714 1.980772 35 1 0 -0.106672 -2.071768 -1.670566 36 1 0 -1.762970 -2.646169 -1.370755 37 1 0 -0.385893 -3.465418 -0.607134 38 1 0 -1.007182 1.226940 -1.351390 39 1 0 -2.700799 0.002998 -2.562549 40 1 0 -5.980662 -1.210151 0.947706 41 1 0 -5.109349 -0.338290 -3.166633 42 1 0 -3.640979 1.995472 2.317857 43 1 0 3.078618 -1.157066 3.234633 44 1 0 -3.084636 4.365035 -1.061744 45 1 0 5.127617 -1.037398 2.247913 46 1 0 3.095204 -0.057317 -1.403589 47 1 0 7.278731 -0.382174 1.238600 48 1 0 5.267627 0.592318 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542662 4.240033 6.293558 0.000000 5 N 4.969744 3.350231 6.052366 2.987907 0.000000 6 N 2.561670 5.332051 8.679638 3.081413 4.854349 7 N 5.886822 4.476606 6.310539 2.866057 1.348616 8 N 7.035494 4.485505 5.892182 4.818883 2.187283 9 N 9.349407 12.822048 15.728353 9.488532 11.195442 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385510 3.818291 12 C 3.566921 2.870805 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956144 4.172819 6.377739 2.799779 5.006340 15 C 1.746747 4.157362 7.813504 2.987879 4.299689 16 C 5.211774 1.353031 3.584286 3.724781 3.277184 17 C 6.212558 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244588 9.935618 4.328066 5.669013 19 C 6.519909 2.337805 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605205 21 C 5.809638 3.367914 5.782857 4.225866 1.342880 22 C 1.716806 5.992018 10.115674 5.054771 5.811231 23 C 7.466643 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622736 11.090075 5.126010 6.662990 25 C 7.005428 4.981726 6.184931 4.081602 2.085482 26 C 4.705203 8.715008 12.394939 6.497353 7.808580 27 C 4.970298 8.032267 11.015272 4.836777 6.740853 28 C 6.079881 9.986983 13.495268 7.421595 8.845321 29 C 6.288641 9.395383 12.235319 6.015410 7.915658 30 C 6.759824 10.292411 13.422928 7.214649 8.892834 31 C 8.194243 11.690372 14.688108 8.451432 10.151084 32 H 2.793710 2.403869 6.051800 3.302107 4.047825 33 H 3.273686 3.865683 7.412433 2.531469 2.079011 34 H 3.199759 2.277822 6.434236 3.347908 2.061009 35 H 4.393190 4.995824 6.931930 2.490730 5.181115 36 H 4.824824 4.002507 5.448215 3.092609 5.134733 37 H 3.899059 4.710872 7.070245 3.825006 5.915945 38 H 5.158976 4.537572 6.337804 0.973316 2.544870 39 H 6.411979 4.488120 4.496153 2.343316 3.922848 40 H 6.935420 2.581013 2.606578 5.831134 4.981808 41 H 8.315987 5.190557 2.588100 4.773248 5.439620 42 H 5.661328 2.944505 5.835835 4.871678 2.129410 43 H 2.453881 6.796427 11.073645 6.086778 6.607567 44 H 7.963906 5.981781 6.605001 4.685680 3.126034 45 H 4.432968 8.691950 12.632991 6.992757 8.047734 46 H 4.894653 7.403088 10.085803 3.900442 6.063358 47 H 6.784592 10.851958 14.493273 8.464246 9.762353 48 H 7.113975 9.871679 12.354620 6.178097 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902670 12.985791 0.000000 10 C 3.205330 2.970245 4.412367 10.351125 0.000000 11 C 2.485347 4.469580 5.834890 10.037402 1.556069 12 C 3.566357 2.425563 3.601388 10.410753 1.547609 13 C 4.643620 3.297732 4.153468 11.780601 1.531774 14 C 2.987994 5.397705 6.898528 10.049444 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078374 4.235206 12.891527 2.562597 17 C 5.449510 3.635229 4.542453 12.150159 2.549900 18 C 1.380016 6.078976 7.825415 6.863330 4.397175 19 C 6.835041 4.971994 4.698932 14.184699 3.855128 20 C 6.786624 4.604020 4.979397 13.503178 3.841003 21 C 6.079009 2.198654 1.320684 12.456292 3.526889 22 C 2.314559 6.480233 7.924096 7.766404 4.755469 23 C 7.359869 5.167323 5.032540 14.436653 4.321898 24 C 2.458056 6.843435 8.752861 5.388561 5.513374 25 C 6.515957 1.322264 1.354851 12.049944 4.072489 26 C 3.737742 8.043828 9.864787 4.831551 6.804794 27 C 2.835344 6.651581 8.744733 4.834893 5.564806 28 C 4.874567 8.926771 10.836586 3.508616 7.905919 29 C 4.219614 7.691455 9.824761 3.511104 6.863620 30 C 5.067176 8.769284 10.818354 2.596150 7.931463 31 C 6.471570 9.923984 11.998169 1.157623 9.260201 32 H 3.327837 4.937878 5.917115 10.937142 2.141790 33 H 3.002239 2.717939 4.206451 9.429646 2.157013 34 H 3.964599 3.301471 3.915741 11.013532 2.200143 35 H 2.736646 5.324758 7.090386 9.246030 2.805020 36 H 4.026042 5.483464 6.792524 11.004290 2.764259 37 H 3.218085 6.405809 7.851969 10.085273 3.493645 38 H 3.784055 2.055596 4.157057 9.697102 1.936053 39 H 5.210011 3.597033 4.929410 11.436031 2.718803 40 H 7.577491 5.771724 5.174009 15.033762 4.716347 41 H 7.525440 5.224023 5.630760 13.908306 4.716928 42 H 6.375696 3.225888 2.152638 13.012981 3.915715 43 H 3.356719 7.309269 8.648343 7.730726 5.766033 44 H 7.252694 2.101676 2.149233 12.298708 4.911058 45 H 4.091028 8.444806 10.107036 5.636525 7.095200 46 H 2.457834 5.881244 8.038434 5.657044 4.774004 47 H 5.840959 9.887213 11.734292 3.484614 8.890308 48 H 4.855243 7.832883 10.030385 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171767 3.063569 1.393056 3.865575 4.488804 17 C 3.540493 3.665217 1.395353 3.578473 4.884586 18 C 3.669232 4.397520 5.873517 4.266994 2.215827 19 C 4.443188 4.373027 2.449141 4.878723 5.823141 20 C 4.715151 4.820697 2.436212 4.643480 6.139191 21 C 4.798994 2.529502 3.432464 6.006845 5.383478 22 C 3.914182 4.486463 6.153447 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177284 6.507900 24 C 4.935173 5.536383 7.009760 5.305172 3.583005 25 C 5.598205 3.471375 4.013407 6.513576 6.174338 26 C 6.157036 6.686659 8.308597 6.563313 4.720355 27 C 5.212388 5.775192 7.007564 5.349927 4.119443 28 C 7.349312 7.819735 9.410523 7.634264 5.969770 29 C 6.575057 7.053768 8.279944 6.615465 5.505193 30 C 7.528947 7.979791 9.398251 7.657098 6.297704 31 C 8.912520 9.315666 10.705811 8.968468 7.718096 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632270 34 H 2.720488 1.090097 2.898700 4.205174 3.013697 35 H 2.156734 4.157002 3.525822 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754800 3.745027 39 H 3.719520 3.919082 2.131040 3.554154 4.901276 40 H 5.164356 5.043935 3.425742 5.676787 6.473860 41 H 5.594655 5.741797 3.423487 5.334123 6.994421 42 H 4.941549 2.862909 3.749477 6.235366 5.514697 43 H 4.949762 5.344544 7.149274 5.826935 3.494838 44 H 6.458266 4.454276 4.801500 7.240116 7.034436 45 H 6.335092 6.866017 8.578380 6.859861 4.841222 46 H 4.560328 5.158803 6.151012 4.602024 3.712580 47 H 8.289513 8.732486 10.400803 8.605189 6.867505 48 H 7.044915 7.487012 8.529248 6.954240 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765457 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394171 4.197585 6.839877 4.125341 4.818382 22 C 6.637253 7.242009 1.368109 7.991667 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897039 7.742092 1.474970 9.246081 9.113566 25 C 4.527232 4.172323 7.361965 5.128014 4.806500 26 C 9.113397 9.103346 2.508848 10.476012 10.470330 27 C 8.079065 7.506728 2.481873 9.378412 8.881040 28 C 10.306377 10.094898 3.779219 11.661050 11.474073 29 C 9.400933 8.676626 3.761310 10.682299 10.038923 30 C 10.435757 9.905010 4.267205 11.755363 11.279626 31 C 11.788890 11.129906 5.705714 13.093349 12.493644 32 H 2.764006 3.827937 4.316423 3.978452 4.790753 33 H 4.121785 4.472364 3.626673 5.449165 5.724483 34 H 2.942636 4.214239 4.642629 4.232650 5.214966 35 H 4.577633 3.786328 4.055881 5.598630 4.952855 36 H 3.417959 2.943272 5.331436 4.193490 3.797784 37 H 4.595765 4.579258 4.296016 5.552205 5.533387 38 H 3.969430 2.874383 4.901455 5.023337 4.187874 39 H 3.352740 1.083720 6.544944 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323663 4.700017 7.061381 3.989040 5.211883 43 H 7.551023 8.276483 2.211950 8.896366 9.535873 44 H 5.402230 4.693566 8.106444 5.875237 5.211922 45 H 9.239811 9.497024 2.735936 10.604698 10.837897 46 H 7.305302 6.537657 2.666694 8.560535 7.901794 47 H 11.245052 11.130000 4.657203 12.608252 12.507583 48 H 9.738723 8.759001 4.631821 10.965086 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763865 8.815011 0.000000 24 C 7.894076 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228552 8.128323 0.000000 26 C 8.980077 3.028770 11.066723 1.400548 9.295052 27 C 8.047125 3.765220 9.704334 1.400289 7.931185 28 C 10.048134 4.410189 12.167558 2.421230 10.159165 29 C 9.221491 4.947472 10.938261 2.420435 8.923964 30 C 10.157315 5.207354 12.109944 2.792413 9.990657 31 C 11.415329 6.621861 13.386675 4.230940 11.103735 32 H 4.775945 4.234027 4.824282 5.696455 5.927208 33 H 3.249911 3.800403 6.104908 4.647101 3.886484 34 H 2.646204 4.410896 5.194181 5.927446 4.133392 35 H 6.317110 4.857264 5.723644 4.842781 6.503513 36 H 5.993555 5.800001 4.322669 6.365263 6.457592 37 H 6.880168 4.686019 5.939099 5.334322 7.534554 38 H 3.771899 5.611258 5.075618 5.596462 3.255609 39 H 4.695361 7.212747 3.374477 7.350510 4.263945 40 H 4.572086 8.505799 2.162048 9.972975 5.820631 41 H 5.659600 9.383927 2.139944 9.782496 5.328604 42 H 1.081186 6.830473 4.884106 8.231068 3.149097 43 H 7.528464 1.079716 9.783712 2.942530 8.467954 44 H 3.131976 8.537506 5.763340 8.743877 1.080287 45 H 9.133754 2.734610 11.312906 2.160692 9.671297 46 H 7.397606 4.023478 8.789968 2.144554 7.166131 47 H 10.926190 5.077212 13.163928 3.406425 11.098865 48 H 9.545806 5.889419 11.089658 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808797 6.143346 8.076549 7.522085 8.388423 33 H 5.755029 4.908985 6.846503 6.150354 7.016329 34 H 6.962522 6.385357 8.189894 7.704129 8.516583 35 H 6.162574 4.636097 7.099732 5.818021 6.952368 36 H 7.643257 6.328618 8.696056 7.561439 8.660596 37 H 6.466097 5.532110 7.557670 6.772066 7.691296 38 H 6.936981 5.226522 7.792173 6.311380 7.520280 39 H 8.741377 6.936254 9.624976 8.014157 9.302244 40 H 11.144682 10.212319 12.378207 11.543041 12.560926 41 H 11.163379 9.420722 12.093978 10.500043 11.792802 42 H 9.247414 8.547060 10.396149 9.777019 10.636695 43 H 2.923152 4.302701 4.254190 5.302110 5.282170 44 H 9.916568 8.402493 10.679060 9.285006 10.390039 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339903 3.341170 0.000000 34 H 9.893774 2.573865 1.783483 0.000000 35 H 8.200747 3.061796 4.238085 4.687723 0.000000 36 H 9.943491 2.509401 4.736683 4.532750 1.778523 37 H 9.003763 2.491902 4.900984 4.835081 1.775137 38 H 8.697805 4.037876 2.548375 3.499531 3.434278 39 H 10.458437 4.277043 4.511726 4.671530 3.439444 40 H 13.925409 4.518385 6.127527 4.698695 6.488565 41 H 12.943055 5.762686 6.580692 6.223677 5.501812 42 H 11.942015 4.683715 3.643008 2.539145 6.703826 43 H 6.625251 5.171889 4.617361 5.172898 5.919774 44 H 11.413926 6.866889 4.775142 5.184956 7.118382 45 H 4.588770 6.832751 5.972454 6.974393 6.619832 46 H 4.605526 5.574605 4.396605 5.879916 3.792268 47 H 2.671226 8.955808 7.747457 9.034538 8.115550 48 H 2.672554 8.056058 6.631168 8.241812 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791465 0.000000 39 H 3.052537 4.605686 2.415218 0.000000 40 H 5.022582 6.229381 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751087 2.506494 4.295010 42 H 6.219133 6.998034 4.581583 5.354648 4.198505 43 H 6.846021 5.664847 6.588539 8.267691 9.343628 44 H 7.141377 8.294930 3.774566 4.628943 6.596025 45 H 7.947521 6.666736 7.464447 9.247003 11.185447 46 H 5.505006 4.936348 4.299025 5.911046 9.446108 47 H 9.679192 8.465199 8.829136 10.685883 13.288403 48 H 7.813019 7.194270 6.398721 7.991255 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138582 0.000000 43 H 10.425421 7.478767 0.000000 44 H 5.536360 4.164859 9.324063 0.000000 45 H 11.601790 9.278549 2.277353 10.372136 0.000000 46 H 8.396545 7.964877 4.766847 7.606870 4.292404 47 H 13.148100 11.227558 4.714399 11.628713 2.464817 48 H 10.444492 10.192789 6.321586 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957204535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000000 -0.000002981 -0.000001606 2 9 -0.000000067 -0.000002257 -0.000001112 3 9 0.000000117 0.000001164 -0.000001361 4 8 0.000000048 0.000001353 0.000000486 5 7 -0.000000028 -0.000000826 0.000002448 6 7 0.000000006 -0.000000180 -0.000001004 7 7 -0.000000488 0.000000106 0.000003142 8 7 -0.000000382 -0.000001174 0.000003948 9 7 0.000000126 0.000002607 0.000001501 10 6 -0.000000049 0.000000020 -0.000000307 11 6 0.000000105 -0.000000452 -0.000001686 12 6 -0.000000235 -0.000001293 0.000000989 13 6 0.000000029 0.000000300 -0.000000504 14 6 0.000000252 0.000001009 -0.000002772 15 6 0.000000012 -0.000001032 -0.000001497 16 6 0.000000085 -0.000000852 -0.000001054 17 6 0.000000166 0.000001790 -0.000000202 18 6 0.000000056 -0.000001059 -0.000000866 19 6 0.000000133 -0.000000575 -0.000001114 20 6 0.000000210 0.000002113 -0.000000660 21 6 -0.000000286 -0.000001982 0.000002787 22 6 -0.000000058 -0.000002551 -0.000001122 23 6 0.000000022 0.000000887 -0.000001199 24 6 0.000000038 -0.000000290 -0.000000296 25 6 0.000000026 0.000000268 0.000003957 26 6 -0.000000119 -0.000001099 -0.000000346 27 6 0.000000052 0.000001189 0.000000292 28 6 0.000000074 -0.000000245 -0.000000002 29 6 0.000000157 0.000001970 0.000000660 30 6 0.000000097 0.000001202 0.000000623 31 6 -0.000000280 0.000001831 0.000001272 32 1 0.000000097 -0.000001315 -0.000002248 33 1 -0.000000177 -0.000001321 0.000001380 34 1 -0.000000098 -0.000002394 0.000000499 35 1 0.000000193 0.000001861 -0.000002229 36 1 0.000000260 0.000001439 -0.000002999 37 1 0.000000255 0.000000645 -0.000003856 38 1 -0.000000028 0.000001383 0.000001458 39 1 0.000000096 0.000002698 -0.000000016 40 1 -0.000000027 -0.000001523 -0.000001595 41 1 0.000000176 0.000003232 -0.000000539 42 1 -0.000000209 -0.000002933 0.000002233 43 1 -0.000000109 -0.000003513 -0.000001022 44 1 -0.000000254 0.000001003 0.000004934 45 1 -0.000000068 -0.000002198 -0.000000825 46 1 0.000000070 0.000001773 0.000000231 47 1 -0.000000083 -0.000000891 0.000000065 48 1 0.000000086 0.000003092 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000073 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -3.91D-11 DEPred=-2.73D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.20799548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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 0.000015 0.000004 NO Predicted change in Energy=-9.611569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742415 -1.575320 2.611096 2 9 0 -3.549010 -0.892812 1.752688 3 9 0 -6.948417 -0.977023 -1.461306 4 8 0 -0.786731 0.285413 -1.240552 5 7 0 -2.176556 2.001757 0.771945 6 7 0 1.562161 -1.048768 0.241937 7 7 0 -1.970186 2.735650 -0.340519 8 7 0 -3.793196 3.475046 0.761732 9 7 0 8.674531 0.822584 -1.718223 10 6 0 -1.503635 -0.190100 -0.129162 11 6 0 -0.871362 -1.552374 0.278011 12 6 0 -1.367104 0.826938 1.029323 13 6 0 -2.977653 -0.400929 -0.488538 14 6 0 -0.777687 -2.496319 -0.923323 15 6 0 0.491054 -1.368112 0.894993 16 6 0 -3.933645 -0.747340 0.463662 17 6 0 -3.427267 -0.257175 -1.801624 18 6 0 2.658336 -0.942802 1.073571 19 6 0 -5.271766 -0.946235 0.173260 20 6 0 -4.761820 -0.448911 -2.146721 21 6 0 -3.273762 2.445902 1.406139 22 6 0 2.401156 -1.189196 2.394506 23 6 0 -5.660479 -0.789919 -1.148797 24 6 0 3.961471 -0.574992 0.488684 25 6 0 -2.963004 3.608064 -0.300675 26 6 0 5.147280 -0.667864 1.228120 27 6 0 4.015775 -0.122155 -0.835249 28 6 0 6.361351 -0.307377 0.665633 29 6 0 5.226182 0.239254 -1.407632 30 6 0 6.402976 0.149111 -0.656872 31 6 0 7.661378 0.522267 -1.245550 32 1 0 -1.530182 -1.985208 1.038805 33 1 0 -0.318840 1.128037 1.100260 34 1 0 -1.690815 0.404708 1.980766 35 1 0 -0.106675 -2.071774 -1.670573 36 1 0 -1.762974 -2.646174 -1.370764 37 1 0 -0.385898 -3.465424 -0.607143 38 1 0 -1.007185 1.226932 -1.351398 39 1 0 -2.700802 0.002985 -2.562553 40 1 0 -5.980664 -1.210139 0.947711 41 1 0 -5.109354 -0.338299 -3.166633 42 1 0 -3.640949 1.995488 2.317875 43 1 0 3.078612 -1.157082 3.234630 44 1 0 -3.084620 4.365046 -1.061733 45 1 0 5.127607 -1.037361 2.247926 46 1 0 3.095205 -0.057349 -1.403600 47 1 0 7.278720 -0.382130 1.238617 48 1 0 5.267628 0.592294 -2.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723034 4.678976 0.000000 4 O 4.542665 4.240033 6.293557 0.000000 5 N 4.969744 3.350226 6.052371 2.987908 0.000000 6 N 2.561670 5.332050 8.679638 3.081413 4.854340 7 N 5.886825 4.476599 6.310539 2.866057 1.348616 8 N 7.035489 4.485510 5.892218 4.818893 2.187283 9 N 9.349407 12.822042 15.728353 9.488530 11.195422 10 C 3.804286 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347192 2.385509 3.818291 12 C 3.566921 2.870803 6.372485 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829042 14 C 3.956143 4.172828 6.377742 2.799776 5.006341 15 C 1.746747 4.157363 7.813503 2.987881 4.299686 16 C 5.211772 1.353031 3.584286 3.724780 3.277184 17 C 6.212556 3.612753 3.610055 2.753477 3.645587 18 C 2.536694 6.244585 9.935617 4.328067 5.669002 19 C 6.519906 2.337805 2.341775 4.861210 4.316179 20 C 7.362217 4.107718 2.351575 4.142670 4.605212 21 C 5.809633 3.367918 5.782884 4.225873 1.342880 22 C 1.716806 5.992015 10.115672 5.054774 5.811225 23 C 7.466640 3.589917 1.338452 4.991812 4.860085 24 C 3.983417 7.622732 11.090074 5.126009 6.662976 25 C 7.005427 4.981725 6.184950 4.081610 2.085482 26 C 4.705203 8.715001 12.394938 6.497351 7.808556 27 C 4.970298 8.032266 11.015273 4.836780 6.740848 28 C 6.079881 9.986976 13.495267 7.421591 8.845296 29 C 6.288642 9.395381 12.235321 6.015411 7.915649 30 C 6.759825 10.292405 13.422928 7.214648 8.892817 31 C 8.194244 11.690366 14.688108 8.451429 10.151065 32 H 2.793708 2.403877 6.051798 3.302107 4.047827 33 H 3.273688 3.865681 7.412435 2.531469 2.079011 34 H 3.199756 2.277821 6.434238 3.347908 2.061009 35 H 4.393189 4.995832 6.931934 2.490727 5.181115 36 H 4.824823 4.002519 5.448219 3.092605 5.134736 37 H 3.899057 4.710883 7.070247 3.825004 5.915946 38 H 5.158980 4.537569 6.337802 0.973316 2.544871 39 H 6.411977 4.488119 4.496154 2.343315 3.922856 40 H 6.935417 2.581013 2.606578 5.831133 4.981808 41 H 8.315984 5.190557 2.588100 4.773247 5.439629 42 H 5.661319 2.944515 5.835869 4.871685 2.129410 43 H 2.453881 6.796423 11.073642 6.086782 6.607562 44 H 7.963907 5.981779 6.605020 4.685688 3.126034 45 H 4.432968 8.691941 12.632989 6.992754 8.047705 46 H 4.894654 7.403090 10.085806 3.900448 6.063363 47 H 6.784591 10.851949 14.493271 8.464241 9.762322 48 H 7.113975 9.871678 12.354623 6.178100 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209467 0.000000 8 N 7.029575 2.255001 0.000000 9 N 7.611176 10.902655 12.985759 0.000000 10 C 3.205328 2.970245 4.412377 10.351121 0.000000 11 C 2.485347 4.469580 5.834899 10.037402 1.556069 12 C 3.566348 2.425563 3.601389 10.410738 1.547609 13 C 4.643619 3.297731 4.153488 11.780599 1.531774 14 C 2.987996 5.397704 6.898543 10.049448 2.544865 15 C 1.294501 4.942171 6.467513 8.865514 2.532862 16 C 5.508529 4.078370 4.235223 12.891523 2.562597 17 C 5.449510 3.635232 4.542484 12.150159 2.549900 18 C 1.380016 6.078970 7.825400 6.863330 4.397173 19 C 6.835041 4.971990 4.698956 14.184697 3.855128 20 C 6.786623 4.604022 4.979435 13.503179 3.841003 21 C 6.078999 2.198654 1.320684 12.456263 3.526897 22 C 2.314559 6.480232 7.924083 7.766405 4.755469 23 C 7.359869 5.167322 5.032573 14.436652 4.321897 24 C 2.458056 6.843426 8.752840 5.388561 5.513371 25 C 6.515952 1.322264 1.354851 12.049919 4.072496 26 C 3.737743 8.043809 9.864752 4.831550 6.804788 27 C 2.835342 6.651581 8.744725 4.834893 5.564805 28 C 4.874568 8.926750 10.836549 3.508616 7.905913 29 C 4.219613 7.691452 9.824747 3.511104 6.863619 30 C 5.067176 8.769270 10.818327 2.596150 7.931459 31 C 6.471570 9.923969 11.998139 1.157623 9.260196 32 H 3.327837 4.937878 5.917125 10.937142 2.141790 33 H 3.002227 2.717942 4.206447 9.429628 2.157012 34 H 3.964589 3.301471 3.915741 11.013516 2.200143 35 H 2.736649 5.324757 7.090398 9.246035 2.805020 36 H 4.026044 5.483464 6.792545 11.004295 2.764260 37 H 3.218089 6.405809 7.851982 10.085281 3.493645 38 H 3.784054 2.055597 4.157065 9.697097 1.936053 39 H 5.210010 3.597040 4.929442 11.436033 2.718802 40 H 7.577491 5.771718 5.174027 15.033759 4.716347 41 H 7.525439 5.224028 5.630801 13.908308 4.716928 42 H 6.375686 3.225888 2.152638 13.012949 3.915724 43 H 3.356719 7.309269 8.648328 7.730727 5.766033 44 H 7.252690 2.101676 2.149233 12.298685 4.911064 45 H 4.091031 8.444781 10.106994 5.636524 7.095194 46 H 2.457831 5.881255 8.038441 5.657044 4.774007 47 H 5.840961 9.887187 11.734246 3.484613 8.890300 48 H 4.855241 7.832885 10.030380 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899265 3.069128 0.000000 15 C 1.506916 2.879069 3.857659 2.487736 0.000000 16 C 3.171770 3.063569 1.393056 3.865581 4.488804 17 C 3.540490 3.665219 1.395353 3.578471 4.884584 18 C 3.669232 4.397511 5.873516 4.266997 2.215828 19 C 4.443190 4.373028 2.449141 4.878729 5.823141 20 C 4.715148 4.820700 2.436211 4.643479 6.139189 21 C 4.799001 2.529502 3.432482 6.006857 5.383476 22 C 3.914182 4.486458 6.153446 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177287 6.507899 24 C 4.935173 5.536371 7.009758 5.305175 3.583005 25 C 5.598211 3.471376 4.013419 6.513585 6.174339 26 C 6.157038 6.686640 8.308593 6.563322 4.720356 27 C 5.212387 5.775187 7.007564 5.349924 4.119442 28 C 7.349313 7.819716 9.410519 7.634273 5.969770 29 C 6.575056 7.053760 8.279944 6.615464 5.505193 30 C 7.528947 7.979777 9.398249 7.657103 6.297704 31 C 8.912520 9.315651 10.705808 8.968473 7.718096 32 H 1.095536 2.816886 2.633987 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176288 2.632266 34 H 2.720487 1.090097 2.898701 4.205174 3.013692 35 H 2.156734 4.157000 3.525825 1.090357 2.726637 36 H 2.170214 4.240240 2.700906 1.092451 3.442055 37 H 2.163085 4.697357 4.015270 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754798 3.745029 39 H 3.719516 3.919085 2.131040 3.554148 4.901274 40 H 5.164358 5.043935 3.425742 5.676795 6.473861 41 H 5.594652 5.741800 3.423487 5.334119 6.994419 42 H 4.941557 2.862909 3.749498 6.235380 5.514694 43 H 4.949762 5.344540 7.149272 5.826935 3.494837 44 H 6.458272 4.454277 4.801511 7.240125 7.034438 45 H 6.335096 6.865994 8.578376 6.859875 4.841224 46 H 4.560325 5.158805 6.151015 4.602014 3.712578 47 H 8.289515 8.732463 10.400798 8.605200 6.867506 48 H 7.044913 7.487008 8.529249 6.954235 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623021 6.765457 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394187 4.197610 6.839861 4.125361 4.818410 22 C 6.637250 7.242008 1.368109 7.991664 8.513460 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897036 7.742091 1.474970 9.246079 9.113565 25 C 4.527239 4.172344 7.361956 5.128024 4.806524 26 C 9.113392 9.103344 2.508848 10.476008 10.470328 27 C 8.079065 7.506729 2.481874 9.378412 8.881042 28 C 10.306372 10.094896 3.779219 11.661046 11.474072 29 C 9.400932 8.676627 3.761310 10.682299 10.038925 30 C 10.435753 9.905009 4.267205 11.755361 11.279626 31 C 11.788886 11.129905 5.705714 13.093347 12.493644 32 H 2.764008 3.827932 4.316423 3.978453 4.790749 33 H 4.121784 4.472366 3.626661 5.449166 5.724485 34 H 2.942636 4.214241 4.642618 4.232651 5.214968 35 H 4.577639 3.786327 4.055884 5.598636 4.952855 36 H 3.417967 2.943269 5.331438 4.193499 3.797783 37 H 4.595771 4.579255 4.296020 5.552212 5.533385 38 H 3.969428 2.874382 4.901456 5.023334 4.187872 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644052 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323685 4.700044 7.061362 3.989069 5.211915 43 H 7.551019 8.276482 2.211950 8.896362 9.535871 44 H 5.402236 4.693588 8.106437 5.875246 5.211946 45 H 9.239805 9.497022 2.735937 10.604693 10.837896 46 H 7.305305 6.537660 2.666694 8.560538 7.901797 47 H 11.245045 11.129997 4.657202 12.608247 12.507581 48 H 9.738723 8.759003 4.631821 10.965087 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811424 0.000000 23 C 4.763891 8.815009 0.000000 24 C 7.894056 2.538501 9.762657 0.000000 25 C 2.088158 7.684524 5.228569 8.128308 0.000000 26 C 8.980043 3.028769 11.066720 1.400548 9.295025 27 C 8.047116 3.765221 9.704335 1.400289 7.931182 28 C 10.048099 4.410188 12.167556 2.421230 10.159135 29 C 9.221477 4.947474 10.938263 2.420435 8.923956 30 C 10.157289 5.207355 12.109943 2.792413 9.990636 31 C 11.415301 6.621862 13.386675 4.230940 11.103711 32 H 4.775954 4.234026 4.824280 5.696455 5.927215 33 H 3.249906 3.800398 6.104910 4.647085 3.886483 34 H 2.646204 4.410888 5.194183 5.927432 4.133392 35 H 6.317118 4.857265 5.723648 4.842785 6.503521 36 H 5.993572 5.800001 4.322673 6.365266 6.457604 37 H 6.880178 4.686020 5.939102 5.334328 7.534563 38 H 3.771905 5.611262 5.075616 5.596461 3.255616 39 H 4.695385 7.212746 3.374477 7.350510 4.263969 40 H 4.572102 8.505796 2.162048 9.972972 5.820638 41 H 5.659631 9.383925 2.139944 9.782497 5.328632 42 H 1.081186 6.830455 4.884139 8.231045 3.149097 43 H 7.528448 1.079716 9.783709 2.942531 8.467947 44 H 3.131976 8.537501 5.763358 8.743864 1.080287 45 H 9.133714 2.734608 11.312903 2.160692 9.671263 46 H 7.397610 4.023480 8.789971 2.144554 7.166141 47 H 10.926147 5.077211 13.163925 3.406425 11.098827 48 H 9.545800 5.889420 11.089661 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426075 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808798 6.143345 8.076551 7.522084 8.388423 33 H 5.755005 4.908978 6.846479 6.150344 7.016311 34 H 6.962502 6.385350 8.189873 7.704120 8.516567 35 H 6.162583 4.636095 7.099741 5.818020 6.952372 36 H 7.643266 6.328616 8.696065 7.561438 8.660600 37 H 6.466111 5.532107 7.557684 6.772065 7.691304 38 H 6.936974 5.226525 7.792166 6.311381 7.520276 39 H 8.741375 6.936256 9.624975 8.014159 9.302244 40 H 11.144678 10.212318 12.378203 11.543040 12.560923 41 H 11.163379 9.420724 12.093978 10.500046 11.792804 42 H 9.247377 8.547048 10.396110 9.777002 10.636666 43 H 2.923150 4.302705 4.254189 5.302113 5.282171 44 H 9.916541 8.402492 10.679031 9.285001 10.390019 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339884 3.341171 0.000000 34 H 9.893758 2.573867 1.783483 0.000000 35 H 8.200752 3.061796 4.238080 4.687722 0.000000 36 H 9.943495 2.509401 4.736682 4.532752 1.778523 37 H 9.003771 2.491902 4.900981 4.835081 1.775137 38 H 8.697800 4.037876 2.548378 3.499532 3.434275 39 H 10.458438 4.277037 4.511728 4.671532 3.439440 40 H 13.925406 4.518387 6.127527 4.698696 6.488573 41 H 12.943057 5.762681 6.580695 6.223680 5.501811 42 H 11.941983 4.683727 3.643002 2.539143 6.703837 43 H 6.625252 5.171887 4.617357 5.172890 5.919775 44 H 11.413904 6.866896 4.775141 5.184956 7.118391 45 H 4.588770 6.832756 5.972427 6.974369 6.619846 46 H 4.605526 5.574602 4.396608 5.879916 3.792258 47 H 2.671226 8.955810 7.747430 9.034514 8.115562 48 H 2.672554 8.056056 6.631163 8.241807 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791463 0.000000 39 H 3.052528 4.605679 2.415218 0.000000 40 H 5.022593 6.229390 5.996725 4.954909 0.000000 41 H 4.444063 6.216184 4.751086 2.506494 4.295011 42 H 6.219154 6.998047 4.581589 5.354673 4.198531 43 H 6.846021 5.664847 6.588544 8.267691 9.343623 44 H 7.141390 8.294939 3.774573 4.628968 6.596030 45 H 7.947535 6.666757 7.464438 9.247001 11.185442 46 H 5.504997 4.936335 4.299035 5.911050 9.446110 47 H 9.679204 8.465217 8.829126 10.685882 13.288397 48 H 7.813014 7.194264 6.398725 7.991258 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138616 0.000000 43 H 10.425419 7.478746 0.000000 44 H 5.536389 4.164859 9.324058 0.000000 45 H 11.601790 9.278505 2.277345 10.372103 0.000000 46 H 8.396547 7.964878 4.766851 7.606884 4.292404 47 H 13.148100 11.227512 4.714395 11.628676 2.464816 48 H 10.444495 10.192779 6.321590 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890443 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954309279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000131 -0.000003074 -0.000001645 2 9 0.000000013 -0.000002288 -0.000001139 3 9 0.000000310 0.000001196 -0.000001315 4 8 0.000000120 0.000001380 0.000000425 5 7 0.000000085 -0.000001038 0.000002300 6 7 0.000000219 -0.000000184 -0.000001261 7 7 -0.000000055 0.000000559 0.000003250 8 7 -0.000000396 -0.000001204 0.000003907 9 7 0.000000075 0.000002626 0.000001499 10 6 0.000000025 0.000000096 -0.000000220 11 6 0.000000120 -0.000000481 -0.000001720 12 6 -0.000000327 -0.000001323 0.000000979 13 6 0.000000335 0.000000373 -0.000000347 14 6 0.000000269 0.000001022 -0.000002722 15 6 -0.000000214 -0.000000967 -0.000001237 16 6 -0.000000389 -0.000000945 -0.000000808 17 6 -0.000000019 0.000001790 -0.000000530 18 6 0.000000020 -0.000001190 -0.000000758 19 6 0.000000215 -0.000000563 -0.000001226 20 6 -0.000000017 0.000002066 -0.000000532 21 6 -0.000000516 -0.000001888 0.000002919 22 6 -0.000000170 -0.000002428 -0.000001061 23 6 0.000000040 0.000000870 -0.000001225 24 6 -0.000000080 -0.000000278 -0.000000388 25 6 -0.000000209 -0.000000062 0.000003808 26 6 -0.000000031 -0.000001142 -0.000000232 27 6 0.000000058 0.000001229 0.000000244 28 6 0.000000206 -0.000000278 0.000000050 29 6 0.000000023 0.000002015 0.000000611 30 6 -0.000000074 0.000001169 0.000000722 31 6 0.000000053 0.000001845 0.000001148 32 1 0.000000035 -0.000001318 -0.000002236 33 1 -0.000000163 -0.000001324 0.000001342 34 1 -0.000000099 -0.000002405 0.000000512 35 1 0.000000218 0.000001883 -0.000002253 36 1 0.000000197 0.000001446 -0.000003022 37 1 0.000000247 0.000000635 -0.000003829 38 1 -0.000000047 0.000001477 0.000001452 39 1 0.000000150 0.000002736 -0.000000057 40 1 0.000000026 -0.000001516 -0.000001653 41 1 0.000000208 0.000003251 -0.000000512 42 1 -0.000000229 -0.000002982 0.000002276 43 1 -0.000000128 -0.000003498 -0.000001041 44 1 -0.000000225 0.000000952 0.000004934 45 1 -0.000000078 -0.000002247 -0.000000815 46 1 0.000000042 0.000001809 0.000000243 47 1 -0.000000071 -0.000000928 0.000000038 48 1 0.000000096 0.000003128 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001452 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 0.000000074 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.86D-11 DEPred=-9.61D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.48263856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 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0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00000 0.00003 0.00003 -2.95249 D90 0.18951 0.00000 0.00000 0.00003 0.00003 0.18954 D91 0.19915 0.00000 0.00000 0.00004 0.00004 0.19918 D92 -2.94201 0.00000 0.00000 0.00003 0.00003 -2.94197 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000025 0.000004 NO Predicted change in Energy=-2.416977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575294 2.611108 2 9 0 -3.549011 -0.892823 1.752686 3 9 0 -6.948407 -0.977025 -1.461320 4 8 0 -0.786723 0.285426 -1.240535 5 7 0 -2.176569 2.001761 0.771952 6 7 0 1.562166 -1.048765 0.241943 7 7 0 -1.970191 2.735658 -0.340509 8 7 0 -3.793243 3.475014 0.761701 9 7 0 8.674537 0.822558 -1.718241 10 6 0 -1.503632 -0.190091 -0.129151 11 6 0 -0.871358 -1.552363 0.278025 12 6 0 -1.367112 0.826947 1.029335 13 6 0 -2.977648 -0.400924 -0.488535 14 6 0 -0.777684 -2.496311 -0.923306 15 6 0 0.491059 -1.368099 0.895005 16 6 0 -3.933642 -0.747345 0.463660 17 6 0 -3.427258 -0.257162 -1.801621 18 6 0 2.658343 -0.942795 1.073574 19 6 0 -5.271762 -0.946242 0.173252 20 6 0 -4.761810 -0.448901 -2.146725 21 6 0 -3.273800 2.445883 1.406120 22 6 0 2.401164 -1.189174 2.394512 23 6 0 -5.660471 -0.789919 -1.148806 24 6 0 3.961478 -0.574993 0.488683 25 6 0 -2.963031 3.608048 -0.300689 26 6 0 5.147293 -0.667900 1.228106 27 6 0 4.015776 -0.122131 -0.835242 28 6 0 6.361364 -0.307419 0.665615 29 6 0 5.226183 0.239272 -1.407629 30 6 0 6.402983 0.149096 -0.656882 31 6 0 7.661384 0.522245 -1.245564 32 1 0 -1.530177 -1.985196 1.038821 33 1 0 -0.318851 1.128052 1.100277 34 1 0 -1.690825 0.404716 1.980778 35 1 0 -0.106672 -2.071768 -1.670558 36 1 0 -1.762971 -2.646166 -1.370747 37 1 0 -0.385896 -3.465416 -0.607124 38 1 0 -1.007180 1.226943 -1.351383 39 1 0 -2.700792 0.003005 -2.562547 40 1 0 -5.980662 -1.210154 0.947698 41 1 0 -5.109340 -0.338283 -3.166637 42 1 0 -3.640996 1.995462 2.317850 43 1 0 3.078622 -1.157051 3.234635 44 1 0 -3.084647 4.365026 -1.061750 45 1 0 5.127623 -1.037420 2.247903 46 1 0 3.095201 -0.057300 -1.403583 47 1 0 7.278737 -0.382198 1.238588 48 1 0 5.267625 0.592331 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723042 4.678975 0.000000 4 O 4.542656 4.240033 6.293558 0.000000 5 N 4.969742 3.350232 6.052363 2.987907 0.000000 6 N 2.561670 5.332053 8.679637 3.081410 4.854355 7 N 5.886818 4.476608 6.310536 2.866057 1.348616 8 N 7.035494 4.485499 5.892159 4.818878 2.187283 9 N 9.349406 12.822052 15.728346 9.488528 11.195450 10 C 3.804284 2.866831 5.660345 1.405436 2.463543 11 C 2.836916 3.127211 6.347193 2.385510 3.818291 12 C 3.566919 2.870807 6.372482 2.404664 1.449709 13 C 4.982556 2.364634 4.128574 2.415933 2.829037 14 C 3.956146 4.172812 6.377735 2.799781 5.006340 15 C 1.746747 4.157363 7.813504 2.987876 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277184 17 C 6.212560 3.612753 3.610054 2.753479 3.645577 18 C 2.536693 6.244593 9.935618 4.328061 5.669018 19 C 6.519914 2.337806 2.341775 4.861211 4.316177 20 C 7.362222 4.107718 2.351574 4.142672 4.605202 21 C 5.809639 3.367908 5.782841 4.225862 1.342880 22 C 1.716806 5.992024 10.115677 5.054764 5.811232 23 C 7.466648 3.589917 1.338451 4.991813 4.860078 24 C 3.983416 7.622740 11.090073 5.126005 6.662997 25 C 7.005426 4.981723 6.184915 4.081598 2.085482 26 C 4.705203 8.715014 12.394939 6.497350 7.808593 27 C 4.970297 8.032269 11.015267 4.836772 6.740855 28 C 6.079880 9.986990 13.495267 7.421592 8.845334 29 C 6.288640 9.395385 12.235313 6.015405 7.915661 30 C 6.759824 10.292415 13.422923 7.214645 8.892843 31 C 8.194243 11.690376 14.688102 8.451428 10.151092 32 H 2.793711 2.403866 6.051803 3.302107 4.047823 33 H 3.273682 3.865684 7.412432 2.531467 2.079010 34 H 3.199759 2.277826 6.434237 3.347908 2.061010 35 H 4.393190 4.995819 6.931924 2.490733 5.181117 36 H 4.824826 4.002497 5.448208 3.092612 5.134730 37 H 3.899063 4.710864 7.070240 3.825008 5.915944 38 H 5.158971 4.537572 6.337802 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343317 3.922845 40 H 6.935427 2.581014 2.606577 5.831134 4.981808 41 H 8.315989 5.190557 2.588100 4.773248 5.439617 42 H 5.661331 2.944497 5.835818 4.871674 2.129410 43 H 2.453881 6.796433 11.073649 6.086771 6.607567 44 H 7.963903 5.981777 6.604983 4.685676 3.126034 45 H 4.432968 8.691958 12.632992 6.992754 8.047750 46 H 4.894652 7.403087 10.085796 3.900434 6.063354 47 H 6.784592 10.851966 14.493272 8.464243 9.762368 48 H 7.113974 9.871679 12.354613 6.178092 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902676 12.985806 0.000000 10 C 3.205331 2.970245 4.412360 10.351125 0.000000 11 C 2.485347 4.469580 5.834884 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410760 1.547609 13 C 4.643620 3.297731 4.153454 11.780599 1.531774 14 C 2.987992 5.397706 6.898519 10.049443 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508531 4.078374 4.235192 12.891527 2.562597 17 C 5.449508 3.635226 4.542433 12.150152 2.549900 18 C 1.380016 6.078978 7.825423 6.863330 4.397175 19 C 6.835041 4.971993 4.698914 14.184698 3.855128 20 C 6.786622 4.604016 4.979374 13.503171 3.841003 21 C 6.079016 2.198654 1.320684 12.456306 3.526883 22 C 2.314560 6.480231 7.924102 7.766403 4.755468 23 C 7.359868 5.167320 5.032517 14.436647 4.321898 24 C 2.458056 6.843440 8.752873 5.388561 5.513374 25 C 6.515962 1.322263 1.354851 12.049954 4.072484 26 C 3.737741 8.043838 9.864808 4.831550 6.804796 27 C 2.835345 6.651580 8.744738 4.834892 5.564804 28 C 4.874566 8.926781 10.836608 3.508616 7.905921 29 C 4.219615 7.691456 9.824768 3.511104 6.863619 30 C 5.067176 8.769289 10.818369 2.596150 7.931463 31 C 6.471570 9.923990 11.998185 1.157623 9.260201 32 H 3.327837 4.937877 5.917106 10.937142 2.141790 33 H 3.002248 2.717938 4.206455 9.429655 2.157012 34 H 3.964606 3.301471 3.915742 11.013540 2.200144 35 H 2.736643 5.324761 7.090379 9.246028 2.805021 36 H 4.026040 5.483463 6.792509 11.004289 2.764259 37 H 3.218084 6.405810 7.851959 10.085274 3.493645 38 H 3.784055 2.055596 4.157053 9.697100 1.936053 39 H 5.210009 3.597029 4.929393 11.436023 2.718803 40 H 7.577492 5.771724 5.173993 15.033763 4.716347 41 H 7.525437 5.224018 5.630735 13.908295 4.716928 42 H 6.375704 3.225888 2.152638 13.012997 3.915709 43 H 3.356720 7.309265 8.648349 7.730725 5.766031 44 H 7.252697 2.101675 2.149233 12.298718 4.911052 45 H 4.091026 8.444819 10.107062 5.636526 7.095202 46 H 2.457836 5.881237 8.038430 5.657044 4.774001 47 H 5.840959 9.887226 11.734318 3.484614 8.890310 48 H 4.855245 7.832880 10.030387 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171766 3.063570 1.393057 3.865569 4.488805 17 C 3.540494 3.665216 1.395354 3.578472 4.884586 18 C 3.669231 4.397526 5.873517 4.266993 2.215827 19 C 4.443187 4.373028 2.449141 4.878717 5.823143 20 C 4.715152 4.820697 2.436212 4.643479 6.139191 21 C 4.798989 2.529501 3.432453 6.006838 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536390 7.009759 5.305171 3.583005 25 C 5.598200 3.471374 4.013397 6.513570 6.174338 26 C 6.157035 6.686669 8.308597 6.563308 4.720355 27 C 5.212389 5.775195 7.007561 5.349930 4.119444 28 C 7.349311 7.819746 9.410523 7.634261 5.969769 29 C 6.575058 7.053772 8.279941 6.615467 5.505194 30 C 7.528947 7.979799 9.398250 7.657098 6.297704 31 C 8.912520 9.315673 10.705809 8.968468 7.718096 32 H 1.095536 2.816883 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720488 1.090097 2.898702 4.205174 3.013701 35 H 2.156734 4.157004 3.525819 1.090357 2.726636 36 H 2.170214 4.240238 2.700898 1.092451 3.442055 37 H 2.163084 4.697358 4.015265 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754802 3.745026 39 H 3.719522 3.919081 2.131040 3.554157 4.901275 40 H 5.164355 5.043936 3.425743 5.676780 6.473863 41 H 5.594657 5.741796 3.423487 5.334122 6.994421 42 H 4.941543 2.862909 3.749466 6.235357 5.514699 43 H 4.949763 5.344543 7.149274 5.826936 3.494838 44 H 6.458261 4.454275 4.801489 7.240109 7.034435 45 H 6.335089 6.866029 8.578382 6.859854 4.841220 46 H 4.560330 5.158801 6.151007 4.602030 3.712581 47 H 8.289512 8.732498 10.400804 8.605184 6.867505 48 H 7.044917 7.487013 8.529243 6.954245 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623025 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394161 4.197572 6.839886 4.125328 4.818366 22 C 6.637256 7.242008 1.368109 7.991671 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742088 1.474970 9.246082 9.113562 25 C 4.527224 4.172308 7.361971 5.128003 4.806483 26 C 9.113400 9.103344 2.508848 10.476015 10.470327 27 C 8.079065 7.506722 2.481873 9.378410 8.881034 28 C 10.306380 10.094895 3.779219 11.661052 11.474069 29 C 9.400933 8.676619 3.761310 10.682297 10.038917 30 C 10.435758 9.905005 4.267204 11.755363 11.279620 31 C 11.788891 11.129900 5.705714 13.093348 12.493637 32 H 2.764006 3.827940 4.316423 3.978453 4.790757 33 H 4.121786 4.472363 3.626679 5.449165 5.724481 34 H 2.942638 4.214240 4.642636 4.232652 5.214967 35 H 4.577628 3.786326 4.055879 5.598624 4.952851 36 H 3.417950 2.943271 5.331435 4.193481 3.797782 37 H 4.595758 4.579258 4.296017 5.552199 5.533386 38 H 3.969430 2.874380 4.901453 5.023336 4.187871 39 H 3.352741 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323651 4.700004 7.061391 3.989025 5.211867 43 H 7.551027 8.276481 2.211950 8.896370 9.535873 44 H 5.402222 4.693550 8.106448 5.875225 5.211903 45 H 9.239816 9.497023 2.735936 10.604702 10.837896 46 H 7.305299 6.537649 2.666694 8.560531 7.901787 47 H 11.245056 11.129997 4.657203 12.608255 12.507580 48 H 9.738721 8.758993 4.631821 10.965082 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763850 8.815014 0.000000 24 C 7.894088 2.538501 9.762656 0.000000 25 C 2.088158 7.684532 5.228537 8.128331 0.000000 26 C 8.980096 3.028771 11.066723 1.400548 9.295068 27 C 8.047130 3.765218 9.704329 1.400289 7.931187 28 C 10.048154 4.410189 12.167557 2.421230 10.159181 29 C 9.221498 4.947471 10.938256 2.420434 8.923968 30 C 10.157329 5.207353 12.109940 2.792413 9.990667 31 C 11.415343 6.621860 13.386671 4.230940 11.103746 32 H 4.775938 4.234028 4.824285 5.696455 5.927202 33 H 3.249914 3.800403 6.104908 4.647109 3.886486 34 H 2.646205 4.410900 5.194183 5.927454 4.133392 35 H 6.317105 4.857264 5.723639 4.842778 6.503510 36 H 5.993543 5.800002 4.322663 6.365262 6.457582 37 H 6.880160 4.686022 5.939095 5.334323 7.534549 38 H 3.771896 5.611253 5.075617 5.596461 3.255606 39 H 4.695350 7.212744 3.374477 7.350505 4.263930 40 H 4.572075 8.505805 2.162048 9.972977 5.820622 41 H 5.659584 9.383926 2.139944 9.782491 5.328586 42 H 1.081186 6.830482 4.884089 8.231082 3.149098 43 H 7.528470 1.079716 9.783715 2.942529 8.467954 44 H 3.131976 8.537506 5.763323 8.743884 1.080287 45 H 9.133778 2.734612 11.312907 2.160692 9.671317 46 H 7.397603 4.023476 8.789962 2.144554 7.166124 47 H 10.926213 5.077213 13.163927 3.406425 11.098885 48 H 9.545809 5.889417 11.089652 3.405707 9.021118 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143348 8.076549 7.522086 8.388423 33 H 5.755042 4.908989 6.846516 6.150359 7.016339 34 H 6.962534 6.385361 8.189905 7.704134 8.516591 35 H 6.162568 4.636099 7.099727 5.818022 6.952366 36 H 7.643253 6.328620 8.696053 7.561441 8.660595 37 H 6.466092 5.532116 7.557667 6.772071 7.691297 38 H 6.936982 5.226517 7.792175 6.311377 7.520279 39 H 8.741372 6.936246 9.624970 8.014149 9.302237 40 H 11.144687 10.212318 12.378211 11.543040 12.560928 41 H 11.163374 9.420715 12.093972 10.500034 11.792794 42 H 9.247435 8.547067 10.396170 9.777027 10.636711 43 H 2.923153 4.302699 4.254191 5.302108 5.282168 44 H 9.916583 8.402493 10.679076 9.285009 10.390048 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339912 3.341168 0.000000 34 H 9.893782 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238089 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003764 2.491901 4.900987 4.835080 1.775137 38 H 8.697805 4.037876 2.548375 3.499532 3.434281 39 H 10.458429 4.277047 4.511724 4.671531 3.439445 40 H 13.925410 4.518386 6.127528 4.698698 6.488559 41 H 12.943046 5.762691 6.580690 6.223678 5.501810 42 H 11.942031 4.683706 3.643012 2.539145 6.703820 43 H 6.625249 5.171890 4.617358 5.172900 5.919774 44 H 11.413937 6.866883 4.775143 5.184956 7.118378 45 H 4.588771 6.832749 5.972469 6.974407 6.619823 46 H 4.605526 5.574607 4.396604 5.879916 3.792275 47 H 2.671225 8.955807 7.747472 9.034552 8.115543 48 H 2.672553 8.056060 6.631171 8.241815 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791467 0.000000 39 H 3.052541 4.605689 2.415215 0.000000 40 H 5.022572 6.229373 5.996728 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219119 6.998024 4.581580 5.354637 4.198492 43 H 6.846023 5.664851 6.588533 8.267688 9.343636 44 H 7.141367 8.294924 3.774562 4.628926 6.596015 45 H 7.947514 6.666726 7.464450 9.246999 11.185454 46 H 5.505011 4.936359 4.299016 5.911038 9.446105 47 H 9.679187 8.465193 8.829139 10.685878 13.288408 48 H 7.813023 7.194279 6.398716 7.991246 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138566 0.000000 43 H 10.425420 7.478777 0.000000 44 H 5.536338 4.164859 9.324063 0.000000 45 H 11.601787 9.278575 2.277357 10.372156 0.000000 46 H 8.396536 7.964877 4.766843 7.606862 4.292403 47 H 13.148094 11.227584 4.714400 11.628732 2.464817 48 H 10.444481 10.192793 6.321583 9.266669 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961172522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000002921 -0.000001503 2 9 -0.000000095 -0.000002255 -0.000000984 3 9 -0.000000004 0.000001139 -0.000001397 4 8 -0.000000032 0.000001260 0.000000512 5 7 -0.000000263 -0.000001001 0.000002649 6 7 -0.000000142 -0.000000182 -0.000000672 7 7 -0.000000459 0.000000026 0.000002790 8 7 -0.000000109 -0.000001408 0.000003856 9 7 0.000000086 0.000002524 0.000001525 10 6 0.000000004 -0.000000081 -0.000000378 11 6 0.000000085 -0.000000391 -0.000001646 12 6 -0.000000009 -0.000001397 0.000000943 13 6 -0.000000159 0.000000305 -0.000000581 14 6 0.000000225 0.000001025 -0.000002791 15 6 0.000000272 -0.000001003 -0.000001804 16 6 0.000000409 -0.000000751 -0.000001214 17 6 0.000000195 0.000001796 -0.000000115 18 6 0.000000064 -0.000000927 -0.000001062 19 6 -0.000000084 -0.000000609 -0.000001161 20 6 0.000000371 0.000002143 -0.000000716 21 6 -0.000000374 -0.000001614 0.000002689 22 6 0.000000056 -0.000002665 -0.000001192 23 6 0.000000077 0.000000904 -0.000001110 24 6 0.000000138 -0.000000328 -0.000000214 25 6 -0.000000183 0.000000493 0.000004314 26 6 -0.000000324 -0.000001020 -0.000000484 27 6 -0.000000040 0.000001082 0.000000444 28 6 -0.000000133 -0.000000409 0.000000348 29 6 -0.000000124 0.000001955 0.000000534 30 6 -0.000000002 0.000001129 0.000000677 31 6 0.000000202 0.000002107 0.000001026 32 1 0.000000108 -0.000001332 -0.000002250 33 1 -0.000000121 -0.000001256 0.000001440 34 1 -0.000000162 -0.000002396 0.000000512 35 1 0.000000187 0.000001849 -0.000002223 36 1 0.000000299 0.000001418 -0.000002984 37 1 0.000000277 0.000000654 -0.000003885 38 1 0.000000000 0.000001403 0.000001489 39 1 0.000000074 0.000002684 0.000000027 40 1 -0.000000024 -0.000001539 -0.000001530 41 1 0.000000165 0.000003228 -0.000000542 42 1 -0.000000196 -0.000002936 0.000002161 43 1 -0.000000083 -0.000003525 -0.000000985 44 1 -0.000000241 0.000000962 0.000004968 45 1 -0.000000026 -0.000002170 -0.000000825 46 1 0.000000120 0.000001788 0.000000214 47 1 0.000000025 -0.000000887 0.000000100 48 1 0.000000125 0.000003128 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004968 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000725 RMS 0.000000110 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= 6.37D-12 DEPred=-2.42D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.53776113D-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= 2.99135047D-03 Quartic linear search produced a step of -0.56260. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 0.00000 2.12456 A51 2.06834 0.00000 -0.00000 0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 0.00000 2.12597 A53 2.08888 -0.00000 -0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 0.00000 2.13880 A56 2.21745 0.00000 -0.00000 0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A68 2.15585 0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 0.00000 -0.00000 0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A79 2.10381 0.00000 -0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79972 -0.00000 -0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 0.00000 0.00000 -0.00000 0.00000 1.32431 D8 3.02913 0.00000 0.00001 -0.00000 0.00001 3.02914 D9 0.01535 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 -0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.693701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575308 2.611101 2 9 0 -3.549011 -0.892817 1.752687 3 9 0 -6.948412 -0.977024 -1.461312 4 8 0 -0.786727 0.285419 -1.240544 5 7 0 -2.176562 2.001759 0.771949 6 7 0 1.562163 -1.048767 0.241940 7 7 0 -1.970189 2.735654 -0.340515 8 7 0 -3.793218 3.475030 0.761719 9 7 0 8.674535 0.822571 -1.718231 10 6 0 -1.503633 -0.190095 -0.129157 11 6 0 -0.871360 -1.552369 0.278017 12 6 0 -1.367107 0.826942 1.029329 13 6 0 -2.977651 -0.400927 -0.488537 14 6 0 -0.777686 -2.496315 -0.923316 15 6 0 0.491056 -1.368106 0.894998 16 6 0 -3.933643 -0.747342 0.463661 17 6 0 -3.427263 -0.257169 -1.801622 18 6 0 2.658339 -0.942798 1.073572 19 6 0 -5.271764 -0.946238 0.173256 20 6 0 -4.761816 -0.448906 -2.146723 21 6 0 -3.273779 2.445893 1.406132 22 6 0 2.401159 -1.189186 2.394509 23 6 0 -5.660475 -0.789919 -1.148802 24 6 0 3.961474 -0.574992 0.488683 25 6 0 -2.963017 3.608056 -0.300680 26 6 0 5.147285 -0.667879 1.228115 27 6 0 4.015776 -0.122146 -0.835247 28 6 0 6.361357 -0.307394 0.665626 29 6 0 5.226183 0.239260 -1.407631 30 6 0 6.402980 0.149104 -0.656876 31 6 0 7.661381 0.522256 -1.245556 32 1 0 -1.530180 -1.985202 1.038812 33 1 0 -0.318845 1.128044 1.100268 34 1 0 -1.690819 0.404711 1.980771 35 1 0 -0.106674 -2.071771 -1.670567 36 1 0 -1.762973 -2.646170 -1.370757 37 1 0 -0.385897 -3.465421 -0.607135 38 1 0 -1.007183 1.226937 -1.351391 39 1 0 -2.700797 0.002995 -2.562550 40 1 0 -5.980663 -1.210146 0.947705 41 1 0 -5.109348 -0.338291 -3.166635 42 1 0 -3.640970 1.995476 2.317865 43 1 0 3.078616 -1.157069 3.234632 44 1 0 -3.084634 4.365036 -1.061740 45 1 0 5.127614 -1.037384 2.247917 46 1 0 3.095204 -0.057330 -1.403594 47 1 0 7.278727 -0.382157 1.238605 48 1 0 5.267627 0.592307 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542661 4.240033 6.293557 0.000000 5 N 4.969743 3.350229 6.052368 2.987908 0.000000 6 N 2.561670 5.332051 8.679638 3.081411 4.854347 7 N 5.886822 4.476602 6.310536 2.866057 1.348616 8 N 7.035491 4.485504 5.892191 4.818886 2.187283 9 N 9.349407 12.822047 15.728351 9.488530 11.195436 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347193 2.385509 3.818291 12 C 3.566920 2.870805 6.372484 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829040 14 C 3.956144 4.172821 6.377738 2.799779 5.006341 15 C 1.746747 4.157363 7.813503 2.987878 4.299688 16 C 5.211774 1.353031 3.584286 3.724781 3.277184 17 C 6.212558 3.612753 3.610055 2.753478 3.645583 18 C 2.536694 6.244589 9.935617 4.328064 5.669010 19 C 6.519909 2.337806 2.341775 4.861211 4.316178 20 C 7.362219 4.107718 2.351574 4.142671 4.605208 21 C 5.809635 3.367913 5.782865 4.225869 1.342880 22 C 1.716806 5.992019 10.115674 5.054769 5.811228 23 C 7.466643 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622736 11.090074 5.126008 6.662986 25 C 7.005427 4.981723 6.184933 4.081605 2.085482 26 C 4.705202 8.715007 12.394938 6.497350 7.808572 27 C 4.970298 8.032268 11.015271 4.836777 6.740853 28 C 6.079880 9.986982 13.495267 7.421592 8.845313 29 C 6.288641 9.395384 12.235318 6.015409 7.915656 30 C 6.759824 10.292410 13.422926 7.214647 8.892829 31 C 8.194243 11.690371 14.688106 8.451429 10.151079 32 H 2.793709 2.403872 6.051800 3.302107 4.047825 33 H 3.273685 3.865683 7.412433 2.531468 2.079011 34 H 3.199756 2.277823 6.434238 3.347908 2.061009 35 H 4.393190 4.995826 6.931929 2.490730 5.181116 36 H 4.824824 4.002509 5.448214 3.092608 5.134733 37 H 3.899060 4.710874 7.070243 3.825006 5.915945 38 H 5.158976 4.537571 6.337802 0.973316 2.544871 39 H 6.411977 4.488120 4.496153 2.343316 3.922852 40 H 6.935421 2.581013 2.606578 5.831134 4.981808 41 H 8.315986 5.190557 2.588100 4.773247 5.439624 42 H 5.661324 2.944507 5.835847 4.871681 2.129410 43 H 2.453881 6.796428 11.073645 6.086777 6.607564 44 H 7.963905 5.981778 6.605002 4.685683 3.126034 45 H 4.432967 8.691948 12.632990 6.992753 8.047724 46 H 4.894653 7.403090 10.085802 3.900443 6.063362 47 H 6.784591 10.851956 14.493271 8.464242 9.762342 48 H 7.113975 9.871679 12.354619 6.178097 8.226033 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029581 2.255001 0.000000 9 N 7.611176 10.902666 12.985782 0.000000 10 C 3.205330 2.970245 4.412369 10.351123 0.000000 11 C 2.485347 4.469580 5.834892 10.037403 1.556069 12 C 3.566355 2.425563 3.601388 10.410748 1.547609 13 C 4.643619 3.297730 4.153472 11.780599 1.531774 14 C 2.987994 5.397705 6.898532 10.049447 2.544865 15 C 1.294501 4.942172 6.467514 8.865515 2.532862 16 C 5.508530 4.078371 4.235208 12.891526 2.562597 17 C 5.449509 3.635229 4.542461 12.150157 2.549900 18 C 1.380016 6.078974 7.825411 6.863330 4.397174 19 C 6.835041 4.971990 4.698936 14.184698 3.855128 20 C 6.786623 4.604019 4.979407 13.503176 3.841003 21 C 6.079007 2.198654 1.320684 12.456284 3.526891 22 C 2.314559 6.480232 7.924092 7.766404 4.755468 23 C 7.359869 5.167321 5.032547 14.436651 4.321898 24 C 2.458056 6.843433 8.752856 5.388561 5.513372 25 C 6.515957 1.322263 1.354851 12.049938 4.072490 26 C 3.737743 8.043822 9.864777 4.831551 6.804791 27 C 2.835343 6.651583 8.744733 4.834893 5.564805 28 C 4.874567 8.926764 10.836575 3.508616 7.905916 29 C 4.219614 7.691456 9.824759 3.511104 6.863620 30 C 5.067176 8.769281 10.818347 2.596150 7.931461 31 C 6.471570 9.923980 11.998161 1.157623 9.260199 32 H 3.327837 4.937877 5.917116 10.937142 2.141790 33 H 3.002237 2.717940 4.206450 9.429641 2.157012 34 H 3.964597 3.301471 3.915741 11.013527 2.200144 35 H 2.736647 5.324759 7.090390 9.246032 2.805021 36 H 4.026042 5.483463 6.792528 11.004293 2.764259 37 H 3.218087 6.405809 7.851971 10.085278 3.493645 38 H 3.784055 2.055597 4.157060 9.697100 1.936053 39 H 5.210009 3.597034 4.929420 11.436029 2.718803 40 H 7.577492 5.771720 5.174011 15.033762 4.716347 41 H 7.525438 5.224023 5.630771 13.908303 4.716928 42 H 6.375694 3.225888 2.152638 13.012972 3.915718 43 H 3.356720 7.309268 8.648338 7.730726 5.766032 44 H 7.252694 2.101676 2.149233 12.298703 4.911059 45 H 4.091028 8.444797 10.107023 5.636525 7.095197 46 H 2.457833 5.881251 8.038440 5.657045 4.774005 47 H 5.840960 9.887205 11.734278 3.484614 8.890305 48 H 4.855243 7.832887 10.030387 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865576 4.488805 17 C 3.540492 3.665218 1.395353 3.578471 4.884585 18 C 3.669232 4.397518 5.873516 4.266995 2.215827 19 C 4.443189 4.373028 2.449141 4.878724 5.823142 20 C 4.715150 4.820699 2.436212 4.643479 6.139190 21 C 4.798996 2.529502 3.432469 6.006848 5.383478 22 C 3.914182 4.486460 6.153446 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177283 6.507900 24 C 4.935173 5.536380 7.009759 5.305173 3.583005 25 C 5.598206 3.471375 4.013409 6.513578 6.174339 26 C 6.157037 6.686652 8.308595 6.563316 4.720355 27 C 5.212388 5.775192 7.007563 5.349926 4.119443 28 C 7.349313 7.819729 9.410521 7.634268 5.969770 29 C 6.575057 7.053767 8.279943 6.615465 5.505193 30 C 7.528947 7.979787 9.398250 7.657101 6.297704 31 C 8.912520 9.315661 10.705809 8.968471 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176291 2.632269 34 H 2.720487 1.090097 2.898702 4.205174 3.013696 35 H 2.156734 4.157002 3.525822 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163084 4.697357 4.015268 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754800 3.745028 39 H 3.719519 3.919083 2.131040 3.554152 4.901274 40 H 5.164357 5.043936 3.425743 5.676788 6.473862 41 H 5.594654 5.741798 3.423487 5.334120 6.994420 42 H 4.941551 2.862909 3.749484 6.235369 5.514696 43 H 4.949762 5.344541 7.149273 5.826936 3.494838 44 H 6.458267 4.454276 4.801501 7.240118 7.034437 45 H 6.335093 6.866009 8.578378 6.859866 4.841222 46 H 4.560327 5.158806 6.151012 4.602020 3.712579 47 H 8.289514 8.732478 10.400801 8.605194 6.867506 48 H 7.044915 7.487012 8.529247 6.954239 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765456 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394175 4.197593 6.839872 4.125346 4.818391 22 C 6.637253 7.242008 1.368109 7.991667 8.513460 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897038 7.742090 1.474970 9.246081 9.113564 25 C 4.527232 4.172327 7.361963 5.128014 4.806505 26 C 9.113395 9.103344 2.508848 10.476011 10.470328 27 C 8.079065 7.506726 2.481873 9.378411 8.881039 28 C 10.306376 10.094896 3.779219 11.661049 11.474071 29 C 9.400933 8.676624 3.761310 10.682299 10.038922 30 C 10.435756 9.905008 4.267205 11.755362 11.279624 31 C 11.788889 11.129904 5.705714 13.093348 12.493642 32 H 2.764007 3.827936 4.316423 3.978453 4.790752 33 H 4.121785 4.472365 3.626669 5.449166 5.724483 34 H 2.942637 4.214241 4.642626 4.232652 5.214968 35 H 4.577634 3.786327 4.055882 5.598630 4.952853 36 H 3.417959 2.943269 5.331437 4.193490 3.797782 37 H 4.595765 4.579256 4.296019 5.552206 5.533385 38 H 3.969429 2.874381 4.901454 5.023335 4.187872 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323670 4.700027 7.061375 3.989050 5.211894 43 H 7.551023 8.276481 2.211950 8.896366 9.535871 44 H 5.402229 4.693570 8.106443 5.875235 5.211925 45 H 9.239809 9.497022 2.735936 10.604696 10.837896 46 H 7.305303 6.537656 2.666694 8.560536 7.901793 47 H 11.245050 11.129997 4.657203 12.608251 12.507580 48 H 9.738723 8.758999 4.631821 10.965086 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811433 0.000000 23 C 4.763873 8.815011 0.000000 24 C 7.894071 2.538501 9.762657 0.000000 25 C 2.088158 7.684528 5.228554 8.128319 0.000000 26 C 8.980066 3.028770 11.066721 1.400548 9.295044 27 C 8.047124 3.765220 9.704333 1.400289 7.931187 28 C 10.048124 4.410188 12.167557 2.421230 10.159156 29 C 9.221489 4.947472 10.938260 2.420435 8.923964 30 C 10.157308 5.207354 12.109942 2.792413 9.990652 31 C 11.415321 6.621861 13.386674 4.230940 11.103729 32 H 4.775947 4.234027 4.824282 5.696455 5.927209 33 H 3.249910 3.800400 6.104909 4.647096 3.886485 34 H 2.646204 4.410893 5.194183 5.927442 4.133392 35 H 6.317113 4.857265 5.723643 4.842782 6.503516 36 H 5.993559 5.800002 4.322668 6.365264 6.457594 37 H 6.880170 4.686021 5.939098 5.334326 7.534556 38 H 3.771902 5.611258 5.075616 5.596461 3.255612 39 H 4.695370 7.212745 3.374477 7.350508 4.263952 40 H 4.572089 8.505800 2.162048 9.972975 5.820630 41 H 5.659610 9.383926 2.139944 9.782494 5.328611 42 H 1.081186 6.830467 4.884117 8.231061 3.149098 43 H 7.528458 1.079716 9.783712 2.942530 8.467951 44 H 3.131976 8.537504 5.763341 8.743874 1.080287 45 H 9.133741 2.734609 11.312904 2.160692 9.671286 46 H 7.397610 4.023478 8.789968 2.144554 7.166138 47 H 10.926176 5.077211 13.163926 3.406425 11.098853 48 H 9.545807 5.889419 11.089657 3.405707 9.021123 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522085 8.388423 33 H 5.755021 4.908984 6.846495 6.150352 7.016324 34 H 6.962515 6.385355 8.189887 7.704127 8.516578 35 H 6.162577 4.636096 7.099736 5.818021 6.952370 36 H 7.643261 6.328618 8.696060 7.561439 8.660598 37 H 6.466103 5.532110 7.557678 6.772067 7.691301 38 H 6.936978 5.226523 7.792170 6.311381 7.520278 39 H 8.741374 6.936252 9.624973 8.014155 9.302241 40 H 11.144682 10.212319 12.378207 11.543041 12.560926 41 H 11.163377 9.420720 12.093976 10.500041 11.792800 42 H 9.247402 8.547057 10.396136 9.777015 10.636686 43 H 2.923151 4.302702 4.254189 5.302111 5.282170 44 H 9.916560 8.402495 10.679052 9.285007 10.390034 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083822 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339897 3.341169 0.000000 34 H 9.893769 2.573864 1.783483 0.000000 35 H 8.200750 3.061796 4.238084 4.687723 0.000000 36 H 9.943493 2.509401 4.736682 4.532750 1.778523 37 H 9.003768 2.491901 4.900984 4.835080 1.775137 38 H 8.697804 4.037875 2.548376 3.499532 3.434278 39 H 10.458435 4.277042 4.511726 4.671531 3.439442 40 H 13.925408 4.518386 6.127528 4.698697 6.488566 41 H 12.943053 5.762686 6.580693 6.223679 5.501810 42 H 11.942005 4.683717 3.643006 2.539144 6.703829 43 H 6.625251 5.171889 4.617358 5.172894 5.919774 44 H 11.413921 6.866890 4.775142 5.184956 7.118385 45 H 4.588770 6.832753 5.972444 6.974384 6.619837 46 H 4.605526 5.574605 4.396609 5.879918 3.792264 47 H 2.671226 8.955809 7.747448 9.034530 8.115554 48 H 2.672554 8.056058 6.631168 8.241812 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946207 4.791465 0.000000 39 H 3.052533 4.605683 2.415217 0.000000 40 H 5.022583 6.229382 5.996726 4.954909 0.000000 41 H 4.444064 6.216186 4.751085 2.506494 4.295010 42 H 6.219138 6.998036 4.581586 5.354658 4.198513 43 H 6.846022 5.664849 6.588539 8.267690 9.343629 44 H 7.141379 8.294932 3.774569 4.628949 6.596022 45 H 7.947526 6.666745 7.464443 9.247000 11.185447 46 H 5.505002 4.936344 4.299029 5.911045 9.446108 47 H 9.679197 8.465207 8.829132 10.685880 13.288402 48 H 7.813018 7.194270 6.398723 7.991254 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138594 0.000000 43 H 10.425419 7.478759 0.000000 44 H 5.536365 4.164859 9.324061 0.000000 45 H 11.601788 9.278534 2.277349 10.372126 0.000000 46 H 8.396543 7.964880 4.766848 7.606878 4.292403 47 H 13.148098 11.227543 4.714397 11.628701 2.464817 48 H 10.444490 10.192788 6.321587 9.266677 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957088701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000002899 -0.000001709 2 9 -0.000000043 -0.000002282 -0.000001140 3 9 0.000000188 0.000001173 -0.000001367 4 8 0.000000040 0.000001344 0.000000433 5 7 -0.000000071 -0.000000880 0.000002259 6 7 0.000000122 -0.000000236 -0.000001277 7 7 -0.000000158 0.000000374 0.000003468 8 7 -0.000000606 -0.000001213 0.000003853 9 7 0.000000029 0.000002553 0.000001523 10 6 -0.000000009 0.000000057 -0.000000164 11 6 0.000000089 -0.000000423 -0.000001743 12 6 -0.000000230 -0.000001206 0.000001016 13 6 0.000000120 0.000000289 -0.000000404 14 6 0.000000226 0.000000981 -0.000002743 15 6 -0.000000249 -0.000001047 -0.000001226 16 6 -0.000000113 -0.000000885 -0.000000947 17 6 0.000000097 0.000001826 -0.000000354 18 6 0.000000117 -0.000001139 -0.000000484 19 6 0.000000152 -0.000000588 -0.000001246 20 6 0.000000054 0.000002094 -0.000000624 21 6 -0.000000181 -0.000002084 0.000002795 22 6 -0.000000191 -0.000002534 -0.000001078 23 6 0.000000082 0.000000869 -0.000001066 24 6 -0.000000041 -0.000000296 -0.000000369 25 6 -0.000000015 0.000000043 0.000003840 26 6 0.000000073 -0.000001112 -0.000000293 27 6 0.000000130 0.000001296 0.000000138 28 6 0.000000113 -0.000000273 -0.000000151 29 6 0.000000241 0.000002012 0.000000747 30 6 0.000000021 0.000001166 0.000000673 31 6 -0.000000200 0.000001870 0.000001251 32 1 0.000000089 -0.000001316 -0.000002247 33 1 -0.000000178 -0.000001332 0.000001382 34 1 -0.000000106 -0.000002407 0.000000473 35 1 0.000000240 0.000001891 -0.000002276 36 1 0.000000235 0.000001431 -0.000003009 37 1 0.000000270 0.000000633 -0.000003853 38 1 -0.000000009 0.000001461 0.000001453 39 1 0.000000142 0.000002743 -0.000000049 40 1 0.000000035 -0.000001533 -0.000001621 41 1 0.000000190 0.000003260 -0.000000543 42 1 -0.000000296 -0.000002965 0.000002227 43 1 -0.000000157 -0.000003489 -0.000001100 44 1 -0.000000278 0.000001020 0.000004924 45 1 -0.000000072 -0.000002269 -0.000000801 46 1 0.000000001 0.000001847 0.000000231 47 1 -0.000000111 -0.000000970 0.000000037 48 1 0.000000062 0.000003144 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000109 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= 5.28D-11 DEPred=-2.69D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.16207303D-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: 0.40246 0.59754 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 3.30087 -0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.423656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575295 2.611107 2 9 0 -3.549014 -0.892821 1.752686 3 9 0 -6.948408 -0.977027 -1.461322 4 8 0 -0.786725 0.285423 -1.240537 5 7 0 -2.176568 2.001761 0.771953 6 7 0 1.562165 -1.048765 0.241942 7 7 0 -1.970190 2.735658 -0.340508 8 7 0 -3.793232 3.475022 0.761712 9 7 0 8.674537 0.822559 -1.718240 10 6 0 -1.503633 -0.190093 -0.129152 11 6 0 -0.871359 -1.552366 0.278022 12 6 0 -1.367112 0.826945 1.029334 13 6 0 -2.977649 -0.400926 -0.488536 14 6 0 -0.777685 -2.496313 -0.923309 15 6 0 0.491058 -1.368100 0.895002 16 6 0 -3.933644 -0.747345 0.463659 17 6 0 -3.427259 -0.257166 -1.801622 18 6 0 2.658342 -0.942794 1.073573 19 6 0 -5.271764 -0.946242 0.173251 20 6 0 -4.761810 -0.448905 -2.146726 21 6 0 -3.273793 2.445887 1.406126 22 6 0 2.401162 -1.189175 2.394511 23 6 0 -5.660472 -0.789921 -1.148808 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963023 3.608056 -0.300680 26 6 0 5.147290 -0.667889 1.228109 27 6 0 4.015776 -0.122138 -0.835246 28 6 0 6.361361 -0.307408 0.665618 29 6 0 5.226183 0.239264 -1.407632 30 6 0 6.402982 0.149098 -0.656881 31 6 0 7.661384 0.522247 -1.245563 32 1 0 -1.530178 -1.985199 1.038819 33 1 0 -0.318850 1.128049 1.100276 34 1 0 -1.690826 0.404713 1.980776 35 1 0 -0.106674 -2.071769 -1.670561 36 1 0 -1.762972 -2.646169 -1.370749 37 1 0 -0.385894 -3.465417 -0.607128 38 1 0 -1.007181 1.226941 -1.351385 39 1 0 -2.700792 0.003000 -2.562548 40 1 0 -5.980664 -1.210153 0.947697 41 1 0 -5.109341 -0.338288 -3.166639 42 1 0 -3.640989 1.995466 2.317856 43 1 0 3.078620 -1.157053 3.234634 44 1 0 -3.084637 4.365037 -1.061739 45 1 0 5.127619 -1.037402 2.247909 46 1 0 3.095203 -0.057314 -1.403589 47 1 0 7.278733 -0.382180 1.238594 48 1 0 5.267626 0.592318 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542656 4.240034 6.293557 0.000000 5 N 4.969740 3.350231 6.052367 2.987908 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854353 7 N 5.886816 4.476607 6.310540 2.866059 1.348616 8 N 7.035490 4.485502 5.892178 4.818883 2.187283 9 N 9.349406 12.822053 15.728348 9.488530 11.195448 10 C 3.804283 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127214 6.347193 2.385509 3.818292 12 C 3.566916 2.870806 6.372484 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956146 4.172817 6.377736 2.799780 5.006341 15 C 1.746748 4.157366 7.813505 2.987875 4.299690 16 C 5.211777 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610055 2.753478 3.645582 18 C 2.536694 6.244594 9.935618 4.328061 5.669015 19 C 6.519914 2.337805 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142670 4.605206 21 C 5.809635 3.367911 5.782854 4.225866 1.342880 22 C 1.716806 5.992025 10.115677 5.054764 5.811229 23 C 7.466647 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622742 11.090074 5.126006 6.662994 25 C 7.005422 4.981726 6.184931 4.081604 2.085482 26 C 4.705202 8.715014 12.394939 6.497349 7.808585 27 C 4.970297 8.032272 11.015268 4.836774 6.740857 28 C 6.079880 9.986990 13.495267 7.421591 8.845327 29 C 6.288641 9.395388 12.235315 6.015407 7.915662 30 C 6.759824 10.292416 13.422924 7.214646 8.892840 31 C 8.194243 11.690378 14.688104 8.451429 10.151090 32 H 2.793710 2.403871 6.051804 3.302107 4.047824 33 H 3.273678 3.865684 7.412433 2.531469 2.079010 34 H 3.199756 2.277825 6.434238 3.347908 2.061010 35 H 4.393191 4.995822 6.931924 2.490731 5.181117 36 H 4.824826 4.002502 5.448210 3.092612 5.134733 37 H 3.899063 4.710870 7.070242 3.825007 5.915946 38 H 5.158970 4.537572 6.337802 0.973316 2.544872 39 H 6.411976 4.488119 4.496153 2.343315 3.922849 40 H 6.935427 2.581013 2.606578 5.831134 4.981809 41 H 8.315987 5.190557 2.588100 4.773247 5.439622 42 H 5.661326 2.944500 5.835831 4.871676 2.129410 43 H 2.453881 6.796434 11.073648 6.086771 6.607564 44 H 7.963900 5.981781 6.605001 4.685682 3.126034 45 H 4.432967 8.691957 12.632991 6.992753 8.047739 46 H 4.894653 7.403091 10.085798 3.900438 6.063360 47 H 6.784591 10.851965 14.493272 8.464242 9.762359 48 H 7.113974 9.871683 12.354614 6.178095 8.226036 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902674 12.985799 0.000000 10 C 3.205331 2.970247 4.412366 10.351126 0.000000 11 C 2.485347 4.469581 5.834889 10.037403 1.556069 12 C 3.566362 2.425563 3.601388 10.410759 1.547609 13 C 4.643620 3.297734 4.153465 11.780600 1.531774 14 C 2.987992 5.397707 6.898526 10.049444 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508532 4.078376 4.235202 12.891528 2.562598 17 C 5.449507 3.635231 4.542449 12.150154 2.549900 18 C 1.380016 6.078975 7.825418 6.863330 4.397175 19 C 6.835042 4.971995 4.698928 14.184699 3.855128 20 C 6.786621 4.604021 4.979393 13.503172 3.841003 21 C 6.079014 2.198654 1.320684 12.456301 3.526887 22 C 2.314559 6.480229 7.924096 7.766404 4.755467 23 C 7.359869 5.167324 5.032535 14.436649 4.321898 24 C 2.458056 6.843437 8.752866 5.388561 5.513374 25 C 6.515960 1.322263 1.354851 12.049949 4.072489 26 C 3.737742 8.043831 9.864795 4.831551 6.804794 27 C 2.835345 6.651583 8.744738 4.834893 5.564806 28 C 4.874567 8.926774 10.836595 3.508616 7.905920 29 C 4.219615 7.691458 9.824766 3.511104 6.863621 30 C 5.067176 8.769287 10.818362 2.596150 7.931463 31 C 6.471570 9.923987 11.998177 1.157623 9.260202 32 H 3.327837 4.937878 5.917112 10.937142 2.141790 33 H 3.002245 2.717939 4.206452 9.429654 2.157012 34 H 3.964604 3.301471 3.915741 11.013540 2.200144 35 H 2.736645 5.324762 7.090385 9.246030 2.805021 36 H 4.026040 5.483466 6.792520 11.004290 2.764260 37 H 3.218083 6.405811 7.851967 10.085273 3.493645 38 H 3.784054 2.055598 4.157057 9.697102 1.936053 39 H 5.210007 3.597035 4.929408 11.436024 2.718803 40 H 7.577493 5.771725 5.174004 15.033764 4.716348 41 H 7.525435 5.224024 5.630756 13.908296 4.716928 42 H 6.375701 3.225888 2.152638 13.012992 3.915712 43 H 3.356720 7.309263 8.648342 7.730725 5.766031 44 H 7.252696 2.101676 2.149233 12.298712 4.911058 45 H 4.091027 8.444808 10.107044 5.636525 7.095200 46 H 2.457835 5.881245 8.038436 5.657045 4.774004 47 H 5.840959 9.887217 11.734302 3.484613 8.890309 48 H 4.855244 7.832886 10.030391 3.488476 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865572 4.488806 17 C 3.540493 3.665217 1.395353 3.578471 4.884585 18 C 3.669232 4.397523 5.873517 4.266994 2.215827 19 C 4.443189 4.373028 2.449141 4.878720 5.823144 20 C 4.715151 4.820698 2.436212 4.643478 6.139190 21 C 4.798993 2.529502 3.432461 6.006843 5.383479 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177281 6.507901 24 C 4.935173 5.536388 7.009759 5.305171 3.583005 25 C 5.598205 3.471375 4.013407 6.513577 6.174339 26 C 6.157036 6.686664 8.308596 6.563311 4.720355 27 C 5.212389 5.775197 7.007562 5.349928 4.119444 28 C 7.349312 7.819741 9.410523 7.634263 5.969769 29 C 6.575058 7.053773 8.279943 6.615465 5.505194 30 C 7.528947 7.979797 9.398250 7.657098 6.297704 31 C 8.912520 9.315671 10.705810 8.968468 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720488 1.090097 2.898702 4.205174 3.013700 35 H 2.156734 4.157004 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754801 3.745025 39 H 3.719520 3.919082 2.131040 3.554154 4.901273 40 H 5.164357 5.043937 3.425743 5.676783 6.473864 41 H 5.594655 5.741797 3.423487 5.334120 6.994419 42 H 4.941546 2.862908 3.749473 6.235362 5.514698 43 H 4.949762 5.344542 7.149274 5.826936 3.494838 44 H 6.458267 4.454276 4.801501 7.240118 7.034436 45 H 6.335091 6.866021 8.578380 6.859858 4.841221 46 H 4.560329 5.158806 6.151010 4.602026 3.712580 47 H 8.289513 8.732492 10.400803 8.605187 6.867505 48 H 7.044917 7.487017 8.529246 6.954241 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765454 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394169 4.197582 6.839881 4.125338 4.818379 22 C 6.637256 7.242007 1.368108 7.991671 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897041 7.742088 1.474970 9.246083 9.113562 25 C 4.527233 4.172323 7.361966 5.128014 4.806501 26 C 9.113400 9.103343 2.508848 10.476014 10.470326 27 C 8.079066 7.506723 2.481873 9.378411 8.881035 28 C 10.306380 10.094894 3.779219 11.661052 11.474069 29 C 9.400934 8.676620 3.761310 10.682299 10.038917 30 C 10.435758 9.905005 4.267204 11.755363 11.279620 31 C 11.788892 11.129901 5.705714 13.093349 12.493638 32 H 2.764008 3.827939 4.316423 3.978455 4.790756 33 H 4.121786 4.472364 3.626675 5.449166 5.724483 34 H 2.942638 4.214240 4.642634 4.232652 5.214967 35 H 4.577630 3.786324 4.055881 5.598625 4.952849 36 H 3.417953 2.943270 5.331436 4.193484 3.797782 37 H 4.595762 4.579257 4.296017 5.552203 5.533385 38 H 3.969429 2.874381 4.901452 5.023336 4.187871 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323658 4.700014 7.061386 3.989036 5.211879 43 H 7.551027 8.276480 2.211950 8.896370 9.535872 44 H 5.402231 4.693567 8.106444 5.875237 5.211923 45 H 9.239814 9.497021 2.735936 10.604701 10.837895 46 H 7.305302 6.537651 2.666694 8.560534 7.901788 47 H 11.245055 11.129996 4.657203 12.608255 12.507579 48 H 9.738723 8.758995 4.631821 10.965084 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763862 8.815013 0.000000 24 C 7.894082 2.538501 9.762657 0.000000 25 C 2.088158 7.684527 5.228552 8.128325 0.000000 26 C 8.980085 3.028770 11.066722 1.400548 9.295056 27 C 8.047131 3.765219 9.704331 1.400289 7.931187 28 C 10.048143 4.410188 12.167557 2.421230 10.159170 29 C 9.221497 4.947471 10.938258 2.420435 8.923967 30 C 10.157323 5.207354 12.109941 2.792413 9.990661 31 C 11.415338 6.621861 13.386672 4.230940 11.103740 32 H 4.775943 4.234027 4.824286 5.696455 5.927208 33 H 3.249912 3.800400 6.104909 4.647106 3.886485 34 H 2.646205 4.410898 5.194183 5.927452 4.133392 35 H 6.317109 4.857265 5.723638 4.842780 6.503515 36 H 5.993551 5.800002 4.322664 6.365263 6.457592 37 H 6.880165 4.686022 5.939097 5.334322 7.534555 38 H 3.771899 5.611253 5.075617 5.596461 3.255611 39 H 4.695360 7.212742 3.374477 7.350504 4.263946 40 H 4.572083 8.505805 2.162048 9.972978 5.820631 41 H 5.659598 9.383925 2.139944 9.782491 5.328605 42 H 1.081186 6.830476 4.884101 8.231076 3.149098 43 H 7.528464 1.079716 9.783714 2.942530 8.467948 44 H 3.131976 8.537501 5.763340 8.743878 1.080287 45 H 9.133763 2.734611 11.312906 2.160692 9.671301 46 H 7.397609 4.023477 8.789964 2.144554 7.166131 47 H 10.926200 5.077212 13.163927 3.406425 11.098870 48 H 9.545813 5.889418 11.089654 3.405707 9.021122 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755034 4.908991 6.846509 6.150361 7.016336 34 H 6.962529 6.385362 8.189901 7.704135 8.516589 35 H 6.162572 4.636098 7.099731 5.818021 6.952367 36 H 7.643256 6.328619 8.696055 7.561440 8.660596 37 H 6.466095 5.532111 7.557669 6.772067 7.691296 38 H 6.936979 5.226520 7.792172 6.311379 7.520279 39 H 8.741370 6.936247 9.624969 8.014150 9.302237 40 H 11.144687 10.212320 12.378211 11.543042 12.560929 41 H 11.163373 9.420715 12.093971 10.500035 11.792794 42 H 9.247424 8.547066 10.396159 9.777026 10.636704 43 H 2.923152 4.302700 4.254190 5.302109 5.282168 44 H 9.916570 8.402494 10.679063 9.285008 10.390042 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339910 3.341167 0.000000 34 H 9.893781 2.573863 1.783483 0.000000 35 H 8.200747 3.061796 4.238088 4.687725 0.000000 36 H 9.943490 2.509401 4.736684 4.532748 1.778523 37 H 9.003763 2.491901 4.900985 4.835080 1.775137 38 H 8.697805 4.037875 2.548376 3.499532 3.434279 39 H 10.458430 4.277045 4.511725 4.671530 3.439441 40 H 13.925411 4.518388 6.127529 4.698698 6.488561 41 H 12.943046 5.762690 6.580692 6.223678 5.501807 42 H 11.942025 4.683711 3.643009 2.539144 6.703823 43 H 6.625250 5.171889 4.617356 5.172899 5.919775 44 H 11.413930 6.866890 4.775142 5.184956 7.118384 45 H 4.588770 6.832750 5.972459 6.974399 6.619830 46 H 4.605526 5.574607 4.396610 5.879920 3.792270 47 H 2.671226 8.955807 7.747464 9.034546 8.115548 48 H 2.672554 8.056060 6.631175 8.241818 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791466 0.000000 39 H 3.052538 4.605685 2.415215 0.000000 40 H 5.022576 6.229378 5.996727 4.954909 0.000000 41 H 4.444066 6.216187 4.751084 2.506493 4.295010 42 H 6.219126 6.998029 4.581582 5.354646 4.198501 43 H 6.846022 5.664851 6.588533 8.267686 9.343636 44 H 7.141379 8.294932 3.774568 4.628944 6.596025 45 H 7.947519 6.666733 7.464445 9.246997 11.185453 46 H 5.505007 4.936350 4.299022 5.911039 9.446108 47 H 9.679191 8.465196 8.829136 10.685877 13.288408 48 H 7.813020 7.194272 6.398720 7.991247 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138578 0.000000 43 H 10.425419 7.478770 0.000000 44 H 5.536361 4.164859 9.324056 0.000000 45 H 11.601786 9.278559 2.277354 10.372139 0.000000 46 H 8.396536 7.964881 4.766845 7.606870 4.292403 47 H 13.148094 11.227570 4.714399 11.628716 2.464817 48 H 10.444482 10.192796 6.321585 9.266674 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957122839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3460 3305. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 -0.000003043 -0.000001661 2 9 -0.000000015 -0.000002268 -0.000001112 3 9 0.000000177 0.000001171 -0.000001359 4 8 0.000000036 0.000001385 0.000000387 5 7 -0.000000214 -0.000001099 0.000002156 6 7 0.000000127 -0.000000157 -0.000001051 7 7 -0.000000073 0.000000291 0.000003230 8 7 -0.000000247 -0.000000988 0.000004010 9 7 -0.000000002 0.000002567 0.000001552 10 6 0.000000031 0.000000030 -0.000000100 11 6 0.000000065 -0.000000366 -0.000001707 12 6 -0.000000183 -0.000001302 0.000000983 13 6 0.000000096 0.000000333 -0.000000425 14 6 0.000000211 0.000000980 -0.000002765 15 6 -0.000000047 -0.000000961 -0.000001337 16 6 -0.000000101 -0.000000855 -0.000000886 17 6 0.000000075 0.000001805 -0.000000430 18 6 0.000000001 -0.000001125 -0.000000726 19 6 0.000000058 -0.000000571 -0.000001302 20 6 0.000000061 0.000002077 -0.000000631 21 6 -0.000000222 -0.000001920 0.000002786 22 6 -0.000000090 -0.000002544 -0.000001109 23 6 0.000000143 0.000000889 -0.000001037 24 6 -0.000000065 -0.000000306 -0.000000383 25 6 -0.000000329 -0.000000112 0.000003950 26 6 0.000000024 -0.000001046 -0.000000335 27 6 0.000000073 0.000001210 0.000000175 28 6 0.000000018 -0.000000295 0.000000091 29 6 0.000000064 0.000001941 0.000000697 30 6 -0.000000025 0.000001180 0.000000654 31 6 0.000000061 0.000001938 0.000001116 32 1 0.000000067 -0.000001329 -0.000002226 33 1 -0.000000163 -0.000001304 0.000001380 34 1 -0.000000137 -0.000002407 0.000000490 35 1 0.000000245 0.000001893 -0.000002269 36 1 0.000000234 0.000001421 -0.000003009 37 1 0.000000273 0.000000638 -0.000003859 38 1 -0.000000003 0.000001478 0.000001469 39 1 0.000000146 0.000002716 -0.000000045 40 1 0.000000052 -0.000001516 -0.000001605 41 1 0.000000195 0.000003243 -0.000000542 42 1 -0.000000285 -0.000002918 0.000002251 43 1 -0.000000122 -0.000003505 -0.000001051 44 1 -0.000000268 0.000000980 0.000004947 45 1 -0.000000057 -0.000002224 -0.000000753 46 1 0.000000069 0.000001787 0.000000219 47 1 -0.000000063 -0.000000908 0.000000081 48 1 0.000000084 0.000003118 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000039 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= -1.23D-11 DEPred=-2.42D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.27733340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D89 -2.95250 -0.00000 0.00000 -0.00002 -0.00002 -2.95252 D90 0.18953 -0.00000 0.00000 -0.00002 -0.00002 0.18951 D91 0.19918 -0.00000 0.00000 -0.00002 -0.00002 0.19915 D92 -2.94198 -0.00000 0.00000 -0.00002 -0.00002 -2.94201 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.167188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742417 -1.575318 2.611096 2 9 0 -3.549006 -0.892816 1.752688 3 9 0 -6.948417 -0.977020 -1.461301 4 8 0 -0.786730 0.285417 -1.240551 5 7 0 -2.176558 2.001758 0.771945 6 7 0 1.562163 -1.048768 0.241938 7 7 0 -1.970189 2.735650 -0.340520 8 7 0 -3.793209 3.475035 0.761723 9 7 0 8.674535 0.822579 -1.718223 10 6 0 -1.503634 -0.190097 -0.129161 11 6 0 -0.871360 -1.552371 0.278011 12 6 0 -1.367104 0.826941 1.029323 13 6 0 -2.977652 -0.400927 -0.488537 14 6 0 -0.777686 -2.496315 -0.923323 15 6 0 0.491055 -1.368109 0.894994 16 6 0 -3.933642 -0.747341 0.463663 17 6 0 -3.427268 -0.257169 -1.801622 18 6 0 2.658338 -0.942802 1.073572 19 6 0 -5.271764 -0.946236 0.173262 20 6 0 -4.761822 -0.448905 -2.146718 21 6 0 -3.273769 2.445897 1.406134 22 6 0 2.401157 -1.189194 2.394507 23 6 0 -5.660479 -0.789916 -1.148794 24 6 0 3.961473 -0.574993 0.488685 25 6 0 -2.963015 3.608055 -0.300683 26 6 0 5.147283 -0.667870 1.228120 27 6 0 4.015777 -0.122153 -0.835248 28 6 0 6.361354 -0.307383 0.665633 29 6 0 5.226185 0.239254 -1.407630 30 6 0 6.402979 0.149108 -0.656872 31 6 0 7.661381 0.522263 -1.245550 32 1 0 -1.530181 -1.985205 1.038805 33 1 0 -0.318841 1.128042 1.100260 34 1 0 -1.690813 0.404710 1.980767 35 1 0 -0.106673 -2.071770 -1.670573 36 1 0 -1.762972 -2.646169 -1.370765 37 1 0 -0.385898 -3.465422 -0.607144 38 1 0 -1.007184 1.226935 -1.351397 39 1 0 -2.700804 0.002994 -2.562552 40 1 0 -5.980661 -1.210143 0.947713 41 1 0 -5.109357 -0.338290 -3.166629 42 1 0 -3.640956 1.995483 2.317871 43 1 0 3.078613 -1.157079 3.234631 44 1 0 -3.084635 4.365034 -1.061743 45 1 0 5.127610 -1.037369 2.247925 46 1 0 3.095207 -0.057345 -1.403598 47 1 0 7.278723 -0.382139 1.238616 48 1 0 5.267631 0.592296 -2.431972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542665 4.240033 6.293558 0.000000 5 N 4.969745 3.350228 6.052367 2.987907 0.000000 6 N 2.561670 5.332047 8.679639 3.081414 4.854343 7 N 5.886826 4.476601 6.310533 2.866055 1.348616 8 N 7.035492 4.485506 5.892195 4.818887 2.187283 9 N 9.349407 12.822042 15.728356 9.488532 11.195429 10 C 3.804286 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347192 2.385509 3.818291 12 C 3.566922 2.870804 6.372483 2.404664 1.449709 13 C 4.982553 2.364633 4.128575 2.415933 2.829039 14 C 3.956143 4.172824 6.377742 2.799777 5.006340 15 C 1.746747 4.157359 7.813503 2.987881 4.299687 16 C 5.211770 1.353031 3.584286 3.724781 3.277183 17 C 6.212557 3.612753 3.610055 2.753478 3.645582 18 C 2.536694 6.244583 9.935618 4.328068 5.669006 19 C 6.519904 2.337806 2.341775 4.861211 4.316177 20 C 7.362218 4.107718 2.351574 4.142671 4.605207 21 C 5.809635 3.367917 5.782870 4.225870 1.342880 22 C 1.716806 5.992012 10.115671 5.054774 5.811227 23 C 7.466640 3.589917 1.338452 4.991813 4.860081 24 C 3.983417 7.622730 11.090076 5.126011 6.662981 25 C 7.005429 4.981723 6.184931 4.081604 2.085482 26 C 4.705203 8.714999 12.394939 6.497353 7.808563 27 C 4.970298 8.032265 11.015275 4.836782 6.740852 28 C 6.079881 9.986975 13.495269 7.421594 8.845303 29 C 6.288642 9.395380 12.235323 6.015413 7.915654 30 C 6.759825 10.292405 13.422930 7.214650 8.892823 31 C 8.194244 11.690366 14.688111 8.451432 10.151071 32 H 2.793708 2.403871 6.051797 3.302107 4.047826 33 H 3.273691 3.865682 7.412433 2.531468 2.079011 34 H 3.199756 2.277822 6.434237 3.347908 2.061009 35 H 4.393189 4.995828 6.931936 2.490728 5.181115 36 H 4.824823 4.002514 5.448219 3.092605 5.134733 37 H 3.899058 4.710876 7.070247 3.825005 5.915945 38 H 5.158980 4.537571 6.337803 0.973316 2.544871 39 H 6.411979 4.488120 4.496153 2.343316 3.922851 40 H 6.935414 2.581013 2.606578 5.831134 4.981807 41 H 8.315985 5.190557 2.588100 4.773248 5.439623 42 H 5.661321 2.944513 5.835856 4.871683 2.129410 43 H 2.453881 6.796420 11.073641 6.086782 6.607564 44 H 7.963909 5.981776 6.604998 4.685682 3.126034 45 H 4.432967 8.691940 12.632989 6.992756 8.047713 46 H 4.894654 7.403089 10.085808 3.900449 6.063366 47 H 6.784591 10.851948 14.493273 8.464244 9.762330 48 H 7.113975 9.871677 12.354626 6.178102 8.226033 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029578 2.255001 0.000000 9 N 7.611176 10.902663 12.985772 0.000000 10 C 3.205329 2.970243 4.412371 10.351123 0.000000 11 C 2.485347 4.469579 5.834894 10.037403 1.556069 12 C 3.566351 2.425563 3.601388 10.410741 1.547609 13 C 4.643620 3.297727 4.153476 11.780601 1.531774 14 C 2.987996 5.397702 6.898534 10.049448 2.544865 15 C 1.294501 4.942172 6.467513 8.865515 2.532862 16 C 5.508529 4.078368 4.235212 12.891525 2.562597 17 C 5.449512 3.635225 4.542465 12.150163 2.549900 18 C 1.380016 6.078974 7.825406 6.863331 4.397174 19 C 6.835041 4.971987 4.698941 14.184699 3.855128 20 C 6.786626 4.604015 4.979412 13.503183 3.841003 21 C 6.079003 2.198654 1.320684 12.456273 3.526893 22 C 2.314559 6.480235 7.924088 7.766405 4.755469 23 C 7.359870 5.167317 5.032552 14.436655 4.321897 24 C 2.458056 6.843432 8.752849 5.388562 5.513372 25 C 6.515955 1.322264 1.354851 12.049932 4.072490 26 C 3.737743 8.043817 9.864764 4.831550 6.804790 27 C 2.835342 6.651586 8.744732 4.834893 5.564806 28 C 4.874568 8.926759 10.836562 3.508616 7.905915 29 C 4.219613 7.691457 9.824756 3.511104 6.863620 30 C 5.067176 8.769278 10.818339 2.596150 7.931460 31 C 6.471570 9.923977 11.998152 1.157623 9.260199 32 H 3.327837 4.937877 5.917118 10.937142 2.141790 33 H 3.002231 2.717941 4.206449 9.429632 2.157012 34 H 3.964591 3.301471 3.915741 11.013518 2.200144 35 H 2.736648 5.324756 7.090391 9.246034 2.805021 36 H 4.026043 5.483459 6.792533 11.004295 2.764259 37 H 3.218088 6.405807 7.851974 10.085280 3.493645 38 H 3.784056 2.055595 4.157061 9.697100 1.936053 39 H 5.210014 3.597031 4.929423 11.436037 2.718803 40 H 7.577490 5.771717 5.174015 15.033760 4.716347 41 H 7.525442 5.224019 5.630776 13.908313 4.716928 42 H 6.375688 3.225888 2.152638 13.012958 3.915721 43 H 3.356719 7.309272 8.648334 7.730728 5.766033 44 H 7.252693 2.101676 2.149233 12.298700 4.911058 45 H 4.091030 8.444790 10.107007 5.636525 7.095195 46 H 2.457831 5.881258 8.038445 5.657045 4.774008 47 H 5.840961 9.887197 11.734261 3.484614 8.890303 48 H 4.855242 7.832890 10.030388 3.488476 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879070 3.857659 2.487736 0.000000 16 C 3.171768 3.063569 1.393056 3.865579 4.488803 17 C 3.540492 3.665218 1.395353 3.578473 4.884586 18 C 3.669232 4.397514 5.873517 4.266996 2.215828 19 C 4.443189 4.373027 2.449141 4.878728 5.823140 20 C 4.715150 4.820698 2.436212 4.643482 6.139191 21 C 4.798998 2.529502 3.432473 6.006851 5.383476 22 C 3.914182 4.486459 6.153446 4.777196 2.434962 23 C 5.054974 5.078533 2.790128 5.177287 6.507899 24 C 4.935173 5.536375 7.009759 5.305175 3.583005 25 C 5.598205 3.471375 4.013407 6.513577 6.174338 26 C 6.157038 6.686644 8.308594 6.563320 4.720356 27 C 5.212387 5.775189 7.007565 5.349924 4.119442 28 C 7.349313 7.819720 9.410521 7.634272 5.969770 29 C 6.575056 7.053763 8.279946 6.615464 5.505193 30 C 7.528948 7.979781 9.398251 7.657102 6.297704 31 C 8.912520 9.315654 10.705810 8.968472 7.718096 32 H 1.095536 2.816887 2.633987 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176289 2.632268 34 H 2.720487 1.090097 2.898702 4.205175 3.013693 35 H 2.156734 4.157000 3.525825 1.090357 2.726637 36 H 2.170214 4.240239 2.700905 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754798 3.745030 39 H 3.719519 3.919083 2.131040 3.554153 4.901277 40 H 5.164356 5.043935 3.425742 5.676792 6.473859 41 H 5.594654 5.741798 3.423487 5.334123 6.994421 42 H 4.941554 2.862909 3.749490 6.235375 5.514694 43 H 4.949762 5.344540 7.149272 5.826935 3.494837 44 H 6.458266 4.454276 4.801499 7.240116 7.034437 45 H 6.335095 6.865999 8.578377 6.859873 4.841224 46 H 4.560326 5.158807 6.151016 4.602015 3.712578 47 H 8.289515 8.732468 10.400800 8.605199 6.867507 48 H 7.044914 7.487010 8.529251 6.954235 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765459 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394179 4.197597 6.839867 4.125351 4.818396 22 C 6.637249 7.242010 1.368109 7.991663 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897036 7.742094 1.474970 9.246080 9.113568 25 C 4.527231 4.172326 7.361962 5.128012 4.806503 26 C 9.113392 9.103347 2.508848 10.476008 10.470331 27 C 8.079065 7.506732 2.481873 9.378413 8.881045 28 C 10.306373 10.094900 3.779219 11.661047 11.474075 29 C 9.400933 8.676630 3.761310 10.682300 10.038929 30 C 10.435754 9.905013 4.267205 11.755362 11.279630 31 C 11.788888 11.129909 5.705714 13.093348 12.493648 32 H 2.764005 3.827934 4.316423 3.978450 4.790750 33 H 4.121785 4.472365 3.626665 5.449165 5.724483 34 H 2.942637 4.214241 4.642619 4.232651 5.214968 35 H 4.577638 3.786331 4.055883 5.598635 4.952859 36 H 3.417965 2.943271 5.331438 4.193497 3.797785 37 H 4.595768 4.579257 4.296020 5.552209 5.533387 38 H 3.969429 2.874382 4.901457 5.023336 4.187873 39 H 3.352740 1.083720 6.544947 3.872409 2.150563 40 H 2.153782 3.871281 8.644051 1.082569 3.411827 41 H 3.837792 2.167775 8.870278 3.398654 1.083160 42 H 3.323678 4.700034 7.061367 3.989058 5.211902 43 H 7.551018 8.276483 2.211950 8.896360 9.535871 44 H 5.402227 4.693567 8.106443 5.875232 5.211922 45 H 9.239805 9.497025 2.735937 10.604693 10.837898 46 H 7.305305 6.537663 2.666694 8.560539 7.901800 47 H 11.245046 11.130000 4.657203 12.608248 12.507584 48 H 9.738724 8.759007 4.631821 10.965088 10.087387 21 22 23 24 25 21 C 0.000000 22 C 6.811428 0.000000 23 C 4.763878 8.815009 0.000000 24 C 7.894063 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228552 8.128317 0.000000 26 C 8.980053 3.028769 11.066722 1.400548 9.295037 27 C 8.047121 3.765221 9.704337 1.400289 7.931189 28 C 10.048110 4.410188 12.167558 2.421230 10.159148 29 C 9.221484 4.947473 10.938265 2.420435 8.923965 30 C 10.157298 5.207355 12.109946 2.792413 9.990648 31 C 11.415311 6.621862 13.386678 4.230940 11.103724 32 H 4.775950 4.234026 4.824279 5.696455 5.927209 33 H 3.249908 3.800401 6.104908 4.647090 3.886485 34 H 2.646204 4.410888 5.194183 5.927434 4.133392 35 H 6.317115 4.857265 5.723649 4.842784 6.503515 36 H 5.993564 5.800002 4.322673 6.365265 6.457592 37 H 6.880173 4.686021 5.939101 5.334328 7.534555 38 H 3.771903 5.611262 5.075617 5.596464 3.255612 39 H 4.695373 7.212749 3.374477 7.350514 4.263950 40 H 4.572094 8.505793 2.162048 9.972972 5.820628 41 H 5.659615 9.383927 2.139944 9.782500 5.328609 42 H 1.081186 6.830459 4.884126 8.231051 3.149097 43 H 7.528453 1.079716 9.783708 2.942531 8.467952 44 H 3.131976 8.537506 5.763337 8.743874 1.080287 45 H 9.133724 2.734608 11.312904 2.160692 9.671276 46 H 7.397613 4.023480 8.789973 2.144554 7.166145 47 H 10.926159 5.077211 13.163926 3.406425 11.098842 48 H 9.545806 5.889420 11.089663 3.405707 9.021127 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808798 6.143345 8.076551 7.522084 8.388423 33 H 5.755011 4.908981 6.846485 6.150347 7.016316 34 H 6.962504 6.385351 8.189876 7.704121 8.516569 35 H 6.162581 4.636094 7.099739 5.818019 6.952371 36 H 7.643265 6.328616 8.696064 7.561438 8.660599 37 H 6.466110 5.532107 7.557683 6.772065 7.691303 38 H 6.936977 5.226527 7.792169 6.311384 7.520279 39 H 8.741380 6.936260 9.624980 8.014164 9.302249 40 H 11.144677 10.212318 12.378202 11.543041 12.560924 41 H 11.163382 9.420728 12.093982 10.500050 11.792808 42 H 9.247386 8.547052 10.396120 9.777008 10.636674 43 H 2.923150 4.302704 4.254189 5.302113 5.282171 44 H 9.916555 8.402500 10.679046 9.285011 10.390033 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339888 3.341172 0.000000 34 H 9.893760 2.573867 1.783483 0.000000 35 H 8.200751 3.061796 4.238081 4.687722 0.000000 36 H 9.943494 2.509401 4.736681 4.532752 1.778523 37 H 9.003770 2.491901 4.900983 4.835081 1.775137 38 H 8.697804 4.037876 2.548375 3.499531 3.434276 39 H 10.458443 4.277040 4.511726 4.671531 3.439446 40 H 13.925407 4.518384 6.127527 4.698696 6.488571 41 H 12.943062 5.762683 6.580693 6.223679 5.501816 42 H 11.941992 4.683723 3.643004 2.539144 6.703833 43 H 6.625253 5.171888 4.617360 5.172890 5.919774 44 H 11.413919 6.866889 4.775143 5.184956 7.118383 45 H 4.588770 6.832755 5.972434 6.974372 6.619844 46 H 4.605526 5.574603 4.396609 5.879916 3.792258 47 H 2.671226 8.955810 7.747436 9.034517 8.115560 48 H 2.672554 8.056056 6.631165 8.241808 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791464 0.000000 39 H 3.052532 4.605684 2.415218 0.000000 40 H 5.022590 6.229385 5.996727 4.954909 0.000000 41 H 4.444066 6.216188 4.751086 2.506494 4.295010 42 H 6.219147 6.998042 4.581587 5.354663 4.198522 43 H 6.846021 5.664848 6.588544 8.267694 9.343621 44 H 7.141376 8.294930 3.774568 4.628946 6.596020 45 H 7.947533 6.666755 7.464441 9.247005 11.185441 46 H 5.504997 4.936336 4.299036 5.911054 9.446110 47 H 9.679202 8.465215 8.829130 10.685886 13.288396 48 H 7.813014 7.194265 6.398727 7.991263 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138602 0.000000 43 H 10.425421 7.478750 0.000000 44 H 5.536361 4.164859 9.324065 0.000000 45 H 11.601793 9.278514 2.277347 10.372117 0.000000 46 H 8.396552 7.964881 4.766850 7.606888 4.292404 47 H 13.148104 11.227523 4.714396 11.628692 2.464816 48 H 10.444500 10.192784 6.321589 9.266683 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957531241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2306 2042. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000011 -0.000002875 -0.000001615 2 9 -0.000000077 -0.000002284 -0.000001117 3 9 0.000000163 0.000001166 -0.000001368 4 8 0.000000084 0.000001313 0.000000463 5 7 0.000000071 -0.000000881 0.000002532 6 7 0.000000013 -0.000000221 -0.000001130 7 7 -0.000000359 0.000000265 0.000003187 8 7 -0.000000553 -0.000001440 0.000003724 9 7 0.000000112 0.000002605 0.000001471 10 6 -0.000000051 0.000000041 -0.000000292 11 6 0.000000125 -0.000000472 -0.000001671 12 6 -0.000000192 -0.000001265 0.000001020 13 6 0.000000077 0.000000318 -0.000000519 14 6 0.000000264 0.000001009 -0.000002768 15 6 -0.000000055 -0.000001090 -0.000001412 16 6 -0.000000004 -0.000000844 -0.000001020 17 6 0.000000150 0.000001789 -0.000000232 18 6 0.000000064 -0.000001048 -0.000000821 19 6 0.000000205 -0.000000599 -0.000001085 20 6 0.000000180 0.000002114 -0.000000637 21 6 -0.000000381 -0.000001917 0.000002765 22 6 -0.000000126 -0.000002587 -0.000001077 23 6 -0.000000016 0.000000871 -0.000001215 24 6 0.000000010 -0.000000267 -0.000000326 25 6 0.000000021 0.000000411 0.000004078 26 6 -0.000000029 -0.000001137 -0.000000311 27 6 0.000000081 0.000001267 0.000000213 28 6 0.000000138 -0.000000263 -0.000000131 29 6 0.000000205 0.000002017 0.000000726 30 6 0.000000104 0.000001208 0.000000644 31 6 -0.000000348 0.000001765 0.000001341 32 1 0.000000108 -0.000001302 -0.000002266 33 1 -0.000000163 -0.000001339 0.000001395 34 1 -0.000000103 -0.000002390 0.000000473 35 1 0.000000193 0.000001858 -0.000002227 36 1 0.000000255 0.000001444 -0.000002996 37 1 0.000000252 0.000000645 -0.000003849 38 1 -0.000000056 0.000001414 0.000001452 39 1 0.000000108 0.000002733 -0.000000014 40 1 -0.000000023 -0.000001536 -0.000001607 41 1 0.000000172 0.000003244 -0.000000537 42 1 -0.000000231 -0.000002969 0.000002199 43 1 -0.000000088 -0.000003502 -0.000001008 44 1 -0.000000232 0.000000980 0.000004940 45 1 -0.000000080 -0.000002260 -0.000000828 46 1 0.000000040 0.000001833 0.000000257 47 1 -0.000000104 -0.000000962 0.000000035 48 1 0.000000066 0.000003137 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001453 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 0.000000090 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= -2.18D-11 DEPred=-9.17D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.79594650D-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= 2.99135043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79972 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00002 -0.00002 3.02912 D9 0.01535 0.00000 0.00000 0.00001 0.00001 0.01535 D10 -1.02242 -0.00000 0.00000 -0.00002 -0.00002 -1.02244 D11 1.05205 -0.00000 0.00000 -0.00002 -0.00002 1.05204 D12 3.12376 -0.00000 0.00000 -0.00002 -0.00002 3.12375 D13 1.96215 -0.00000 0.00000 -0.00005 -0.00005 1.96210 D14 -2.24656 -0.00000 0.00000 -0.00005 -0.00005 -2.24661 D15 -0.17484 -0.00000 0.00000 -0.00005 -0.00005 -0.17489 D16 -0.02135 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12525 D18 -3.01894 0.00000 0.00000 0.00003 0.00003 -3.01891 D19 0.12766 0.00000 0.00000 0.00003 0.00003 0.12770 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13219 D102 0.02411 -0.00000 0.00000 0.00001 0.00001 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00001 0.00001 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00001 -0.00001 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.246841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575265 2.611122 2 9 0 -3.549022 -0.892828 1.752684 3 9 0 -6.948395 -0.977034 -1.461346 4 8 0 -0.786717 0.285434 -1.240518 5 7 0 -2.176581 2.001766 0.771962 6 7 0 1.562168 -1.048761 0.241949 7 7 0 -1.970190 2.735670 -0.340493 8 7 0 -3.793276 3.474995 0.761682 9 7 0 8.674539 0.822533 -1.718263 10 6 0 -1.503632 -0.190085 -0.129138 11 6 0 -0.871355 -1.552356 0.278040 12 6 0 -1.367123 0.826954 1.029350 13 6 0 -2.977645 -0.400922 -0.488532 14 6 0 -0.777683 -2.496307 -0.923289 15 6 0 0.491063 -1.368087 0.895016 16 6 0 -3.933644 -0.747349 0.463655 17 6 0 -3.427247 -0.257159 -1.801620 18 6 0 2.658348 -0.942785 1.073577 19 6 0 -5.271761 -0.946250 0.173237 20 6 0 -4.761795 -0.448901 -2.146734 21 6 0 -3.273833 2.445868 1.406108 22 6 0 2.401171 -1.189152 2.394518 23 6 0 -5.660462 -0.789924 -1.148823 24 6 0 3.961482 -0.574992 0.488680 25 6 0 -2.963041 3.608047 -0.300688 26 6 0 5.147302 -0.667927 1.228091 27 6 0 4.015774 -0.122109 -0.835238 28 6 0 6.361374 -0.307453 0.665595 29 6 0 5.226181 0.239287 -1.407630 30 6 0 6.402986 0.149083 -0.656894 31 6 0 7.661387 0.522224 -1.245582 32 1 0 -1.530173 -1.985187 1.038839 33 1 0 -0.318862 1.128061 1.100299 34 1 0 -1.690841 0.404721 1.980789 35 1 0 -0.106673 -2.071765 -1.670543 36 1 0 -1.762970 -2.646165 -1.370727 37 1 0 -0.385892 -3.465410 -0.607104 38 1 0 -1.007175 1.226951 -1.351367 39 1 0 -2.700776 0.003013 -2.562541 40 1 0 -5.980667 -1.210166 0.947678 41 1 0 -5.109319 -0.338282 -3.166648 42 1 0 -3.641042 1.995437 2.317827 43 1 0 3.078631 -1.157020 3.234638 44 1 0 -3.084650 4.365028 -1.061748 45 1 0 5.127636 -1.037467 2.247881 46 1 0 3.095196 -0.057258 -1.403570 47 1 0 7.278751 -0.382254 1.238558 48 1 0 5.267619 0.592363 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723054 4.678975 0.000000 4 O 4.542645 4.240034 6.293557 0.000000 5 N 4.969737 3.350236 6.052365 2.987907 0.000000 6 N 2.561670 5.332064 8.679634 3.081404 4.854367 7 N 5.886807 4.476616 6.310547 2.866061 1.348617 8 N 7.035494 4.485489 5.892129 4.818869 2.187284 9 N 9.349404 12.822067 15.728335 9.488524 11.195474 10 C 3.804280 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127212 6.347194 2.385509 3.818292 12 C 3.566913 2.870809 6.372483 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829039 14 C 3.956149 4.172804 6.377726 2.799785 5.006341 15 C 1.746748 4.157373 7.813507 2.987868 4.299695 16 C 5.211788 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244608 9.935618 4.328052 5.669029 19 C 6.519926 2.337805 2.341775 4.861211 4.316180 20 C 7.362227 4.107718 2.351574 4.142671 4.605202 21 C 5.809642 3.367897 5.782816 4.225854 1.342881 22 C 1.716806 5.992042 10.115684 5.054752 5.811235 23 C 7.466657 3.589918 1.338451 4.991813 4.860080 24 C 3.983416 7.622756 11.090070 5.125998 6.663014 25 C 7.005418 4.981725 6.184913 4.081596 2.085483 26 C 4.705203 8.715035 12.394939 6.497347 7.808622 27 C 4.970296 8.032278 11.015258 4.836762 6.740861 28 C 6.079880 9.987010 13.495264 7.421589 8.845365 29 C 6.288639 9.395396 12.235303 6.015397 7.915671 30 C 6.759822 10.292430 13.422916 7.214641 8.892865 31 C 8.194241 11.690392 14.688093 8.451424 10.151116 32 H 2.793713 2.403867 6.051812 3.302107 4.047821 33 H 3.273668 3.865686 7.412432 2.531468 2.079010 34 H 3.199761 2.277828 6.434238 3.347908 2.061010 35 H 4.393192 4.995813 6.931909 2.490737 5.181120 36 H 4.824829 4.002483 5.448196 3.092620 5.134730 37 H 3.899069 4.710857 7.070233 3.825011 5.915945 38 H 5.158958 4.537574 6.337802 0.973316 2.544872 39 H 6.411974 4.488120 4.496153 2.343315 3.922844 40 H 6.935444 2.581014 2.606577 5.831135 4.981812 41 H 8.315992 5.190556 2.588100 4.773247 5.439616 42 H 5.661339 2.944474 5.835779 4.871663 2.129410 43 H 2.453882 6.796453 11.073658 6.086757 6.607568 44 H 7.963893 5.981782 6.604985 4.685674 3.126034 45 H 4.432967 8.691982 12.632994 6.992751 8.047786 46 H 4.894650 7.403090 10.085784 3.900419 6.063345 47 H 6.784592 10.851990 14.493272 8.464242 9.762406 48 H 7.113972 9.871686 12.354598 6.178084 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029600 2.255001 0.000000 9 N 7.611176 10.902688 12.985842 0.000000 10 C 3.205334 2.970250 4.412350 10.351130 0.000000 11 C 2.485346 4.469584 5.834876 10.037401 1.556069 12 C 3.566378 2.425563 3.601387 10.410782 1.547610 13 C 4.643619 3.297740 4.153435 11.780597 1.531773 14 C 2.987987 5.397713 6.898505 10.049437 2.544865 15 C 1.294501 4.942172 6.467517 8.865514 2.532861 16 C 5.508535 4.078385 4.235175 12.891532 2.562598 17 C 5.449502 3.635235 4.542408 12.150140 2.549900 18 C 1.380016 6.078979 7.825440 6.863329 4.397176 19 C 6.835044 4.972004 4.698892 14.184698 3.855128 20 C 6.786616 4.604026 4.979344 13.503156 3.841003 21 C 6.079030 2.198654 1.320684 12.456344 3.526874 22 C 2.314560 6.480224 7.924114 7.766402 4.755467 23 C 7.359866 5.167332 5.032489 14.436639 4.321898 24 C 2.458056 6.843446 8.752896 5.388560 5.513377 25 C 6.515968 1.322263 1.354852 12.049975 4.072482 26 C 3.737739 8.043856 9.864850 4.831550 6.804802 27 C 2.835348 6.651574 8.744745 4.834891 5.564804 28 C 4.874565 8.926800 10.836653 3.508616 7.905927 29 C 4.219617 7.691455 9.824781 3.511103 6.863621 30 C 5.067176 8.769300 10.818401 2.596149 7.931467 31 C 6.471570 9.924002 11.998219 1.157623 9.260206 32 H 3.327837 4.937880 5.917097 10.937141 2.141791 33 H 3.002266 2.717934 4.206460 9.429683 2.157012 34 H 3.964624 3.301471 3.915742 11.013567 2.200144 35 H 2.736639 5.324769 7.090367 9.246022 2.805021 36 H 4.026036 5.483472 6.792489 11.004283 2.764259 37 H 3.218077 6.405816 7.851946 10.085264 3.493645 38 H 3.784052 2.055601 4.157046 9.697101 1.936053 39 H 5.209999 3.597036 4.929368 11.436005 2.718803 40 H 7.577497 5.771735 5.173973 15.033768 4.716348 41 H 7.525428 5.224027 5.630704 13.908273 4.716928 42 H 6.375721 3.225888 2.152638 13.013043 3.915695 43 H 3.356720 7.309254 8.648362 7.730721 5.766029 44 H 7.252701 2.101675 2.149234 12.298733 4.911052 45 H 4.091021 8.444843 10.107115 5.636526 7.095209 46 H 2.457842 5.881217 8.038418 5.657043 4.773996 47 H 5.840957 9.887252 11.734375 3.484613 8.890319 48 H 4.855248 7.832872 10.030390 3.488474 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171767 3.063572 1.393057 3.865561 4.488811 17 C 3.540495 3.665215 1.395353 3.578469 4.884583 18 C 3.669231 4.397538 5.873518 4.266990 2.215827 19 C 4.443188 4.373029 2.449141 4.878708 5.823148 20 C 4.715153 4.820696 2.436212 4.643473 6.139190 21 C 4.798982 2.529501 3.432434 6.006825 5.383484 22 C 3.914182 4.486469 6.153450 4.777196 2.434962 23 C 5.054976 5.078533 2.790128 5.177271 6.507903 24 C 4.935173 5.536407 7.009759 5.305166 3.583005 25 C 5.598199 3.471374 4.013395 6.513567 6.174338 26 C 6.157032 6.686696 8.308601 6.563296 4.720353 27 C 5.212392 5.775205 7.007557 5.349934 4.119446 28 C 7.349309 7.819773 9.410526 7.634249 5.969768 29 C 6.575060 7.053785 8.279938 6.615470 5.505195 30 C 7.528947 7.979820 9.398249 7.657092 6.297704 31 C 8.912519 9.315695 10.705808 8.968462 7.718095 32 H 1.095536 2.816879 2.633995 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176298 2.632276 34 H 2.720489 1.090097 2.898702 4.205174 3.013711 35 H 2.156734 4.157009 3.525811 1.090357 2.726636 36 H 2.170214 4.240237 2.700892 1.092451 3.442054 37 H 2.163084 4.697359 4.015262 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754806 3.745020 39 H 3.719523 3.919080 2.131040 3.554157 4.901270 40 H 5.164356 5.043938 3.425743 5.676770 6.473870 41 H 5.594657 5.741795 3.423487 5.334117 6.994418 42 H 4.941531 2.862907 3.749438 6.235336 5.514705 43 H 4.949763 5.344546 7.149277 5.826937 3.494838 44 H 6.458261 4.454275 4.801490 7.240109 7.034434 45 H 6.335084 6.866060 8.578387 6.859834 4.841216 46 H 4.560335 5.158800 6.150999 4.602045 3.712584 47 H 8.289509 8.732530 10.400809 8.605168 6.867503 48 H 7.044921 7.487021 8.529238 6.954253 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765449 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103878 2.426868 0.000000 21 C 3.394142 4.197548 6.839906 4.125306 4.818340 22 C 6.637267 7.242005 1.368108 7.991682 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897048 7.742080 1.474970 9.246087 9.113554 25 C 4.527225 4.172302 7.361976 5.128003 4.806478 26 C 9.113411 9.103338 2.508847 10.476023 10.470321 27 C 8.079066 7.506710 2.481873 9.378409 8.881021 28 C 10.306390 10.094888 3.779219 11.661059 11.474061 29 C 9.400934 8.676607 3.761310 10.682295 10.038902 30 C 10.435763 9.904994 4.267204 11.755365 11.279608 31 C 11.788896 11.129889 5.705713 13.093349 12.493623 32 H 2.764011 3.827947 4.316423 3.978460 4.790765 33 H 4.121787 4.472362 3.626693 5.449166 5.724481 34 H 2.942640 4.214239 4.642655 4.232654 5.214967 35 H 4.577618 3.786316 4.055876 5.598611 4.952839 36 H 3.417936 2.943269 5.331432 4.193465 3.797777 37 H 4.595752 4.579256 4.296012 5.552191 5.533382 38 H 3.969431 2.874379 4.901446 5.023337 4.187870 39 H 3.352740 1.083720 6.544929 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870264 3.398654 1.083160 42 H 3.323619 4.699973 7.061418 3.988989 5.211831 43 H 7.551039 8.276478 2.211949 8.896384 9.535873 44 H 5.402225 4.693548 8.106450 5.875229 5.211902 45 H 9.239829 9.497019 2.735935 10.604713 10.837892 46 H 7.305296 6.537634 2.666693 8.560525 7.901771 47 H 11.245069 11.129992 4.657203 12.608265 12.507573 48 H 9.738719 8.758978 4.631820 10.965077 10.087355 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763824 8.815020 0.000000 24 C 7.894115 2.538500 9.762655 0.000000 25 C 2.088158 7.684532 5.228534 8.128342 0.000000 26 C 8.980141 3.028772 11.066723 1.400548 9.295095 27 C 8.047143 3.765216 9.704322 1.400289 7.931184 28 C 10.048201 4.410189 12.167556 2.421230 10.159210 29 C 9.221516 4.947468 10.938248 2.420434 8.923970 30 C 10.157363 5.207352 12.109935 2.792412 9.990685 31 C 11.415380 6.621858 13.386664 4.230939 11.103766 32 H 4.775928 4.234029 4.824293 5.696455 5.927201 33 H 3.249920 3.800403 6.104908 4.647130 3.886486 34 H 2.646206 4.410914 5.194184 5.927477 4.133393 35 H 6.317095 4.857263 5.723625 4.842774 6.503508 36 H 5.993523 5.800002 4.322651 6.365258 6.457579 37 H 6.880148 4.686023 5.939089 5.334316 7.534547 38 H 3.771890 5.611241 5.075617 5.596457 3.255604 39 H 4.695328 7.212735 3.374476 7.350491 4.263923 40 H 4.572055 8.505821 2.162047 9.972986 5.820624 41 H 5.659558 9.383923 2.139944 9.782479 5.328578 42 H 1.081186 6.830507 4.884051 8.231116 3.149098 43 H 7.528487 1.079716 9.783723 2.942528 8.467951 44 H 3.131976 8.537501 5.763326 8.743890 1.080287 45 H 9.133832 2.734616 11.312910 2.160692 9.671353 46 H 7.397598 4.023472 8.789951 2.144554 7.166104 47 H 10.926270 5.077215 13.163928 3.406425 11.098923 48 H 9.545818 5.889414 11.089640 3.405707 9.021111 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724787 2.455809 2.456937 1.438527 32 H 6.808793 6.143350 8.076547 7.522088 8.388422 33 H 5.755073 4.909002 6.846548 6.150377 7.016365 34 H 6.962566 6.385375 8.189938 7.704151 8.516617 35 H 6.162555 4.636104 7.099716 5.818025 6.952360 36 H 7.643241 6.328625 8.696042 7.561444 8.660590 37 H 6.466072 5.532122 7.557648 6.772074 7.691288 38 H 6.936985 5.226507 7.792178 6.311369 7.520278 39 H 8.741360 6.936229 9.624957 8.014131 9.302221 40 H 11.144700 10.212321 12.378224 11.543042 12.560934 41 H 11.163363 9.420697 12.093958 10.500014 11.792776 42 H 9.247488 8.547085 10.396225 9.777052 10.636752 43 H 2.923157 4.302694 4.254192 5.302103 5.282165 44 H 9.916604 8.402484 10.679099 9.285004 10.390060 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339939 3.341162 0.000000 34 H 9.893809 2.573857 1.783483 0.000000 35 H 8.200740 3.061796 4.238098 4.687728 0.000000 36 H 9.943483 2.509401 4.736686 4.532744 1.778523 37 H 9.003754 2.491901 4.900990 4.835080 1.775137 38 H 8.697805 4.037876 2.548375 3.499532 3.434284 39 H 10.458412 4.277053 4.511723 4.671530 3.439438 40 H 13.925416 4.518392 6.127530 4.698700 6.488547 41 H 12.943025 5.762700 6.580689 6.223677 5.501797 42 H 11.942075 4.683690 3.643020 2.539145 6.703805 43 H 6.625246 5.171892 4.617354 5.172913 5.919774 44 H 11.413950 6.866884 4.775142 5.184957 7.118377 45 H 4.588771 6.832743 5.972504 6.974444 6.619805 46 H 4.605526 5.574612 4.396605 5.879920 3.792292 47 H 2.671225 8.955803 7.747509 9.034590 8.115528 48 H 2.672553 8.056064 6.631183 8.241827 6.046515 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791469 0.000000 39 H 3.052547 4.605690 2.415213 0.000000 40 H 5.022555 6.229365 5.996729 4.954909 0.000000 41 H 4.444065 6.216186 4.751082 2.506493 4.295010 42 H 6.219088 6.998006 4.581572 5.354610 4.198457 43 H 6.846024 5.664854 6.588518 8.267678 9.343655 44 H 7.141368 8.294924 3.774560 4.628922 6.596020 45 H 7.947496 6.666697 7.464455 9.246988 11.185471 46 H 5.505024 4.936378 4.298996 5.911018 9.446102 47 H 9.679172 8.465168 8.829146 10.685866 13.288424 48 H 7.813031 7.194289 6.398705 7.991226 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138530 0.000000 43 H 10.425417 7.478806 0.000000 44 H 5.536335 4.164860 9.324054 0.000000 45 H 11.601778 9.278638 2.277368 10.372186 0.000000 46 H 8.396516 7.964876 4.766836 7.606836 4.292403 47 H 13.148081 11.227650 4.714404 11.628765 2.464819 48 H 10.444458 10.192808 6.321577 9.266654 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961581138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 0.000001 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000116 -0.000003011 -0.000001651 2 9 -0.000000011 -0.000002269 -0.000001011 3 9 0.000000088 0.000001144 -0.000001399 4 8 -0.000000052 0.000001350 0.000000392 5 7 -0.000000632 -0.000001207 0.000001965 6 7 -0.000000001 -0.000000197 -0.000000750 7 7 0.000000098 0.000000250 0.000003139 8 7 -0.000000013 -0.000000934 0.000004109 9 7 -0.000000084 0.000002421 0.000001615 10 6 0.000000140 -0.000000011 -0.000000081 11 6 0.000000059 -0.000000282 -0.000001767 12 6 0.000000021 -0.000001333 0.000000905 13 6 -0.000000031 0.000000334 -0.000000390 14 6 0.000000159 0.000000940 -0.000002777 15 6 0.000000224 -0.000000876 -0.000001518 16 6 0.000000161 -0.000000817 -0.000000884 17 6 0.000000010 0.000001845 -0.000000556 18 6 -0.000000009 -0.000001063 -0.000000772 19 6 -0.000000255 -0.000000600 -0.000001524 20 6 0.000000113 0.000002092 -0.000000680 21 6 -0.000000117 -0.000001776 0.000002731 22 6 0.000000015 -0.000002608 -0.000001145 23 6 0.000000300 0.000000921 -0.000000852 24 6 0.000000020 -0.000000371 -0.000000280 25 6 -0.000000477 -0.000000262 0.000004102 26 6 -0.000000015 -0.000000970 -0.000000438 27 6 0.000000003 0.000001195 0.000000166 28 6 -0.000000266 -0.000000448 0.000000296 29 6 -0.000000027 0.000001915 0.000000686 30 6 0.000000005 0.000001122 0.000000601 31 6 0.000000351 0.000002256 0.000000929 32 1 0.000000007 -0.000001354 -0.000002170 33 1 -0.000000114 -0.000001231 0.000001415 34 1 -0.000000224 -0.000002463 0.000000576 35 1 0.000000268 0.000001916 -0.000002283 36 1 0.000000251 0.000001383 -0.000003002 37 1 0.000000301 0.000000663 -0.000003892 38 1 0.000000044 0.000001511 0.000001527 39 1 0.000000152 0.000002712 -0.000000015 40 1 0.000000102 -0.000001529 -0.000001538 41 1 0.000000216 0.000003244 -0.000000519 42 1 -0.000000361 -0.000002912 0.000002192 43 1 -0.000000121 -0.000003504 -0.000001064 44 1 -0.000000309 0.000000992 0.000004979 45 1 -0.000000029 -0.000002211 -0.000000739 46 1 0.000000083 0.000001808 0.000000203 47 1 0.000000003 -0.000000926 0.000000143 48 1 0.000000072 0.000003149 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001452 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 0.000000070 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= 1.23D-11 DEPred=-6.25D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.52899712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135049D-03 Quartic linear search produced a step of -0.62780. Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.471452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575301 2.611106 2 9 0 -3.549013 -0.892824 1.752686 3 9 0 -6.948408 -0.977033 -1.461320 4 8 0 -0.786726 0.285427 -1.240537 5 7 0 -2.176570 2.001763 0.771952 6 7 0 1.562164 -1.048759 0.241943 7 7 0 -1.970190 2.735661 -0.340508 8 7 0 -3.793236 3.475023 0.761707 9 7 0 8.674538 0.822554 -1.718242 10 6 0 -1.503634 -0.190090 -0.129152 11 6 0 -0.871358 -1.552363 0.278023 12 6 0 -1.367114 0.826947 1.029335 13 6 0 -2.977650 -0.400925 -0.488535 14 6 0 -0.777683 -2.496309 -0.923310 15 6 0 0.491058 -1.368098 0.895003 16 6 0 -3.933644 -0.747347 0.463659 17 6 0 -3.427260 -0.257165 -1.801621 18 6 0 2.658342 -0.942793 1.073574 19 6 0 -5.271763 -0.946246 0.173252 20 6 0 -4.761811 -0.448906 -2.146725 21 6 0 -3.273797 2.445888 1.406123 22 6 0 2.401164 -1.189181 2.394511 23 6 0 -5.660472 -0.789924 -1.148807 24 6 0 3.961477 -0.574991 0.488683 25 6 0 -2.963024 3.608057 -0.300683 26 6 0 5.147291 -0.667889 1.228110 27 6 0 4.015777 -0.122138 -0.835245 28 6 0 6.361363 -0.307409 0.665618 29 6 0 5.226184 0.239263 -1.407631 30 6 0 6.402983 0.149096 -0.656882 31 6 0 7.661385 0.522243 -1.245565 32 1 0 -1.530177 -1.985197 1.038818 33 1 0 -0.318853 1.128052 1.100279 34 1 0 -1.690829 0.404715 1.980776 35 1 0 -0.106672 -2.071764 -1.670561 36 1 0 -1.762970 -2.646165 -1.370750 37 1 0 -0.385893 -3.465414 -0.607128 38 1 0 -1.007181 1.226945 -1.351383 39 1 0 -2.700794 0.003003 -2.562547 40 1 0 -5.980663 -1.210159 0.947698 41 1 0 -5.109342 -0.338289 -3.166637 42 1 0 -3.640994 1.995466 2.317852 43 1 0 3.078622 -1.157065 3.234633 44 1 0 -3.084637 4.365038 -1.061742 45 1 0 5.127620 -1.037401 2.247910 46 1 0 3.095203 -0.057313 -1.403588 47 1 0 7.278734 -0.382182 1.238593 48 1 0 5.267627 0.592316 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542660 4.240034 6.293558 0.000000 5 N 4.969748 3.350234 6.052368 2.987907 0.000000 6 N 2.561670 5.332054 8.679637 3.081410 4.854352 7 N 5.886823 4.476611 6.310544 2.866058 1.348616 8 N 7.035499 4.485507 5.892179 4.818880 2.187283 9 N 9.349406 12.822054 15.728348 9.488531 11.195452 10 C 3.804287 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347192 2.385509 3.818292 12 C 3.566924 2.870807 6.372483 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172815 6.377734 2.799780 5.006340 15 C 1.746747 4.157365 7.813504 2.987877 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244594 9.935618 4.328063 5.669018 19 C 6.519914 2.337805 2.341775 4.861211 4.316181 20 C 7.362223 4.107718 2.351574 4.142671 4.605206 21 C 5.809645 3.367915 5.782853 4.225864 1.342880 22 C 1.716806 5.992026 10.115677 5.054768 5.811237 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622742 11.090074 5.126008 6.662997 25 C 7.005431 4.981730 6.184934 4.081601 2.085482 26 C 4.705203 8.715015 12.394939 6.497352 7.808589 27 C 4.970298 8.032272 11.015269 4.836776 6.740860 28 C 6.079881 9.986990 13.495268 7.421594 8.845331 29 C 6.288641 9.395388 12.235316 6.015409 7.915666 30 C 6.759824 10.292417 13.422925 7.214649 8.892844 31 C 8.194243 11.690378 14.688104 8.451431 10.151094 32 H 2.793710 2.403869 6.051802 3.302107 4.047825 33 H 3.273686 3.865684 7.412434 2.531470 2.079010 34 H 3.199766 2.277823 6.434235 3.347908 2.061010 35 H 4.393189 4.995822 6.931924 2.490732 5.181117 36 H 4.824824 4.002501 5.448208 3.092610 5.134732 37 H 3.899058 4.710868 7.070239 3.825007 5.915945 38 H 5.158974 4.537573 6.337805 0.973316 2.544870 39 H 6.411979 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981812 41 H 8.315989 5.190556 2.588100 4.773247 5.439621 42 H 5.661337 2.944502 5.835827 4.871675 2.129410 43 H 2.453881 6.796436 11.073650 6.086776 6.607574 44 H 7.963908 5.981785 6.605006 4.685679 3.126034 45 H 4.432967 8.691957 12.632992 6.992755 8.047743 46 H 4.894653 7.403091 10.085799 3.900440 6.063362 47 H 6.784592 10.851966 14.493273 8.464245 9.762363 48 H 7.113975 9.871683 12.354615 6.178097 8.226039 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611176 10.902677 12.985804 0.000000 10 C 3.205331 2.970247 4.412364 10.351127 0.000000 11 C 2.485347 4.469581 5.834889 10.037401 1.556069 12 C 3.566362 2.425563 3.601388 10.410762 1.547609 13 C 4.643619 3.297736 4.153464 11.780601 1.531774 14 C 2.987993 5.397707 6.898525 10.049440 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508531 4.078379 4.235204 12.891529 2.562598 17 C 5.449508 3.635232 4.542446 12.150155 2.549900 18 C 1.380016 6.078977 7.825421 6.863330 4.397176 19 C 6.835041 4.971999 4.698930 14.184700 3.855129 20 C 6.786621 4.604024 4.979391 13.503173 3.841003 21 C 6.079013 2.198654 1.320684 12.456307 3.526887 22 C 2.314560 6.480235 7.924105 7.766404 4.755471 23 C 7.359868 5.167328 5.032535 14.436650 4.321898 24 C 2.458056 6.843439 8.752870 5.388561 5.513376 25 C 6.515958 1.322263 1.354851 12.049952 4.072489 26 C 3.737742 8.043832 9.864799 4.831550 6.804796 27 C 2.835344 6.651584 8.744741 4.834892 5.564807 28 C 4.874567 8.926776 10.836600 3.508616 7.905921 29 C 4.219614 7.691460 9.824770 3.511104 6.863622 30 C 5.067175 8.769289 10.818367 2.596150 7.931465 31 C 6.471569 9.923990 11.998182 1.157623 9.260203 32 H 3.327837 4.937879 5.917113 10.937141 2.141790 33 H 3.002244 2.717938 4.206452 9.429659 2.157013 34 H 3.964605 3.301471 3.915741 11.013544 2.200143 35 H 2.736645 5.324761 7.090383 9.246026 2.805021 36 H 4.026041 5.483465 6.792518 11.004286 2.764259 37 H 3.218085 6.405811 7.851965 10.085268 3.493645 38 H 3.784053 2.055597 4.157055 9.697103 1.936053 39 H 5.210008 3.597034 4.929403 11.436026 2.718803 40 H 7.577492 5.771730 5.174008 15.033764 4.716348 41 H 7.525436 5.224026 5.630752 13.908298 4.716928 42 H 6.375702 3.225888 2.152638 13.012998 3.915711 43 H 3.356720 7.309272 8.648354 7.730726 5.766035 44 H 7.252693 2.101676 2.149233 12.298715 4.911057 45 H 4.091028 8.444810 10.107049 5.636525 7.095202 46 H 2.457834 5.881246 8.038439 5.657044 4.774005 47 H 5.840959 9.887219 11.734307 3.484613 8.890310 48 H 4.855243 7.832888 10.030394 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488806 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715150 4.820697 2.436212 4.643477 6.139191 21 C 4.798993 2.529501 3.432460 6.006842 5.383481 22 C 3.914182 4.486469 6.153449 4.777194 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507900 24 C 4.935173 5.536391 7.009760 5.305170 3.583005 25 C 5.598205 3.471375 4.013408 6.513575 6.174339 26 C 6.157036 6.686667 8.308598 6.563310 4.720355 27 C 5.212388 5.775200 7.007563 5.349925 4.119443 28 C 7.349312 7.819745 9.410524 7.634261 5.969770 29 C 6.575057 7.053776 8.279944 6.615463 5.505193 30 C 7.528947 7.979801 9.398252 7.657096 6.297704 31 C 8.912519 9.315675 10.705811 8.968465 7.718095 32 H 1.095536 2.816884 2.633989 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632272 34 H 2.720488 1.090097 2.898700 4.205174 3.013702 35 H 2.156734 4.157004 3.525820 1.090357 2.726636 36 H 2.170214 4.240238 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697631 3.754801 3.745026 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164355 5.043937 3.425743 5.676782 6.473863 41 H 5.594655 5.741796 3.423487 5.334120 6.994420 42 H 4.941546 2.862908 3.749470 6.235361 5.514700 43 H 4.949763 5.344550 7.149277 5.826933 3.494838 44 H 6.458266 4.454276 4.801501 7.240116 7.034436 45 H 6.335091 6.866025 8.578382 6.859858 4.841222 46 H 4.560328 5.158809 6.151011 4.602023 3.712580 47 H 8.289513 8.732496 10.400805 8.605185 6.867505 48 H 7.044916 7.487020 8.529247 6.954238 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394170 4.197579 6.839885 4.125339 4.818376 22 C 6.637258 7.242010 1.368109 7.991672 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742090 1.474970 9.246083 9.113563 25 C 4.527236 4.172322 7.361969 5.128018 4.806501 26 C 9.113400 9.103345 2.508848 10.476015 10.470328 27 C 8.079067 7.506725 2.481873 9.378412 8.881036 28 C 10.306381 10.094896 3.779220 11.661053 11.474070 29 C 9.400935 8.676622 3.761310 10.682299 10.038919 30 C 10.435759 9.905007 4.267204 11.755364 11.279622 31 C 11.788892 11.129902 5.705714 13.093350 12.493639 32 H 2.764006 3.827938 4.316423 3.978453 4.790755 33 H 4.121786 4.472365 3.626679 5.449166 5.724483 34 H 2.942636 4.214238 4.642638 4.232650 5.214965 35 H 4.577629 3.786325 4.055879 5.598625 4.952850 36 H 3.417952 2.943270 5.331435 4.193483 3.797781 37 H 4.595760 4.579256 4.296015 5.552200 5.533384 38 H 3.969431 2.874383 4.901454 5.023338 4.187874 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323657 4.700009 7.061391 3.989034 5.211874 43 H 7.551029 8.276484 2.211950 8.896372 9.535874 44 H 5.402234 4.693567 8.106446 5.875242 5.211924 45 H 9.239815 9.497023 2.735936 10.604701 10.837896 46 H 7.305303 6.537653 2.666694 8.560534 7.901789 47 H 11.245056 11.129998 4.657203 12.608255 12.507580 48 H 9.738724 8.758996 4.631820 10.965085 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763861 8.815014 0.000000 24 C 7.894086 2.538501 9.762658 0.000000 25 C 2.088158 7.684535 5.228554 8.128328 0.000000 26 C 8.980090 3.028771 11.066723 1.400548 9.295059 27 C 8.047134 3.765220 9.704332 1.400289 7.931190 28 C 10.048149 4.410189 12.167558 2.421230 10.159173 29 C 9.221501 4.947472 10.938259 2.420435 8.923970 30 C 10.157328 5.207354 12.109942 2.792413 9.990664 31 C 11.415343 6.621861 13.386673 4.230940 11.103743 32 H 4.775944 4.234027 4.824284 5.696455 5.927208 33 H 3.249912 3.800407 6.104909 4.647110 3.886485 34 H 2.646205 4.410906 5.194181 5.927456 4.133392 35 H 6.317108 4.857263 5.723639 4.842778 6.503513 36 H 5.993550 5.800000 4.322663 6.365261 6.457590 37 H 6.880165 4.686017 5.939095 5.334320 7.534554 38 H 3.771897 5.611257 5.075619 5.596462 3.255608 39 H 4.695356 7.212746 3.374476 7.350506 4.263942 40 H 4.572085 8.505806 2.162048 9.972978 5.820636 41 H 5.659594 9.383927 2.139944 9.782492 5.328604 42 H 1.081186 6.830486 4.884098 8.231081 3.149098 43 H 7.528476 1.079716 9.783716 2.942530 8.467959 44 H 3.131976 8.537508 5.763344 8.743880 1.080287 45 H 9.133768 2.734610 11.312907 2.160692 9.671304 46 H 7.397612 4.023477 8.789965 2.144554 7.166133 47 H 10.926205 5.077213 13.163928 3.406425 11.098874 48 H 9.545816 5.889418 11.089655 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143346 8.076549 7.522085 8.388423 33 H 5.755038 4.908996 6.846514 6.150365 7.016341 34 H 6.962533 6.385366 8.189906 7.704139 8.516594 35 H 6.162571 4.636095 7.099729 5.818018 6.952364 36 H 7.643255 6.328617 8.696054 7.561437 8.660593 37 H 6.466093 5.532109 7.557667 6.772064 7.691293 38 H 6.936981 5.226522 7.792174 6.311381 7.520281 39 H 8.741373 6.936249 9.624972 8.014152 9.302239 40 H 11.144687 10.212320 12.378212 11.543042 12.560929 41 H 11.163375 9.420717 12.093973 10.500037 11.792796 42 H 9.247430 8.547070 10.396166 9.777031 10.636710 43 H 2.923152 4.302701 4.254191 5.302110 5.282170 44 H 9.916572 8.402495 10.679066 9.285010 10.390044 45 H 1.084859 3.402903 2.135101 3.873315 3.387054 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339914 3.341167 0.000000 34 H 9.893785 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238089 4.687725 0.000000 36 H 9.943487 2.509401 4.736684 4.532748 1.778523 37 H 9.003759 2.491901 4.900985 4.835081 1.775137 38 H 8.697807 4.037876 2.548376 3.499531 3.434279 39 H 10.458432 4.277045 4.511726 4.671529 3.439443 40 H 13.925411 4.518386 6.127529 4.698696 6.488560 41 H 12.943048 5.762689 6.580693 6.223676 5.501808 42 H 11.942031 4.683712 3.643010 2.539144 6.703823 43 H 6.625251 5.171889 4.617365 5.172909 5.919772 44 H 11.413932 6.866890 4.775142 5.184956 7.118382 45 H 4.588770 6.832751 5.972463 6.974404 6.619829 46 H 4.605526 5.574606 4.396614 5.879923 3.792267 47 H 2.671225 8.955808 7.747468 9.034551 8.115546 48 H 2.672553 8.056058 6.631179 8.241822 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791466 0.000000 39 H 3.052538 4.605686 2.415217 0.000000 40 H 5.022574 6.229375 5.996730 4.954909 0.000000 41 H 4.444065 6.216186 4.751087 2.506493 4.295010 42 H 6.219124 6.998029 4.581581 5.354641 4.198501 43 H 6.846020 5.664845 6.588538 8.267690 9.343636 44 H 7.141376 8.294930 3.774565 4.628941 6.596032 45 H 7.947519 6.666732 7.464447 9.247000 11.185453 46 H 5.505005 4.936347 4.299024 5.911041 9.446108 47 H 9.679189 8.465194 8.829137 10.685879 13.288408 48 H 7.813017 7.194268 6.398722 7.991250 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138573 0.000000 43 H 10.425421 7.478783 0.000000 44 H 5.536361 4.164860 9.324067 0.000000 45 H 11.601788 9.278566 2.277353 10.372141 0.000000 46 H 8.396538 7.964884 4.766846 7.606871 4.292403 47 H 13.148095 11.227577 4.714399 11.628719 2.464817 48 H 10.444484 10.192800 6.321586 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954170648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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 0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000036 -0.000002898 -0.000001674 2 9 -0.000000056 -0.000002282 -0.000001108 3 9 0.000000096 0.000001160 -0.000001382 4 8 0.000000051 0.000001355 0.000000449 5 7 -0.000000079 -0.000000996 0.000002394 6 7 0.000000183 -0.000000351 -0.000001000 7 7 -0.000000047 0.000000261 0.000003309 8 7 -0.000000312 -0.000001161 0.000003863 9 7 -0.000000013 0.000002535 0.000001555 10 6 -0.000000077 -0.000000003 -0.000000113 11 6 0.000000019 -0.000000297 -0.000001715 12 6 -0.000000133 -0.000001342 0.000000977 13 6 -0.000000051 0.000000306 -0.000000563 14 6 0.000000177 0.000000953 -0.000002805 15 6 -0.000000020 -0.000001008 -0.000001342 16 6 0.000000101 -0.000000816 -0.000001013 17 6 0.000000194 0.000001819 -0.000000219 18 6 0.000000040 -0.000001077 -0.000000727 19 6 0.000000097 -0.000000600 -0.000001202 20 6 0.000000153 0.000002114 -0.000000688 21 6 -0.000000278 -0.000001933 0.000002538 22 6 -0.000000071 -0.000002514 -0.000001174 23 6 0.000000092 0.000000887 -0.000001057 24 6 -0.000000017 -0.000000297 -0.000000334 25 6 -0.000000398 0.000000056 0.000004132 26 6 -0.000000107 -0.000001138 -0.000000436 27 6 -0.000000005 0.000001278 0.000000289 28 6 -0.000000099 -0.000000456 0.000000387 29 6 -0.000000236 0.000001958 0.000000586 30 6 -0.000000095 0.000001144 0.000000712 31 6 0.000000474 0.000002098 0.000000917 32 1 0.000000120 -0.000001313 -0.000002204 33 1 -0.000000150 -0.000001315 0.000001360 34 1 -0.000000116 -0.000002377 0.000000480 35 1 0.000000247 0.000001892 -0.000002264 36 1 0.000000269 0.000001410 -0.000003000 37 1 0.000000280 0.000000630 -0.000003867 38 1 -0.000000013 0.000001465 0.000001455 39 1 0.000000120 0.000002728 -0.000000026 40 1 0.000000019 -0.000001535 -0.000001587 41 1 0.000000169 0.000003254 -0.000000566 42 1 -0.000000295 -0.000002923 0.000002198 43 1 -0.000000134 -0.000003476 -0.000001054 44 1 -0.000000264 0.000000973 0.000004960 45 1 -0.000000031 -0.000002251 -0.000000786 46 1 0.000000093 0.000001831 0.000000232 47 1 0.000000026 -0.000000944 0.000000084 48 1 0.000000115 0.000003192 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000068 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= -1.36D-11 DEPred=-2.47D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.22835748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Quartic linear search produced a step of -0.32614. Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 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-0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 0.00000 -0.00000 3.13627 D109 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 -0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.031847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575287 2.611111 2 9 0 -3.549014 -0.892830 1.752685 3 9 0 -6.948404 -0.977034 -1.461326 4 8 0 -0.786724 0.285431 -1.240531 5 7 0 -2.176576 2.001764 0.771954 6 7 0 1.562167 -1.048759 0.241945 7 7 0 -1.970192 2.735664 -0.340503 8 7 0 -3.793252 3.475012 0.761697 9 7 0 8.674542 0.822541 -1.718249 10 6 0 -1.503633 -0.190087 -0.129148 11 6 0 -0.871356 -1.552359 0.278028 12 6 0 -1.367118 0.826950 1.029339 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777681 -2.496306 -0.923304 15 6 0 0.491060 -1.368092 0.895007 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427257 -0.257160 -1.801620 18 6 0 2.658345 -0.942790 1.073576 19 6 0 -5.271762 -0.946251 0.173248 20 6 0 -4.761808 -0.448901 -2.146726 21 6 0 -3.273811 2.445881 1.406117 22 6 0 2.401166 -1.189169 2.394514 23 6 0 -5.660469 -0.789925 -1.148810 24 6 0 3.961480 -0.574991 0.488683 25 6 0 -2.963033 3.608052 -0.300687 26 6 0 5.147295 -0.667903 1.228104 27 6 0 4.015777 -0.122128 -0.835242 28 6 0 6.361368 -0.307427 0.665610 29 6 0 5.226185 0.239270 -1.407630 30 6 0 6.402986 0.149089 -0.656886 31 6 0 7.661388 0.522233 -1.245570 32 1 0 -1.530175 -1.985193 1.038824 33 1 0 -0.318857 1.128057 1.100286 34 1 0 -1.690834 0.404717 1.980780 35 1 0 -0.106671 -2.071762 -1.670556 36 1 0 -1.762968 -2.646165 -1.370743 37 1 0 -0.385889 -3.465410 -0.607122 38 1 0 -1.007179 1.226949 -1.351377 39 1 0 -2.700790 0.003011 -2.562544 40 1 0 -5.980662 -1.210166 0.947692 41 1 0 -5.109337 -0.338282 -3.166639 42 1 0 -3.641013 1.995455 2.317842 43 1 0 3.078624 -1.157046 3.234636 44 1 0 -3.084646 4.365032 -1.061747 45 1 0 5.127626 -1.037423 2.247901 46 1 0 3.095202 -0.057294 -1.403581 47 1 0 7.278741 -0.382210 1.238582 48 1 0 5.267626 0.592331 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969744 3.350237 6.052365 2.987906 0.000000 6 N 2.561670 5.332056 8.679637 3.081410 4.854358 7 N 5.886817 4.476615 6.310544 2.866058 1.348617 8 N 7.035497 4.485504 5.892158 4.818875 2.187283 9 N 9.349406 12.822059 15.728348 9.488532 11.195465 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347193 2.385509 3.818291 12 C 3.566920 2.870809 6.372482 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829038 14 C 3.956146 4.172809 6.377733 2.799782 5.006340 15 C 1.746748 4.157365 7.813505 2.987874 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244597 9.935619 4.328061 5.669023 19 C 6.519917 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605201 21 C 5.809643 3.367912 5.782837 4.225860 1.342880 22 C 1.716806 5.992028 10.115679 5.054764 5.811236 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622745 11.090074 5.126007 6.663005 25 C 7.005426 4.981731 6.184923 4.081597 2.085482 26 C 4.705203 8.715020 12.394940 6.497352 7.808603 27 C 4.970297 8.032273 11.015268 4.836774 6.740863 28 C 6.079881 9.986996 13.495268 7.421595 8.845346 29 C 6.288640 9.395390 12.235314 6.015407 7.915670 30 C 6.759824 10.292421 13.422924 7.214649 8.892855 31 C 8.194243 11.690383 14.688104 8.451432 10.151106 32 H 2.793711 2.403865 6.051805 3.302107 4.047823 33 H 3.273680 3.865685 7.412432 2.531470 2.079010 34 H 3.199764 2.277825 6.434234 3.347908 2.061010 35 H 4.393191 4.995816 6.931920 2.490733 5.181117 36 H 4.824825 4.002493 5.448207 3.092614 5.134731 37 H 3.899062 4.710862 7.070240 3.825008 5.915945 38 H 5.158968 4.537575 6.337806 0.973316 2.544869 39 H 6.411979 4.488120 4.496153 2.343316 3.922842 40 H 6.935430 2.581013 2.606577 5.831135 4.981812 41 H 8.315991 5.190556 2.588100 4.773248 5.439615 42 H 5.661337 2.944496 5.835807 4.871670 2.129410 43 H 2.453881 6.796439 11.073652 6.086770 6.607572 44 H 7.963903 5.981786 6.604994 4.685675 3.126034 45 H 4.432968 8.691964 12.632994 6.992756 8.047760 46 H 4.894652 7.403090 10.085796 3.900435 6.063358 47 H 6.784592 10.851973 14.493274 8.464247 9.762381 48 H 7.113974 9.871684 12.354612 6.178095 8.226041 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902686 12.985824 0.000000 10 C 3.205333 2.970247 4.412359 10.351131 0.000000 11 C 2.485347 4.469582 5.834884 10.037402 1.556069 12 C 3.566368 2.425563 3.601387 10.410773 1.547609 13 C 4.643620 3.297737 4.153452 11.780603 1.531774 14 C 2.987990 5.397708 6.898517 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508532 4.078382 4.235195 12.891532 2.562598 17 C 5.449508 3.635230 4.542428 12.150154 2.549900 18 C 1.380016 6.078979 7.825429 6.863330 4.397177 19 C 6.835042 4.972001 4.698917 14.184701 3.855128 20 C 6.786622 4.604022 4.979369 13.503171 3.841003 21 C 6.079020 2.198654 1.320684 12.456325 3.526882 22 C 2.314560 6.480231 7.924108 7.766404 4.755469 23 C 7.359869 5.167328 5.032516 14.436649 4.321898 24 C 2.458056 6.843443 8.752882 5.388561 5.513377 25 C 6.515963 1.322263 1.354851 12.049967 4.072485 26 C 3.737741 8.043843 9.864820 4.831551 6.804799 27 C 2.835345 6.651584 8.744745 4.834893 5.564807 28 C 4.874566 8.926788 10.836622 3.508616 7.905925 29 C 4.219615 7.691461 9.824777 3.511104 6.863623 30 C 5.067175 8.769297 10.818383 2.596150 7.931467 31 C 6.471570 9.923999 11.998200 1.157623 9.260206 32 H 3.327837 4.937879 5.917107 10.937141 2.141790 33 H 3.002253 2.717937 4.206455 9.429671 2.157013 34 H 3.964613 3.301471 3.915742 11.013556 2.200143 35 H 2.736643 5.324762 7.090376 9.246024 2.805021 36 H 4.026039 5.483468 6.792508 11.004285 2.764260 37 H 3.218080 6.405812 7.851958 10.085263 3.493645 38 H 3.784054 2.055597 4.157050 9.697106 1.936053 39 H 5.210008 3.597031 4.929385 11.436024 2.718803 40 H 7.577493 5.771733 5.173998 15.033767 4.716348 41 H 7.525436 5.224023 5.630729 13.908294 4.716928 42 H 6.375709 3.225888 2.152638 13.013018 3.915705 43 H 3.356719 7.309265 8.648357 7.730726 5.766033 44 H 7.252697 2.101676 2.149234 12.298729 4.911054 45 H 4.091025 8.444824 10.107074 5.636526 7.095206 46 H 2.457836 5.881238 8.038434 5.657045 4.774003 47 H 5.840958 9.887235 11.734335 3.484614 8.890315 48 H 4.855245 7.832886 10.030396 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488806 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397532 5.873519 4.266991 2.215828 19 C 4.443187 4.373028 2.449141 4.878715 5.823143 20 C 4.715152 4.820696 2.436212 4.643479 6.139191 21 C 4.798989 2.529501 3.432450 6.006836 5.383482 22 C 3.914182 4.486469 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013401 6.513571 6.174338 26 C 6.157035 6.686679 8.308600 6.563304 4.720354 27 C 5.212389 5.775203 7.007563 5.349927 4.119444 28 C 7.349311 7.819757 9.410527 7.634256 5.969769 29 C 6.575058 7.053781 8.279944 6.615464 5.505194 30 C 7.528947 7.979810 9.398253 7.657093 6.297704 31 C 8.912520 9.315685 10.705812 8.968463 7.718096 32 H 1.095536 2.816882 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720488 1.090097 2.898700 4.205174 3.013705 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240238 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754803 3.745023 39 H 3.719523 3.919080 2.131040 3.554159 4.901275 40 H 5.164354 5.043937 3.425743 5.676777 6.473864 41 H 5.594657 5.741794 3.423487 5.334123 6.994421 42 H 4.941541 2.862908 3.749458 6.235352 5.514702 43 H 4.949763 5.344548 7.149276 5.826935 3.494838 44 H 6.458263 4.454275 4.801495 7.240111 7.034435 45 H 6.335089 6.866038 8.578385 6.859849 4.841220 46 H 4.560330 5.158807 6.151009 4.602029 3.712581 47 H 8.289512 8.732510 10.400808 8.605178 6.867505 48 H 7.044917 7.487022 8.529246 6.954242 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765456 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394161 4.197565 6.839894 4.125327 4.818360 22 C 6.637259 7.242009 1.368108 7.991674 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527232 4.172309 7.361973 5.128012 4.806487 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079067 7.506722 2.481873 9.378412 8.881034 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400935 8.676620 3.761310 10.682299 10.038916 30 C 10.435761 9.905006 4.267204 11.755365 11.279620 31 C 11.788895 11.129901 5.705714 13.093351 12.493637 32 H 2.764006 3.827942 4.316423 3.978454 4.790759 33 H 4.121786 4.472363 3.626686 5.449166 5.724482 34 H 2.942636 4.214237 4.642645 4.232650 5.214964 35 H 4.577625 3.786324 4.055878 5.598620 4.952849 36 H 3.417946 2.943273 5.331434 4.193477 3.797783 37 H 4.595757 4.579259 4.296012 5.552197 5.533387 38 H 3.969433 2.874383 4.901452 5.023339 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323645 4.699993 7.061401 3.989018 5.211855 43 H 7.551030 8.276482 2.211949 8.896374 9.535874 44 H 5.402231 4.693554 8.106449 5.875236 5.211910 45 H 9.239819 9.497024 2.735936 10.604705 10.837897 46 H 7.305301 6.537649 2.666694 8.560532 7.901786 47 H 11.245061 11.129999 4.657203 12.608259 12.507581 48 H 9.738723 8.758994 4.631821 10.965084 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763846 8.815016 0.000000 24 C 7.894099 2.538501 9.762658 0.000000 25 C 2.088158 7.684534 5.228544 8.128336 0.000000 26 C 8.980110 3.028771 11.066724 1.400548 9.295075 27 C 8.047140 3.765218 9.704330 1.400289 7.931191 28 C 10.048170 4.410189 12.167559 2.421230 10.159191 29 C 9.221509 4.947471 10.938257 2.420435 8.923974 30 C 10.157344 5.207354 12.109942 2.792413 9.990676 31 C 11.415360 6.621861 13.386673 4.230940 11.103757 32 H 4.775938 4.234028 4.824287 5.696455 5.927205 33 H 3.249915 3.800406 6.104908 4.647119 3.886485 34 H 2.646205 4.410909 5.194180 5.927465 4.133392 35 H 6.317103 4.857263 5.723635 4.842777 6.503509 36 H 5.993541 5.800001 4.322661 6.365259 6.457585 37 H 6.880159 4.686018 5.939095 5.334316 7.534550 38 H 3.771894 5.611251 5.075620 5.596462 3.255605 39 H 4.695342 7.212744 3.374476 7.350505 4.263928 40 H 4.572076 8.505809 2.162048 9.972980 5.820632 41 H 5.659577 9.383927 2.139944 9.782491 5.328587 42 H 1.081186 6.830493 4.884079 8.231095 3.149098 43 H 7.528479 1.079716 9.783718 2.942529 8.467957 44 H 3.131976 8.537506 5.763334 8.743887 1.080287 45 H 9.133792 2.734613 11.312909 2.160692 9.671324 46 H 7.397609 4.023475 8.789962 2.144554 7.166125 47 H 10.926231 5.077214 13.163930 3.406426 11.098896 48 H 9.545820 5.889417 11.089652 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755053 4.909000 6.846529 6.150372 7.016352 34 H 6.962546 6.385371 8.189919 7.704145 8.516604 35 H 6.162565 4.636098 7.099724 5.818020 6.952362 36 H 7.643250 6.328619 8.696048 7.561439 8.660591 37 H 6.466083 5.532110 7.557657 6.772064 7.691288 38 H 6.936984 5.226519 7.792178 6.311379 7.520282 39 H 8.741372 6.936246 9.624971 8.014149 9.302237 40 H 11.144691 10.212320 12.378215 11.543043 12.560931 41 H 11.163374 9.420713 12.093972 10.500033 11.792793 42 H 9.247452 8.547078 10.396189 9.777041 10.636728 43 H 2.923154 4.302699 4.254192 5.302108 5.282169 44 H 9.916588 8.402495 10.679083 9.285013 10.390055 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339927 3.341166 0.000000 34 H 9.893796 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687726 0.000000 36 H 9.943485 2.509400 4.736685 4.532747 1.778523 37 H 9.003754 2.491901 4.900987 4.835081 1.775137 38 H 8.697809 4.037876 2.548375 3.499531 3.434281 39 H 10.458430 4.277049 4.511724 4.671528 3.439445 40 H 13.925414 4.518386 6.127529 4.698696 6.488555 41 H 12.943045 5.762693 6.580691 6.223675 5.501807 42 H 11.942050 4.683704 3.643013 2.539145 6.703816 43 H 6.625251 5.171890 4.617361 5.172910 5.919773 44 H 11.413945 6.866886 4.775142 5.184956 7.118377 45 H 4.588771 6.832748 5.972479 6.974419 6.619821 46 H 4.605526 5.574608 4.396613 5.879923 3.792275 47 H 2.671226 8.955806 7.747486 9.034567 8.115540 48 H 2.672554 8.056060 6.631183 8.241826 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052546 4.605692 2.415216 0.000000 40 H 5.022567 6.229371 5.996731 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506493 4.295010 42 H 6.219112 6.998021 4.581577 5.354626 4.198486 43 H 6.846021 5.664847 6.588531 8.267688 9.343640 44 H 7.141372 8.294926 3.774562 4.628926 6.596028 45 H 7.947510 6.666718 7.464451 9.246999 11.185458 46 H 5.505011 4.936355 4.299016 5.911037 9.446106 47 H 9.679182 8.465182 8.829143 10.685879 13.288413 48 H 7.813021 7.194272 6.398718 7.991246 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138553 0.000000 43 H 10.425421 7.478790 0.000000 44 H 5.536343 4.164860 9.324063 0.000000 45 H 11.601787 9.278592 2.277359 10.372160 0.000000 46 H 8.396534 7.964883 4.766842 7.606861 4.292403 47 H 13.148094 11.227605 4.714402 11.628741 2.464818 48 H 10.444479 10.192805 6.321583 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956452938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000142 -0.000002876 -0.000001611 2 9 -0.000000038 -0.000002280 -0.000001012 3 9 0.000000181 0.000001158 -0.000001360 4 8 0.000000021 0.000001290 0.000000386 5 7 -0.000000122 -0.000000932 0.000002365 6 7 -0.000000006 -0.000000204 -0.000000888 7 7 -0.000000329 0.000000056 0.000003006 8 7 -0.000000318 -0.000001164 0.000003830 9 7 -0.000000046 0.000002532 0.000001569 10 6 0.000000107 -0.000000005 -0.000000136 11 6 0.000000077 -0.000000393 -0.000001707 12 6 -0.000000137 -0.000001316 0.000000991 13 6 0.000000082 0.000000343 -0.000000582 14 6 0.000000190 0.000000967 -0.000002805 15 6 0.000000217 -0.000001044 -0.000001510 16 6 -0.000000025 -0.000000828 -0.000000861 17 6 0.000000041 0.000001825 -0.000000475 18 6 -0.000000116 -0.000001027 -0.000000885 19 6 -0.000000048 -0.000000593 -0.000001345 20 6 0.000000118 0.000002087 -0.000000621 21 6 -0.000000261 -0.000001912 0.000002647 22 6 0.000000002 -0.000002669 -0.000001085 23 6 0.000000153 0.000000915 -0.000001060 24 6 0.000000037 -0.000000275 -0.000000286 25 6 -0.000000147 0.000000214 0.000004300 26 6 0.000000069 -0.000001073 -0.000000433 27 6 0.000000064 0.000001305 0.000000121 28 6 -0.000000126 -0.000000302 0.000000076 29 6 0.000000147 0.000001909 0.000000774 30 6 0.000000026 0.000001201 0.000000597 31 6 -0.000000028 0.000001944 0.000001162 32 1 0.000000092 -0.000001331 -0.000002194 33 1 -0.000000115 -0.000001307 0.000001377 34 1 -0.000000152 -0.000002412 0.000000538 35 1 0.000000242 0.000001897 -0.000002253 36 1 0.000000250 0.000001417 -0.000002998 37 1 0.000000271 0.000000663 -0.000003874 38 1 -0.000000044 0.000001463 0.000001498 39 1 0.000000164 0.000002723 -0.000000007 40 1 0.000000051 -0.000001527 -0.000001565 41 1 0.000000205 0.000003239 -0.000000525 42 1 -0.000000290 -0.000002890 0.000002232 43 1 -0.000000076 -0.000003512 -0.000001010 44 1 -0.000000281 0.000000979 0.000004971 45 1 -0.000000054 -0.000002240 -0.000000750 46 1 0.000000080 0.000001779 0.000000214 47 1 -0.000000056 -0.000000916 0.000000099 48 1 0.000000068 0.000003124 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000040 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= -2.50D-11 DEPred=-2.03D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.16721863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00001 0.00001 3.02914 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05204 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0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95248 -0.00000 0.00000 -0.00001 -0.00001 -2.95249 D90 0.18954 -0.00000 0.00000 -0.00001 -0.00001 0.18953 D91 0.19919 -0.00000 0.00000 -0.00001 -0.00001 0.19918 D92 -2.94197 -0.00000 0.00000 -0.00001 -0.00001 -2.94198 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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=-3.115308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575294 2.611108 2 9 0 -3.549014 -0.892823 1.752686 3 9 0 -6.948407 -0.977030 -1.461322 4 8 0 -0.786725 0.285425 -1.240536 5 7 0 -2.176570 2.001762 0.771953 6 7 0 1.562165 -1.048762 0.241943 7 7 0 -1.970190 2.735660 -0.340507 8 7 0 -3.793238 3.475019 0.761705 9 7 0 8.674538 0.822553 -1.718243 10 6 0 -1.503634 -0.190091 -0.129151 11 6 0 -0.871358 -1.552363 0.278024 12 6 0 -1.367114 0.826947 1.029336 13 6 0 -2.977649 -0.400926 -0.488535 14 6 0 -0.777683 -2.496310 -0.923308 15 6 0 0.491059 -1.368098 0.895004 16 6 0 -3.933644 -0.747346 0.463659 17 6 0 -3.427259 -0.257164 -1.801621 18 6 0 2.658343 -0.942793 1.073575 19 6 0 -5.271763 -0.946245 0.173251 20 6 0 -4.761810 -0.448904 -2.146725 21 6 0 -3.273799 2.445885 1.406122 22 6 0 2.401164 -1.189176 2.394512 23 6 0 -5.660472 -0.789922 -1.148808 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963025 3.608055 -0.300683 26 6 0 5.147291 -0.667893 1.228108 27 6 0 4.015776 -0.122134 -0.835244 28 6 0 6.361363 -0.307414 0.665616 29 6 0 5.226184 0.239267 -1.407631 30 6 0 6.402983 0.149095 -0.656883 31 6 0 7.661385 0.522242 -1.245566 32 1 0 -1.530177 -1.985197 1.038820 33 1 0 -0.318852 1.128051 1.100279 34 1 0 -1.690829 0.404715 1.980777 35 1 0 -0.106673 -2.071765 -1.670560 36 1 0 -1.762970 -2.646168 -1.370748 37 1 0 -0.385891 -3.465414 -0.607127 38 1 0 -1.007181 1.226944 -1.351382 39 1 0 -2.700792 0.003003 -2.562546 40 1 0 -5.980664 -1.210157 0.947697 41 1 0 -5.109340 -0.338287 -3.166638 42 1 0 -3.640998 1.995462 2.317850 43 1 0 3.078621 -1.157055 3.234634 44 1 0 -3.084638 4.365036 -1.061742 45 1 0 5.127622 -1.037408 2.247907 46 1 0 3.095202 -0.057307 -1.403586 47 1 0 7.278736 -0.382189 1.238590 48 1 0 5.267626 0.592322 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542657 4.240034 6.293557 0.000000 5 N 4.969742 3.350233 6.052367 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081410 4.854354 7 N 5.886818 4.476610 6.310542 2.866058 1.348616 8 N 7.035494 4.485503 5.892171 4.818879 2.187283 9 N 9.349406 12.822055 15.728348 9.488531 11.195453 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818292 12 C 3.566919 2.870807 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172816 6.377735 2.799780 5.006340 15 C 1.746748 4.157366 7.813505 2.987875 4.299690 16 C 5.211778 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610054 2.753478 3.645580 18 C 2.536694 6.244595 9.935618 4.328062 5.669017 19 C 6.519915 2.337805 2.341775 4.861211 4.316180 20 C 7.362222 4.107718 2.351574 4.142670 4.605205 21 C 5.809639 3.367911 5.782848 4.225863 1.342880 22 C 1.716806 5.992026 10.115678 5.054765 5.811233 23 C 7.466648 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622743 11.090074 5.126007 6.662997 25 C 7.005425 4.981728 6.184930 4.081602 2.085482 26 C 4.705203 8.715016 12.394939 6.497351 7.808590 27 C 4.970297 8.032272 11.015268 4.836774 6.740858 28 C 6.079881 9.986992 13.495267 7.421593 8.845332 29 C 6.288641 9.395389 12.235315 6.015407 7.915664 30 C 6.759824 10.292418 13.422924 7.214648 8.892844 31 C 8.194243 11.690379 14.688104 8.451430 10.151094 32 H 2.793711 2.403870 6.051804 3.302107 4.047825 33 H 3.273680 3.865684 7.412433 2.531469 2.079010 34 H 3.199760 2.277824 6.434236 3.347908 2.061010 35 H 4.393191 4.995821 6.931923 2.490731 5.181116 36 H 4.824825 4.002501 5.448209 3.092612 5.134733 37 H 3.899062 4.710869 7.070242 3.825006 5.915945 38 H 5.158970 4.537573 6.337804 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343315 3.922847 40 H 6.935428 2.581013 2.606577 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661332 2.944497 5.835821 4.871674 2.129410 43 H 2.453881 6.796436 11.073650 6.086773 6.607569 44 H 7.963902 5.981784 6.605001 4.685680 3.126034 45 H 4.432968 8.691959 12.632992 6.992755 8.047746 46 H 4.894652 7.403091 10.085798 3.900438 6.063359 47 H 6.784592 10.851968 14.493273 8.464244 9.762366 48 H 7.113974 9.871683 12.354614 6.178095 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902677 12.985807 0.000000 10 C 3.205331 2.970247 4.412363 10.351128 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566363 2.425563 3.601388 10.410763 1.547609 13 C 4.643620 3.297735 4.153460 11.780601 1.531774 14 C 2.987992 5.397707 6.898523 10.049441 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508532 4.078378 4.235200 12.891530 2.562598 17 C 5.449508 3.635231 4.542442 12.150154 2.549900 18 C 1.380016 6.078976 7.825421 6.863330 4.397176 19 C 6.835042 4.971998 4.698924 14.184700 3.855129 20 C 6.786621 4.604022 4.979385 13.503172 3.841003 21 C 6.079015 2.198654 1.320684 12.456309 3.526885 22 C 2.314559 6.480231 7.924101 7.766404 4.755469 23 C 7.359869 5.167327 5.032529 14.436649 4.321898 24 C 2.458056 6.843438 8.752871 5.388561 5.513375 25 C 6.515960 1.322263 1.354851 12.049953 4.072488 26 C 3.737741 8.043834 9.864802 4.831550 6.804796 27 C 2.835345 6.651582 8.744740 4.834892 5.564806 28 C 4.874566 8.926778 10.836603 3.508616 7.905921 29 C 4.219614 7.691458 9.824769 3.511104 6.863621 30 C 5.067175 8.769289 10.818368 2.596150 7.931465 31 C 6.471570 9.923990 11.998184 1.157623 9.260203 32 H 3.327837 4.937879 5.917111 10.937141 2.141790 33 H 3.002246 2.717938 4.206453 9.429659 2.157013 34 H 3.964607 3.301471 3.915742 11.013545 2.200144 35 H 2.736645 5.324760 7.090380 9.246027 2.805020 36 H 4.026040 5.483467 6.792516 11.004288 2.764260 37 H 3.218082 6.405811 7.851964 10.085268 3.493645 38 H 3.784053 2.055597 4.157054 9.697103 1.936053 39 H 5.210007 3.597034 4.929400 11.436024 2.718803 40 H 7.577493 5.771728 5.174002 15.033765 4.716348 41 H 7.525436 5.224024 5.630747 13.908296 4.716928 42 H 6.375703 3.225888 2.152638 13.013001 3.915709 43 H 3.356719 7.309265 8.648349 7.730726 5.766032 44 H 7.252695 2.101676 2.149233 12.298716 4.911057 45 H 4.091027 8.444812 10.107054 5.636525 7.095202 46 H 2.457835 5.881242 8.038435 5.657044 4.774003 47 H 5.840959 9.887222 11.734312 3.484613 8.890311 48 H 4.855244 7.832885 10.030392 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865571 4.488806 17 C 3.540493 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215827 19 C 4.443189 4.373028 2.449141 4.878719 5.823144 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798992 2.529501 3.432457 6.006840 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536391 7.009760 5.305170 3.583005 25 C 5.598204 3.471375 4.013406 6.513575 6.174339 26 C 6.157035 6.686668 8.308598 6.563309 4.720355 27 C 5.212389 5.775199 7.007562 5.349927 4.119444 28 C 7.349311 7.819746 9.410524 7.634260 5.969769 29 C 6.575057 7.053775 8.279943 6.615464 5.505194 30 C 7.528947 7.979801 9.398251 7.657096 6.297704 31 C 8.912520 9.315676 10.705811 8.968466 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720488 1.090097 2.898700 4.205174 3.013702 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440772 2.697631 3.754801 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164356 5.043937 3.425743 5.676782 6.473864 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941544 2.862908 3.749467 6.235358 5.514700 43 H 4.949763 5.344546 7.149275 5.826935 3.494838 44 H 6.458266 4.454276 4.801500 7.240116 7.034436 45 H 6.335090 6.866027 8.578382 6.859856 4.841221 46 H 4.560329 5.158806 6.151010 4.602026 3.712580 47 H 8.289512 8.732497 10.400805 8.605184 6.867505 48 H 7.044916 7.487018 8.529246 6.954241 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394165 4.197576 6.839885 4.125334 4.818372 22 C 6.637258 7.242008 1.368108 7.991672 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246084 9.113562 25 C 4.527233 4.172320 7.361968 5.128015 4.806498 26 C 9.113401 9.103344 2.508848 10.476016 10.470327 27 C 8.079067 7.506723 2.481873 9.378412 8.881035 28 C 10.306381 10.094895 3.779219 11.661053 11.474069 29 C 9.400935 8.676621 3.761310 10.682299 10.038917 30 C 10.435759 9.905005 4.267204 11.755364 11.279620 31 C 11.788893 11.129901 5.705714 13.093350 12.493638 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626678 5.449166 5.724482 34 H 2.942637 4.214239 4.642637 4.232651 5.214966 35 H 4.577628 3.786323 4.055880 5.598624 4.952849 36 H 3.417952 2.943272 5.331435 4.193483 3.797783 37 H 4.595762 4.579258 4.296014 5.552202 5.533386 38 H 3.969431 2.874382 4.901452 5.023337 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323652 4.700005 7.061391 3.989028 5.211869 43 H 7.551028 8.276482 2.211950 8.896372 9.535873 44 H 5.402232 4.693564 8.106445 5.875238 5.211920 45 H 9.239816 9.497023 2.735936 10.604702 10.837896 46 H 7.305302 6.537651 2.666694 8.560534 7.901788 47 H 11.245057 11.129997 4.657203 12.608256 12.507580 48 H 9.738723 8.758995 4.631821 10.965084 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894087 2.538501 9.762657 0.000000 25 C 2.088158 7.684531 5.228551 8.128328 0.000000 26 C 8.980093 3.028771 11.066723 1.400548 9.295061 27 C 8.047133 3.765219 9.704331 1.400289 7.931187 28 C 10.048152 4.410189 12.167558 2.421230 10.159175 29 C 9.221501 4.947472 10.938258 2.420435 8.923968 30 C 10.157329 5.207354 12.109941 2.792413 9.990665 31 C 11.415345 6.621861 13.386672 4.230940 11.103744 32 H 4.775942 4.234027 4.824286 5.696455 5.927208 33 H 3.249913 3.800403 6.104909 4.647110 3.886485 34 H 2.646205 4.410903 5.194182 5.927456 4.133392 35 H 6.317106 4.857264 5.723637 4.842779 6.503512 36 H 5.993548 5.800001 4.322664 6.365261 6.457591 37 H 6.880163 4.686019 5.939097 5.334319 7.534554 38 H 3.771897 5.611253 5.075618 5.596461 3.255609 39 H 4.695353 7.212743 3.374477 7.350504 4.263941 40 H 4.572080 8.505807 2.162048 9.972979 5.820633 41 H 5.659590 9.383926 2.139944 9.782491 5.328600 42 H 1.081186 6.830484 4.884092 8.231082 3.149098 43 H 7.528471 1.079716 9.783716 2.942530 8.467953 44 H 3.131976 8.537504 5.763340 8.743880 1.080287 45 H 9.133772 2.734611 11.312907 2.160692 9.671308 46 H 7.397608 4.023477 8.789964 2.144554 7.166128 47 H 10.926210 5.077213 13.163928 3.406425 11.098877 48 H 9.545814 5.889418 11.089653 3.405707 9.021122 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755040 4.908994 6.846515 6.150364 7.016341 34 H 6.962534 6.385365 8.189907 7.704138 8.516594 35 H 6.162570 4.636097 7.099729 5.818020 6.952365 36 H 7.643254 6.328619 8.696053 7.561439 8.660594 37 H 6.466090 5.532109 7.557664 6.772064 7.691292 38 H 6.936980 5.226519 7.792174 6.311379 7.520280 39 H 8.741371 6.936247 9.624970 8.014150 9.302237 40 H 11.144688 10.212320 12.378213 11.543042 12.560929 41 H 11.163374 9.420715 12.093972 10.500035 11.792794 42 H 9.247433 8.547070 10.396169 9.777031 10.636712 43 H 2.923153 4.302700 4.254191 5.302109 5.282169 44 H 9.916575 8.402493 10.679068 9.285008 10.390044 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341167 0.000000 34 H 9.893786 2.573863 1.783483 0.000000 35 H 8.200745 3.061796 4.238088 4.687725 0.000000 36 H 9.943488 2.509401 4.736684 4.532748 1.778523 37 H 9.003758 2.491902 4.900985 4.835081 1.775137 38 H 8.697806 4.037876 2.548376 3.499531 3.434278 39 H 10.458430 4.277046 4.511725 4.671529 3.439441 40 H 13.925412 4.518388 6.127529 4.698697 6.488560 41 H 12.943046 5.762690 6.580692 6.223677 5.501806 42 H 11.942033 4.683709 3.643011 2.539144 6.703820 43 H 6.625251 5.171889 4.617359 5.172904 5.919774 44 H 11.413933 6.866890 4.775142 5.184956 7.118381 45 H 4.588770 6.832750 5.972465 6.974406 6.619828 46 H 4.605526 5.574607 4.396611 5.879921 3.792271 47 H 2.671226 8.955807 7.747470 9.034553 8.115546 48 H 2.672553 8.056059 6.631177 8.241820 6.046502 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022574 6.229377 5.996729 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506493 4.295010 42 H 6.219121 6.998027 4.581580 5.354638 4.198494 43 H 6.846021 5.664848 6.588533 8.267688 9.343637 44 H 7.141377 8.294930 3.774566 4.628939 6.596028 45 H 7.947517 6.666728 7.464447 9.246998 11.185455 46 H 5.505008 4.936350 4.299020 5.911039 9.446107 47 H 9.679188 8.465191 8.829138 10.685878 13.288409 48 H 7.813020 7.194270 6.398719 7.991247 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425420 7.478779 0.000000 44 H 5.536357 4.164860 9.324061 0.000000 45 H 11.601786 9.278571 2.277355 10.372145 0.000000 46 H 8.396536 7.964882 4.766845 7.606866 4.292403 47 H 13.148094 11.227582 4.714400 11.628723 2.464817 48 H 10.444482 10.192799 6.321585 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956649942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2800 2558. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000003028 -0.000001689 2 9 -0.000000040 -0.000002284 -0.000001169 3 9 0.000000079 0.000001152 -0.000001390 4 8 0.000000071 0.000001434 0.000000410 5 7 -0.000000227 -0.000001103 0.000002273 6 7 0.000000085 -0.000000234 -0.000001061 7 7 0.000000058 0.000000399 0.000003364 8 7 -0.000000259 -0.000001073 0.000003985 9 7 0.000000053 0.000002581 0.000001517 10 6 -0.000000104 0.000000012 -0.000000129 11 6 0.000000064 -0.000000406 -0.000001679 12 6 -0.000000165 -0.000001306 0.000000986 13 6 -0.000000032 0.000000317 -0.000000491 14 6 0.000000201 0.000000973 -0.000002771 15 6 -0.000000046 -0.000000954 -0.000001342 16 6 0.000000098 -0.000000809 -0.000000987 17 6 0.000000185 0.000001789 -0.000000257 18 6 0.000000051 -0.000001127 -0.000000757 19 6 0.000000115 -0.000000604 -0.000001179 20 6 0.000000152 0.000002120 -0.000000684 21 6 -0.000000241 -0.000001944 0.000002707 22 6 -0.000000085 -0.000002489 -0.000001080 23 6 0.000000103 0.000000883 -0.000001072 24 6 -0.000000006 -0.000000295 -0.000000334 25 6 -0.000000448 -0.000000088 0.000003904 26 6 -0.000000011 -0.000001079 -0.000000331 27 6 0.000000041 0.000001232 0.000000199 28 6 0.000000016 -0.000000344 0.000000087 29 6 0.000000066 0.000001989 0.000000687 30 6 0.000000055 0.000001204 0.000000629 31 6 -0.000000054 0.000001887 0.000001182 32 1 0.000000090 -0.000001309 -0.000002247 33 1 -0.000000171 -0.000001300 0.000001381 34 1 -0.000000119 -0.000002384 0.000000468 35 1 0.000000230 0.000001880 -0.000002256 36 1 0.000000268 0.000001430 -0.000002994 37 1 0.000000269 0.000000640 -0.000003862 38 1 -0.000000003 0.000001452 0.000001457 39 1 0.000000104 0.000002728 -0.000000017 40 1 0.000000014 -0.000001536 -0.000001587 41 1 0.000000169 0.000003253 -0.000000563 42 1 -0.000000277 -0.000002919 0.000002195 43 1 -0.000000111 -0.000003497 -0.000001051 44 1 -0.000000254 0.000000986 0.000004950 45 1 -0.000000061 -0.000002252 -0.000000801 46 1 0.000000060 0.000001822 0.000000229 47 1 -0.000000061 -0.000000941 0.000000073 48 1 0.000000070 0.000003144 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004950 RMS 0.000001450 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 0.000000050 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.27D-11 DEPred=-3.12D-12 R= 7.30D+00 Trust test= 7.30D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.53224160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.274186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575272 2.611116 2 9 0 -3.549015 -0.892833 1.752684 3 9 0 -6.948400 -0.977037 -1.461333 4 8 0 -0.786721 0.285436 -1.240524 5 7 0 -2.176582 2.001766 0.771958 6 7 0 1.562169 -1.048758 0.241947 7 7 0 -1.970195 2.735667 -0.340499 8 7 0 -3.793271 3.474999 0.761687 9 7 0 8.674545 0.822528 -1.718256 10 6 0 -1.503633 -0.190084 -0.129143 11 6 0 -0.871355 -1.552354 0.278033 12 6 0 -1.367122 0.826954 1.029344 13 6 0 -2.977647 -0.400922 -0.488533 14 6 0 -0.777680 -2.496303 -0.923297 15 6 0 0.491062 -1.368086 0.895011 16 6 0 -3.933642 -0.747352 0.463657 17 6 0 -3.427253 -0.257156 -1.801619 18 6 0 2.658347 -0.942786 1.073577 19 6 0 -5.271760 -0.946254 0.173244 20 6 0 -4.761803 -0.448899 -2.146728 21 6 0 -3.273827 2.445873 1.406111 22 6 0 2.401169 -1.189156 2.394516 23 6 0 -5.660466 -0.789926 -1.148815 24 6 0 3.961483 -0.574992 0.488682 25 6 0 -2.963046 3.608045 -0.300691 26 6 0 5.147301 -0.667919 1.228097 27 6 0 4.015778 -0.122116 -0.835239 28 6 0 6.361373 -0.307446 0.665602 29 6 0 5.226186 0.239278 -1.407629 30 6 0 6.402989 0.149082 -0.656890 31 6 0 7.661392 0.522222 -1.245576 32 1 0 -1.530172 -1.985188 1.038831 33 1 0 -0.318862 1.128063 1.100291 34 1 0 -1.690838 0.404721 1.980785 35 1 0 -0.106671 -2.071759 -1.670550 36 1 0 -1.762967 -2.646163 -1.370736 37 1 0 -0.385887 -3.465407 -0.607114 38 1 0 -1.007178 1.226954 -1.351371 39 1 0 -2.700786 0.003018 -2.562542 40 1 0 -5.980662 -1.210173 0.947686 41 1 0 -5.109331 -0.338277 -3.166641 42 1 0 -3.641031 1.995445 2.317834 43 1 0 3.078628 -1.157028 3.234638 44 1 0 -3.084659 4.365024 -1.061752 45 1 0 5.127633 -1.037451 2.247890 46 1 0 3.095201 -0.057270 -1.403574 47 1 0 7.278749 -0.382242 1.238569 48 1 0 5.267626 0.592348 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542650 4.240033 6.293559 0.000000 5 N 4.969741 3.350239 6.052363 2.987906 0.000000 6 N 2.561670 5.332058 8.679636 3.081409 4.854365 7 N 5.886812 4.476617 6.310543 2.866058 1.348617 8 N 7.035496 4.485499 5.892137 4.818870 2.187283 9 N 9.349405 12.822063 15.728345 9.488532 11.195477 10 C 3.804282 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127208 6.347193 2.385509 3.818291 12 C 3.566916 2.870810 6.372482 2.404664 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829037 14 C 3.956148 4.172803 6.377730 2.799784 5.006340 15 C 1.746747 4.157366 7.813506 2.987872 4.299694 16 C 5.211782 1.353031 3.584286 3.724782 3.277188 17 C 6.212561 3.612753 3.610055 2.753479 3.645573 18 C 2.536693 6.244600 9.935619 4.328058 5.669029 19 C 6.519919 2.337805 2.341775 4.861211 4.316180 20 C 7.362225 4.107718 2.351574 4.142672 4.605198 21 C 5.809643 3.367907 5.782822 4.225856 1.342880 22 C 1.716806 5.992032 10.115681 5.054759 5.811237 23 C 7.466653 3.589917 1.338451 4.991814 4.860078 24 C 3.983416 7.622749 11.090074 5.126005 6.663014 25 C 7.005422 4.981729 6.184910 4.081594 2.085482 26 C 4.705202 8.715026 12.394941 6.497352 7.808619 27 C 4.970296 8.032275 11.015266 4.836771 6.740866 28 C 6.079880 9.987002 13.495268 7.421595 8.845363 29 C 6.288640 9.395393 12.235311 6.015406 7.915676 30 C 6.759823 10.292425 13.422923 7.214649 8.892866 31 C 8.194242 11.690387 14.688102 8.451432 10.151119 32 H 2.793712 2.403862 6.051808 3.302107 4.047822 33 H 3.273675 3.865686 7.412432 2.531468 2.079010 34 H 3.199761 2.277828 6.434236 3.347908 2.061010 35 H 4.393192 4.995812 6.931915 2.490735 5.181118 36 H 4.824827 4.002485 5.448202 3.092618 5.134730 37 H 3.899066 4.710856 7.070237 3.825010 5.915944 38 H 5.158963 4.537575 6.337806 0.973316 2.544870 39 H 6.411978 4.488119 4.496153 2.343317 3.922839 40 H 6.935434 2.581014 2.606577 5.831135 4.981813 41 H 8.315992 5.190556 2.588100 4.773248 5.439612 42 H 5.661338 2.944489 5.835790 4.871666 2.129410 43 H 2.453881 6.796443 11.073654 6.086764 6.607571 44 H 7.963899 5.981784 6.604981 4.685672 3.126034 45 H 4.432967 8.691971 12.632994 6.992757 8.047780 46 H 4.894651 7.403090 10.085793 3.900430 6.063354 47 H 6.784592 10.851981 14.493274 8.464248 9.762402 48 H 7.113973 9.871685 12.354609 6.178093 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029598 2.255001 0.000000 9 N 7.611176 10.902698 12.985845 0.000000 10 C 3.205335 2.970247 4.412353 10.351133 0.000000 11 C 2.485347 4.469582 5.834878 10.037402 1.556069 12 C 3.566376 2.425563 3.601387 10.410782 1.547609 13 C 4.643621 3.297736 4.153440 11.780603 1.531774 14 C 2.987988 5.397709 6.898508 10.049435 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508534 4.078384 4.235183 12.891534 2.562597 17 C 5.449508 3.635228 4.542410 12.150152 2.549900 18 C 1.380016 6.078983 7.825438 6.863330 4.397178 19 C 6.835043 4.972002 4.698902 14.184702 3.855128 20 C 6.786621 4.604019 4.979348 13.503168 3.841003 21 C 6.079028 2.198654 1.320684 12.456344 3.526876 22 C 2.314560 6.480229 7.924113 7.766403 4.755468 23 C 7.359868 5.167328 5.032496 14.436648 4.321898 24 C 2.458056 6.843450 8.752895 5.388561 5.513379 25 C 6.515968 1.322263 1.354852 12.049984 4.072481 26 C 3.737740 8.043858 9.864844 4.831551 6.804803 27 C 2.835347 6.651584 8.744751 4.834892 5.564808 28 C 4.874565 8.926803 10.836647 3.508616 7.905929 29 C 4.219616 7.691465 9.824787 3.511104 6.863624 30 C 5.067176 8.769307 10.818402 2.596150 7.931470 31 C 6.471570 9.924010 11.998221 1.157623 9.260209 32 H 3.327837 4.937878 5.917100 10.937141 2.141790 33 H 3.002263 2.717935 4.206458 9.429683 2.157013 34 H 3.964620 3.301471 3.915742 11.013565 2.200144 35 H 2.736641 5.324764 7.090369 9.246022 2.805021 36 H 4.026037 5.483468 6.792495 11.004283 2.764260 37 H 3.218077 6.405812 7.851950 10.085259 3.493645 38 H 3.784055 2.055597 4.157046 9.697109 1.936053 39 H 5.210007 3.597027 4.929368 11.436020 2.718803 40 H 7.577494 5.771735 5.173985 15.033769 4.716347 41 H 7.525435 5.224020 5.630706 13.908290 4.716928 42 H 6.375717 3.225888 2.152638 13.013038 3.915700 43 H 3.356720 7.309261 8.648362 7.730724 5.766031 44 H 7.252702 2.101675 2.149234 12.298746 4.911050 45 H 4.091023 8.444841 10.107103 5.636526 7.095210 46 H 2.457840 5.881230 8.038429 5.657044 4.774001 47 H 5.840957 9.887253 11.734366 3.484613 8.890320 48 H 4.855247 7.832885 10.030400 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865562 4.488807 17 C 3.540496 3.665214 1.395353 3.578473 4.884586 18 C 3.669231 4.397537 5.873519 4.266990 2.215827 19 C 4.443186 4.373028 2.449141 4.878710 5.823144 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798984 2.529501 3.432439 6.006829 5.383483 22 C 3.914182 4.486469 6.153450 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177275 6.507902 24 C 4.935173 5.536406 7.009762 5.305166 3.583005 25 C 5.598198 3.471374 4.013393 6.513565 6.174338 26 C 6.157033 6.686692 8.308602 6.563298 4.720353 27 C 5.212391 5.775207 7.007562 5.349930 4.119445 28 C 7.349310 7.819770 9.410529 7.634250 5.969768 29 C 6.575059 7.053787 8.279943 6.615466 5.505195 30 C 7.528947 7.979819 9.398254 7.657091 6.297704 31 C 8.912520 9.315695 10.705813 8.968460 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176297 2.632276 34 H 2.720489 1.090097 2.898701 4.205174 3.013708 35 H 2.156734 4.157007 3.525814 1.090357 2.726637 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754805 3.745022 39 H 3.719525 3.919079 2.131040 3.554162 4.901275 40 H 5.164353 5.043938 3.425743 5.676771 6.473865 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941536 2.862908 3.749447 6.235344 5.514704 43 H 4.949763 5.344548 7.149276 5.826936 3.494838 44 H 6.458259 4.454274 4.801487 7.240106 7.034434 45 H 6.335086 6.866054 8.578387 6.859839 4.841217 46 H 4.560334 5.158805 6.151006 4.602038 3.712583 47 H 8.289510 8.732525 10.400811 8.605170 6.867504 48 H 7.044920 7.487025 8.529245 6.954247 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394151 4.197551 6.839903 4.125315 4.818344 22 C 6.637262 7.242008 1.368108 7.991676 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742088 1.474970 9.246086 9.113561 25 C 4.527226 4.172296 7.361979 5.128004 4.806472 26 C 9.113408 9.103345 2.508848 10.476021 10.470327 27 C 8.079067 7.506720 2.481873 9.378411 8.881031 28 C 10.306388 10.094896 3.779219 11.661058 11.474069 29 C 9.400936 8.676617 3.761310 10.682299 10.038913 30 C 10.435764 9.905004 4.267204 11.755367 11.279618 31 C 11.788897 11.129899 5.705713 13.093352 12.493635 32 H 2.764006 3.827945 4.316423 3.978455 4.790763 33 H 4.121787 4.472361 3.626693 5.449166 5.724480 34 H 2.942639 4.214238 4.642651 4.232652 5.214965 35 H 4.577620 3.786322 4.055877 5.598614 4.952845 36 H 3.417939 2.943274 5.331433 4.193470 3.797783 37 H 4.595752 4.579260 4.296010 5.552192 5.533387 38 H 3.969433 2.874382 4.901450 5.023340 4.187873 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323632 4.699979 7.061412 3.989002 5.211838 43 H 7.551033 8.276481 2.211949 8.896377 9.535874 44 H 5.402225 4.693541 8.106454 5.875228 5.211894 45 H 9.239824 9.497024 2.735936 10.604708 10.837896 46 H 7.305300 6.537645 2.666694 8.560530 7.901782 47 H 11.245066 11.129999 4.657203 12.608263 12.507580 48 H 9.738723 8.758990 4.631820 10.965083 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811458 0.000000 23 C 4.763831 8.815017 0.000000 24 C 7.894112 2.538500 9.762658 0.000000 25 C 2.088158 7.684536 5.228531 8.128346 0.000000 26 C 8.980132 3.028772 11.066725 1.400548 9.295095 27 C 8.047146 3.765217 9.704328 1.400289 7.931193 28 C 10.048193 4.410190 12.167559 2.421230 10.159212 29 C 9.221518 4.947469 10.938255 2.420434 8.923980 30 C 10.157361 5.207353 12.109941 2.792413 9.990691 31 C 11.415379 6.621860 13.386672 4.230939 11.103773 32 H 4.775932 4.234028 4.824289 5.696455 5.927200 33 H 3.249918 3.800406 6.104907 4.647129 3.886486 34 H 2.646206 4.410911 5.194181 5.927473 4.133393 35 H 6.317097 4.857264 5.723630 4.842775 6.503505 36 H 5.993530 5.800001 4.322657 6.365258 6.457577 37 H 6.880152 4.686020 5.939092 5.334313 7.534545 38 H 3.771891 5.611247 5.075620 5.596463 3.255602 39 H 4.695329 7.212742 3.374476 7.350502 4.263915 40 H 4.572066 8.505813 2.162048 9.972983 5.820626 41 H 5.659561 9.383926 2.139944 9.782488 5.328571 42 H 1.081186 6.830501 4.884062 8.231109 3.149098 43 H 7.528485 1.079716 9.783720 2.942529 8.467957 44 H 3.131976 8.537507 5.763321 8.743896 1.080287 45 H 9.133819 2.734615 11.312910 2.160692 9.671349 46 H 7.397606 4.023473 8.789959 2.144554 7.166118 47 H 10.926259 5.077214 13.163931 3.406425 11.098922 48 H 9.545824 5.889415 11.089650 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755069 4.909005 6.846545 6.150378 7.016364 34 H 6.962559 6.385375 8.189932 7.704151 8.516614 35 H 6.162559 4.636101 7.099718 5.818022 6.952360 36 H 7.643244 6.328622 8.696043 7.561441 8.660589 37 H 6.466073 5.532114 7.557648 6.772066 7.691284 38 H 6.936988 5.226516 7.792183 6.311378 7.520285 39 H 8.741370 6.936242 9.624969 8.014145 9.302234 40 H 11.144695 10.212321 12.378219 11.543044 12.560933 41 H 11.163372 9.420710 12.093969 10.500029 11.792789 42 H 9.247476 8.547085 10.396214 9.777051 10.636747 43 H 2.923156 4.302696 4.254192 5.302105 5.282167 44 H 9.916607 8.402496 10.679104 9.285018 10.390070 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339939 3.341165 0.000000 34 H 9.893806 2.573860 1.783483 0.000000 35 H 8.200740 3.061796 4.238095 4.687727 0.000000 36 H 9.943483 2.509400 4.736686 4.532746 1.778523 37 H 9.003749 2.491901 4.900989 4.835081 1.775137 38 H 8.697812 4.037876 2.548373 3.499531 3.434282 39 H 10.458427 4.277053 4.511722 4.671528 3.439445 40 H 13.925416 4.518386 6.127530 4.698698 6.488549 41 H 12.943041 5.762698 6.580689 6.223675 5.501805 42 H 11.942070 4.683697 3.643017 2.539146 6.703809 43 H 6.625248 5.171891 4.617360 5.172911 5.919774 44 H 11.413962 6.866882 4.775143 5.184956 7.118373 45 H 4.588771 6.832744 5.972498 6.974435 6.619811 46 H 4.605526 5.574611 4.396610 5.879922 3.792285 47 H 2.671225 8.955804 7.747504 9.034582 8.115532 48 H 2.672553 8.056062 6.631187 8.241829 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791468 0.000000 39 H 3.052551 4.605695 2.415214 0.000000 40 H 5.022559 6.229365 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751085 2.506493 4.295010 42 H 6.219099 6.998013 4.581574 5.354614 4.198472 43 H 6.846022 5.664850 6.588524 8.267685 9.343645 44 H 7.141364 8.294921 3.774558 4.628912 6.596022 45 H 7.947501 6.666702 7.464457 9.246998 11.185462 46 H 5.505019 4.936367 4.299008 5.911032 9.446105 47 H 9.679175 8.465169 8.829149 10.685877 13.288418 48 H 7.813027 7.194279 6.398716 7.991242 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138536 0.000000 43 H 10.425420 7.478799 0.000000 44 H 5.536325 4.164860 9.324062 0.000000 45 H 11.601785 9.278621 2.277365 10.372184 0.000000 46 H 8.396530 7.964882 4.766839 7.606852 4.292403 47 H 13.148092 11.227635 4.714403 11.628767 2.464818 48 H 10.444474 10.192811 6.321579 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890461 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959261753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3414 3141. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000197 -0.000002847 -0.000001511 2 9 -0.000000030 -0.000002267 -0.000000933 3 9 0.000000197 0.000001170 -0.000001358 4 8 -0.000000028 0.000001200 0.000000368 5 7 -0.000000215 -0.000001157 0.000002366 6 7 -0.000000013 -0.000000133 -0.000000758 7 7 -0.000000456 -0.000000045 0.000002696 8 7 -0.000000186 -0.000001253 0.000003722 9 7 -0.000000030 0.000002507 0.000001577 10 6 0.000000217 0.000000015 -0.000000158 11 6 0.000000084 -0.000000380 -0.000001712 12 6 -0.000000008 -0.000001361 0.000000966 13 6 0.000000138 0.000000355 -0.000000508 14 6 0.000000207 0.000000995 -0.000002787 15 6 0.000000309 -0.000001061 -0.000001661 16 6 -0.000000020 -0.000000830 -0.000000866 17 6 -0.000000053 0.000001811 -0.000000597 18 6 -0.000000114 -0.000000943 -0.000000946 19 6 -0.000000190 -0.000000580 -0.000001449 20 6 0.000000144 0.000002076 -0.000000603 21 6 -0.000000315 -0.000001610 0.000002745 22 6 0.000000045 -0.000002764 -0.000001170 23 6 0.000000198 0.000000919 -0.000001000 24 6 -0.000000008 -0.000000312 -0.000000302 25 6 -0.000000146 0.000000423 0.000004552 26 6 -0.000000042 -0.000001004 -0.000000414 27 6 0.000000019 0.000001178 0.000000194 28 6 -0.000000141 -0.000000359 0.000000261 29 6 -0.000000054 0.000001894 0.000000664 30 6 -0.000000022 0.000001157 0.000000639 31 6 0.000000242 0.000002102 0.000001014 32 1 0.000000048 -0.000001343 -0.000002194 33 1 -0.000000091 -0.000001279 0.000001429 34 1 -0.000000203 -0.000002430 0.000000554 35 1 0.000000240 0.000001897 -0.000002259 36 1 0.000000234 0.000001407 -0.000003007 37 1 0.000000281 0.000000657 -0.000003876 38 1 -0.000000042 0.000001488 0.000001520 39 1 0.000000182 0.000002713 -0.000000006 40 1 0.000000072 -0.000001514 -0.000001551 41 1 0.000000218 0.000003231 -0.000000505 42 1 -0.000000283 -0.000002938 0.000002238 43 1 -0.000000072 -0.000003524 -0.000001005 44 1 -0.000000263 0.000000940 0.000004992 45 1 -0.000000044 -0.000002207 -0.000000739 46 1 0.000000116 0.000001770 0.000000217 47 1 -0.000000014 -0.000000888 0.000000124 48 1 0.000000092 0.000003122 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000106 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.32D-11 DEPred=-1.27D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.00210178D-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= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 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2.11150 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00001 -0.00001 0.00615 D86 -3.12511 0.00000 0.00000 -0.00001 -0.00001 -3.12512 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00006 -0.00006 -2.95252 D90 0.18956 -0.00000 0.00000 -0.00005 -0.00005 0.18950 D91 0.19920 -0.00000 0.00000 -0.00006 -0.00006 0.19915 D92 -2.94196 -0.00000 0.00000 -0.00006 -0.00006 -2.94201 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00001 0.00001 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.963647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575319 2.611097 2 9 0 -3.549011 -0.892814 1.752688 3 9 0 -6.948417 -0.977023 -1.461307 4 8 0 -0.786731 0.285414 -1.240550 5 7 0 -2.176558 2.001757 0.771946 6 7 0 1.562161 -1.048767 0.241938 7 7 0 -1.970184 2.735652 -0.340516 8 7 0 -3.793199 3.475044 0.761730 9 7 0 8.674532 0.822580 -1.718226 10 6 0 -1.503635 -0.190099 -0.129161 11 6 0 -0.871361 -1.552373 0.278011 12 6 0 -1.367105 0.826938 1.029325 13 6 0 -2.977653 -0.400929 -0.488538 14 6 0 -0.777687 -2.496317 -0.923323 15 6 0 0.491054 -1.368111 0.894994 16 6 0 -3.933645 -0.747341 0.463662 17 6 0 -3.427267 -0.257173 -1.801623 18 6 0 2.658337 -0.942801 1.073572 19 6 0 -5.271767 -0.946236 0.173259 20 6 0 -4.761820 -0.448909 -2.146721 21 6 0 -3.273766 2.445900 1.406137 22 6 0 2.401156 -1.189196 2.394506 23 6 0 -5.660479 -0.789919 -1.148798 24 6 0 3.961472 -0.574991 0.488684 25 6 0 -2.963002 3.608066 -0.300673 26 6 0 5.147280 -0.667860 1.228121 27 6 0 4.015775 -0.122159 -0.835251 28 6 0 6.361352 -0.307374 0.665634 29 6 0 5.226183 0.239249 -1.407634 30 6 0 6.402977 0.149110 -0.656874 31 6 0 7.661379 0.522265 -1.245552 32 1 0 -1.530182 -1.985208 1.038806 33 1 0 -0.318842 1.128037 1.100264 34 1 0 -1.690818 0.404707 1.980767 35 1 0 -0.106676 -2.071771 -1.670574 36 1 0 -1.762973 -2.646173 -1.370764 37 1 0 -0.385895 -3.465423 -0.607145 38 1 0 -1.007184 1.226933 -1.351395 39 1 0 -2.700802 0.002988 -2.562552 40 1 0 -5.980665 -1.210141 0.947710 41 1 0 -5.109354 -0.338296 -3.166633 42 1 0 -3.640957 1.995483 2.317871 43 1 0 3.078613 -1.157083 3.234630 44 1 0 -3.084616 4.365049 -1.061729 45 1 0 5.127607 -1.037353 2.247929 46 1 0 3.095206 -0.057355 -1.403602 47 1 0 7.278720 -0.382124 1.238618 48 1 0 5.267629 0.592285 -2.431977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542664 4.240034 6.293556 0.000000 5 N 4.969743 3.350228 6.052371 2.987908 0.000000 6 N 2.561670 5.332051 8.679638 3.081413 4.854341 7 N 5.886823 4.476603 6.310541 2.866058 1.348616 8 N 7.035490 4.485511 5.892214 4.818891 2.187283 9 N 9.349408 12.822045 15.728354 9.488531 11.195426 10 C 3.804285 2.866833 5.660346 1.405436 2.463545 11 C 2.836916 3.127219 6.347193 2.385509 3.818292 12 C 3.566920 2.870804 6.372484 2.404665 1.449709 13 C 4.982553 2.364634 4.128575 2.415932 2.829041 14 C 3.956144 4.172829 6.377742 2.799776 5.006341 15 C 1.746748 4.157364 7.813503 2.987880 4.299686 16 C 5.211772 1.353032 3.584286 3.724781 3.277184 17 C 6.212556 3.612754 3.610054 2.753477 3.645586 18 C 2.536694 6.244587 9.935617 4.328067 5.669003 19 C 6.519907 2.337806 2.341775 4.861210 4.316180 20 C 7.362217 4.107718 2.351574 4.142670 4.605211 21 C 5.809634 3.367918 5.782880 4.225872 1.342880 22 C 1.716806 5.992017 10.115672 5.054773 5.811226 23 C 7.466641 3.589917 1.338452 4.991811 4.860085 24 C 3.983417 7.622734 11.090075 5.126010 6.662977 25 C 7.005426 4.981729 6.184953 4.081610 2.085482 26 C 4.705203 8.715002 12.394938 6.497350 7.808556 27 C 4.970299 8.032268 11.015273 4.836781 6.740852 28 C 6.079881 9.986978 13.495267 7.421591 8.845297 29 C 6.288642 9.395384 12.235321 6.015412 7.915653 30 C 6.759825 10.292408 13.422928 7.214649 8.892819 31 C 8.194245 11.690369 14.688108 8.451430 10.151068 32 H 2.793708 2.403877 6.051799 3.302107 4.047827 33 H 3.273686 3.865682 7.412435 2.531471 2.079011 34 H 3.199757 2.277820 6.434236 3.347908 2.061009 35 H 4.393190 4.995831 6.931932 2.490726 5.181114 36 H 4.824823 4.002518 5.448218 3.092606 5.134736 37 H 3.899058 4.710884 7.070248 3.825003 5.915946 38 H 5.158978 4.537571 6.337803 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343314 3.922855 40 H 6.935418 2.581012 2.606578 5.831133 4.981808 41 H 8.315984 5.190557 2.588100 4.773246 5.439628 42 H 5.661322 2.944512 5.835861 4.871683 2.129410 43 H 2.453881 6.796425 11.073643 6.086782 6.607563 44 H 7.963906 5.981784 6.605024 4.685688 3.126034 45 H 4.432968 8.691943 12.632990 6.992753 8.047704 46 H 4.894654 7.403093 10.085806 3.900450 6.063369 47 H 6.784591 10.851951 14.493271 8.464241 9.762322 48 H 7.113976 9.871681 12.354622 6.178101 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209467 0.000000 8 N 7.029575 2.255001 0.000000 9 N 7.611176 10.902656 12.985764 0.000000 10 C 3.205328 2.970246 4.412376 10.351122 0.000000 11 C 2.485347 4.469580 5.834898 10.037403 1.556069 12 C 3.566349 2.425564 3.601389 10.410741 1.547609 13 C 4.643619 3.297733 4.153486 11.780600 1.531774 14 C 2.987996 5.397705 6.898541 10.049447 2.544864 15 C 1.294501 4.942171 6.467513 8.865515 2.532862 16 C 5.508530 4.078373 4.235222 12.891525 2.562598 17 C 5.449510 3.635234 4.542480 12.150159 2.549900 18 C 1.380016 6.078969 7.825401 6.863331 4.397173 19 C 6.835042 4.971993 4.698954 14.184699 3.855129 20 C 6.786624 4.604024 4.979430 13.503180 3.841003 21 C 6.079001 2.198654 1.320684 12.456269 3.526896 22 C 2.314559 6.480231 7.924085 7.766406 4.755469 23 C 7.359870 5.167325 5.032570 14.436653 4.321898 24 C 2.458056 6.843425 8.752842 5.388562 5.513371 25 C 6.515951 1.322264 1.354851 12.049921 4.072496 26 C 3.737744 8.043806 9.864752 4.831551 6.804788 27 C 2.835342 6.651583 8.744729 4.834893 5.564806 28 C 4.874568 8.926748 10.836550 3.508616 7.905913 29 C 4.219612 7.691454 9.824752 3.511105 6.863620 30 C 5.067176 8.769270 10.818330 2.596150 7.931459 31 C 6.471570 9.923969 11.998143 1.157623 9.260198 32 H 3.327838 4.937879 5.917125 10.937142 2.141791 33 H 3.002228 2.717941 4.206447 9.429633 2.157013 34 H 3.964592 3.301471 3.915741 11.013521 2.200143 35 H 2.736650 5.324756 7.090395 9.246034 2.805019 36 H 4.026044 5.483465 6.792543 11.004295 2.764260 37 H 3.218088 6.405809 7.851981 10.085277 3.493645 38 H 3.784053 2.055597 4.157063 9.697097 1.936053 39 H 5.210010 3.597040 4.929437 11.436033 2.718802 40 H 7.577491 5.771722 5.174027 15.033761 4.716348 41 H 7.525439 5.224029 5.630796 13.908308 4.716928 42 H 6.375688 3.225888 2.152638 13.012957 3.915722 43 H 3.356719 7.309268 8.648331 7.730729 5.766033 44 H 7.252689 2.101676 2.149233 12.298685 4.911065 45 H 4.091031 8.444777 10.106992 5.636525 7.095193 46 H 2.457830 5.881260 8.038447 5.657045 4.774008 47 H 5.840961 9.887184 11.734246 3.484614 8.890300 48 H 4.855241 7.832890 10.030386 3.488477 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899265 3.069127 0.000000 15 C 1.506916 2.879069 3.857659 2.487736 0.000000 16 C 3.171770 3.063569 1.393056 3.865581 4.488805 17 C 3.540491 3.665219 1.395354 3.578471 4.884585 18 C 3.669232 4.397512 5.873516 4.266997 2.215828 19 C 4.443191 4.373028 2.449141 4.878729 5.823142 20 C 4.715149 4.820699 2.436212 4.643479 6.139190 21 C 4.799001 2.529502 3.432479 6.006855 5.383477 22 C 3.914182 4.486459 6.153446 4.777196 2.434961 23 C 5.054975 5.078534 2.790128 5.177287 6.507900 24 C 4.935173 5.536373 7.009758 5.305175 3.583004 25 C 5.598211 3.471376 4.013421 6.513585 6.174339 26 C 6.157038 6.686640 8.308593 6.563322 4.720356 27 C 5.212386 5.775191 7.007565 5.349922 4.119442 28 C 7.349314 7.819717 9.410519 7.634273 5.969770 29 C 6.575055 7.053764 8.279945 6.615461 5.505192 30 C 7.528947 7.979780 9.398250 7.657102 6.297704 31 C 8.912520 9.315654 10.705809 8.968472 7.718096 32 H 1.095536 2.816886 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176289 2.632266 34 H 2.720487 1.090097 2.898700 4.205174 3.013694 35 H 2.156734 4.156999 3.525823 1.090357 2.726638 36 H 2.170214 4.240240 2.700906 1.092451 3.442055 37 H 2.163085 4.697357 4.015270 1.092078 2.724734 38 H 3.224586 2.440771 2.697630 3.754798 3.745028 39 H 3.719516 3.919084 2.131040 3.554148 4.901273 40 H 5.164359 5.043935 3.425742 5.676794 6.473861 41 H 5.594652 5.741799 3.423487 5.334120 6.994419 42 H 4.941556 2.862909 3.749492 6.235377 5.514695 43 H 4.949762 5.344541 7.149273 5.826935 3.494837 44 H 6.458273 4.454277 4.801514 7.240126 7.034437 45 H 6.335096 6.865993 8.578376 6.859877 4.841225 46 H 4.560324 5.158811 6.151016 4.602010 3.712577 47 H 8.289516 8.732464 10.400798 8.605201 6.867507 48 H 7.044913 7.487013 8.529250 6.954232 6.142275 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765457 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394185 4.197605 6.839864 4.125358 4.818405 22 C 6.637251 7.242008 1.368108 7.991665 8.513460 23 C 2.363006 2.386888 8.611910 1.386855 1.385542 24 C 7.897037 7.742091 1.474970 9.246080 9.113565 25 C 4.527243 4.172345 7.361955 5.128028 4.806526 26 C 9.113392 9.103344 2.508848 10.476009 10.470328 27 C 8.079066 7.506729 2.481873 9.378413 8.881042 28 C 10.306373 10.094896 3.779219 11.661047 11.474072 29 C 9.400934 8.676627 3.761310 10.682300 10.038925 30 C 10.435755 9.905009 4.267205 11.755362 11.279626 31 C 11.788888 11.129906 5.705715 13.093348 12.493644 32 H 2.764008 3.827933 4.316423 3.978454 4.790750 33 H 4.121785 4.472367 3.626662 5.449166 5.724485 34 H 2.942635 4.214240 4.642621 4.232650 5.214967 35 H 4.577638 3.786326 4.055885 5.598635 4.952854 36 H 3.417967 2.943270 5.331439 4.193498 3.797784 37 H 4.595772 4.579256 4.296019 5.552213 5.533386 38 H 3.969429 2.874384 4.901454 5.023336 4.187874 39 H 3.352740 1.083720 6.544943 3.872409 2.150564 40 H 2.153782 3.871281 8.644053 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323679 4.700038 7.061366 3.989062 5.211907 43 H 7.551021 8.276482 2.211950 8.896363 9.535871 44 H 5.402240 4.693590 8.106435 5.875250 5.211949 45 H 9.239806 9.497022 2.735937 10.604694 10.837896 46 H 7.305306 6.537660 2.666694 8.560539 7.901797 47 H 11.245046 11.129997 4.657203 12.608248 12.507581 48 H 9.738725 8.759003 4.631821 10.965088 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811427 0.000000 23 C 4.763887 8.815009 0.000000 24 C 7.894059 2.538501 9.762657 0.000000 25 C 2.088158 7.684524 5.228572 8.128308 0.000000 26 C 8.980045 3.028769 11.066721 1.400548 9.295022 27 C 8.047121 3.765222 9.704335 1.400289 7.931184 28 C 10.048102 4.410188 12.167556 2.421230 10.159133 29 C 9.221483 4.947474 10.938263 2.420435 8.923958 30 C 10.157293 5.207355 12.109944 2.792414 9.990636 31 C 11.415306 6.621863 13.386676 4.230941 11.103712 32 H 4.775954 4.234026 4.824281 5.696455 5.927216 33 H 3.249907 3.800398 6.104910 4.647087 3.886483 34 H 2.646204 4.410891 5.194181 5.927436 4.133392 35 H 6.317116 4.857266 5.723646 4.842785 6.503520 36 H 5.993570 5.800001 4.322673 6.365266 6.457606 37 H 6.880177 4.686019 5.939103 5.334326 7.534563 38 H 3.771904 5.611260 5.075618 5.596459 3.255616 39 H 4.695381 7.212746 3.374477 7.350509 4.263969 40 H 4.572100 8.505797 2.162048 9.972973 5.820642 41 H 5.659625 9.383926 2.139944 9.782497 5.328633 42 H 1.081186 6.830460 4.884130 8.231049 3.149097 43 H 7.528452 1.079716 9.783710 2.942531 8.467947 44 H 3.131976 8.537500 5.763362 8.743863 1.080287 45 H 9.133714 2.734607 11.312904 2.160692 9.671259 46 H 7.397616 4.023481 8.789971 2.144554 7.166146 47 H 10.926149 5.077211 13.163925 3.406425 11.098824 48 H 9.545807 5.889421 11.089661 3.405707 9.021123 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808799 6.143344 8.076551 7.522083 8.388423 33 H 5.755005 4.908983 6.846480 6.150349 7.016315 34 H 6.962504 6.385354 8.189876 7.704124 8.516571 35 H 6.162585 4.636093 7.099742 5.818018 6.952372 36 H 7.643267 6.328614 8.696065 7.561437 8.660600 37 H 6.466111 5.532102 7.557683 6.772060 7.691301 38 H 6.936971 5.226526 7.792164 6.311382 7.520275 39 H 8.741375 6.936255 9.624974 8.014159 9.302244 40 H 11.144679 10.212320 12.378204 11.543042 12.560925 41 H 11.163378 9.420724 12.093978 10.500045 11.792803 42 H 9.247381 8.547054 10.396115 9.777009 10.636672 43 H 2.923149 4.302705 4.254189 5.302114 5.282172 44 H 9.916537 8.402493 10.679027 9.285002 10.390018 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339888 3.341170 0.000000 34 H 9.893762 2.573867 1.783483 0.000000 35 H 8.200752 3.061796 4.238080 4.687722 0.000000 36 H 9.943495 2.509401 4.736682 4.532752 1.778523 37 H 9.003768 2.491902 4.900981 4.835081 1.775137 38 H 8.697800 4.037875 2.548377 3.499531 3.434274 39 H 10.458438 4.277038 4.511728 4.671531 3.439439 40 H 13.925408 4.518388 6.127527 4.698694 6.488571 41 H 12.943057 5.762682 6.580695 6.223678 5.501810 42 H 11.941990 4.683726 3.643004 2.539144 6.703833 43 H 6.625254 5.171887 4.617358 5.172893 5.919775 44 H 11.413903 6.866897 4.775140 5.184956 7.118389 45 H 4.588770 6.832756 5.972425 6.974370 6.619849 46 H 4.605526 5.574602 4.396615 5.879922 3.792254 47 H 2.671226 8.955811 7.747430 9.034516 8.115564 48 H 2.672554 8.056055 6.631169 8.241812 6.046493 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946207 4.791462 0.000000 39 H 3.052530 4.605679 2.415220 0.000000 40 H 5.022592 6.229391 5.996727 4.954909 0.000000 41 H 4.444064 6.216185 4.751087 2.506494 4.295011 42 H 6.219150 6.998045 4.581587 5.354667 4.198524 43 H 6.846020 5.664846 6.588542 8.267691 9.343625 44 H 7.141392 8.294940 3.774573 4.628969 6.596036 45 H 7.947537 6.666759 7.464435 9.247001 11.185443 46 H 5.504994 4.936328 4.299037 5.911050 9.446111 47 H 9.679205 8.465217 8.829124 10.685881 13.288398 48 H 7.813012 7.194258 6.398727 7.991258 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138607 0.000000 43 H 10.425420 7.478752 0.000000 44 H 5.536392 4.164859 9.324057 0.000000 45 H 11.601790 9.278507 2.277344 10.372097 0.000000 46 H 8.396547 7.964885 4.766852 7.606888 4.292404 47 H 13.148099 11.227517 4.714395 11.628671 2.464816 48 H 10.444494 10.192787 6.321591 9.266678 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890443 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953234211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3002 212. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000164 -0.000003161 -0.000001756 2 9 -0.000000027 -0.000002276 -0.000001307 3 9 0.000000122 0.000001170 -0.000001358 4 8 0.000000183 0.000001537 0.000000422 5 7 -0.000000024 -0.000001018 0.000002296 6 7 0.000000245 -0.000000248 -0.000001310 7 7 0.000000178 0.000000653 0.000003568 8 7 -0.000000298 -0.000000988 0.000004144 9 7 0.000000130 0.000002690 0.000001468 10 6 -0.000000251 0.000000049 -0.000000169 11 6 0.000000102 -0.000000494 -0.000001691 12 6 -0.000000354 -0.000001274 0.000001034 13 6 0.000000042 0.000000324 -0.000000482 14 6 0.000000253 0.000000981 -0.000002753 15 6 -0.000000334 -0.000000927 -0.000001092 16 6 -0.000000098 -0.000000875 -0.000000956 17 6 0.000000254 0.000001761 -0.000000139 18 6 0.000000075 -0.000001242 -0.000000732 19 6 0.000000405 -0.000000576 -0.000000968 20 6 0.000000092 0.000002108 -0.000000642 21 6 -0.000000380 -0.000002110 0.000002781 22 6 -0.000000157 -0.000002309 -0.000001043 23 6 -0.000000016 0.000000868 -0.000001277 24 6 -0.000000009 -0.000000269 -0.000000359 25 6 -0.000000503 -0.000000320 0.000003540 26 6 -0.000000061 -0.000001149 -0.000000273 27 6 0.000000064 0.000001221 0.000000285 28 6 0.000000184 -0.000000272 0.000000042 29 6 0.000000085 0.000002028 0.000000630 30 6 -0.000000014 0.000001236 0.000000678 31 6 -0.000000157 0.000001686 0.000001257 32 1 0.000000095 -0.000001283 -0.000002275 33 1 -0.000000216 -0.000001339 0.000001331 34 1 -0.000000053 -0.000002367 0.000000429 35 1 0.000000206 0.000001865 -0.000002238 36 1 0.000000256 0.000001458 -0.000002996 37 1 0.000000241 0.000000631 -0.000003834 38 1 -0.000000027 0.000001428 0.000001412 39 1 0.000000080 0.000002723 -0.000000035 40 1 -0.000000037 -0.000001529 -0.000001642 41 1 0.000000154 0.000003251 -0.000000579 42 1 -0.000000218 -0.000002922 0.000002212 43 1 -0.000000140 -0.000003489 -0.000001058 44 1 -0.000000219 0.000000998 0.000004902 45 1 -0.000000074 -0.000002245 -0.000000856 46 1 0.000000041 0.000001813 0.000000230 47 1 -0.000000077 -0.000000929 0.000000024 48 1 0.000000093 0.000003129 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000089 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= 4.05D-11 DEPred=-5.96D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.47969557D-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= 2.99135041D-03 Quartic linear search produced a step of -0.73301. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 0.00000 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2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00001 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 0.00000 -0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00002 -0.00000 -0.00002 3.02913 D9 0.01535 -0.00000 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-0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.376774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575277 2.611112 2 9 0 -3.549016 -0.892824 1.752686 3 9 0 -6.948405 -0.977024 -1.461327 4 8 0 -0.786722 0.285425 -1.240532 5 7 0 -2.176571 2.001761 0.771955 6 7 0 1.562167 -1.048769 0.241943 7 7 0 -1.970189 2.735660 -0.340503 8 7 0 -3.793248 3.475009 0.761700 9 7 0 8.674538 0.822552 -1.718245 10 6 0 -1.503632 -0.190092 -0.129148 11 6 0 -0.871357 -1.552364 0.278028 12 6 0 -1.367114 0.826946 1.029338 13 6 0 -2.977648 -0.400925 -0.488534 14 6 0 -0.777684 -2.496312 -0.923303 15 6 0 0.491059 -1.368097 0.895006 16 6 0 -3.933644 -0.747346 0.463658 17 6 0 -3.427256 -0.257163 -1.801621 18 6 0 2.658343 -0.942791 1.073574 19 6 0 -5.271763 -0.946243 0.173248 20 6 0 -4.761806 -0.448900 -2.146727 21 6 0 -3.273806 2.445877 1.406118 22 6 0 2.401163 -1.189160 2.394514 23 6 0 -5.660469 -0.789919 -1.148811 24 6 0 3.961478 -0.574993 0.488681 25 6 0 -2.963030 3.608049 -0.300685 26 6 0 5.147294 -0.667907 1.228102 27 6 0 4.015775 -0.122125 -0.835242 28 6 0 6.361366 -0.307427 0.665610 29 6 0 5.226182 0.239275 -1.407629 30 6 0 6.402983 0.149094 -0.656885 31 6 0 7.661385 0.522241 -1.245568 32 1 0 -1.530176 -1.985196 1.038825 33 1 0 -0.318852 1.128051 1.100281 34 1 0 -1.690827 0.404714 1.980780 35 1 0 -0.106674 -2.071769 -1.670556 36 1 0 -1.762971 -2.646170 -1.370742 37 1 0 -0.385892 -3.465417 -0.607121 38 1 0 -1.007178 1.226943 -1.351379 39 1 0 -2.700787 0.003005 -2.562546 40 1 0 -5.980665 -1.210154 0.947693 41 1 0 -5.109335 -0.338282 -3.166640 42 1 0 -3.641007 1.995452 2.317844 43 1 0 3.078620 -1.157029 3.234637 44 1 0 -3.084643 4.365029 -1.061744 45 1 0 5.127625 -1.037432 2.247897 46 1 0 3.095200 -0.057290 -1.403581 47 1 0 7.278739 -0.382211 1.238581 48 1 0 5.267623 0.592339 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542649 4.240034 6.293557 0.000000 5 N 4.969730 3.350232 6.052364 2.987908 0.000000 6 N 2.561670 5.332058 8.679637 3.081409 4.854359 7 N 5.886805 4.476609 6.310540 2.866060 1.348617 8 N 7.035483 4.485494 5.892152 4.818877 2.187283 9 N 9.349406 12.822057 15.728345 9.488528 11.195454 10 C 3.804278 2.866832 5.660345 1.405436 2.463544 11 C 2.836917 3.127213 6.347194 2.385509 3.818291 12 C 3.566907 2.870808 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829039 14 C 3.956150 4.172813 6.377735 2.799782 5.006341 15 C 1.746748 4.157368 7.813506 2.987873 4.299690 16 C 5.211778 1.353032 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610054 2.753478 3.645579 18 C 2.536693 6.244597 9.935618 4.328057 5.669017 19 C 6.519915 2.337806 2.341775 4.861211 4.316178 20 C 7.362221 4.107718 2.351574 4.142671 4.605203 21 C 5.809629 3.367903 5.782834 4.225861 1.342880 22 C 1.716806 5.992027 10.115678 5.054757 5.811224 23 C 7.466648 3.589918 1.338451 4.991812 4.860079 24 C 3.983416 7.622745 11.090073 5.126002 6.662998 25 C 7.005413 4.981723 6.184917 4.081600 2.085482 26 C 4.705203 8.715020 12.394939 6.497348 7.808597 27 C 4.970296 8.032273 11.015265 4.836769 6.740854 28 C 6.079880 9.986995 13.495266 7.421590 8.845338 29 C 6.288640 9.395389 12.235311 6.015403 7.915661 30 C 6.759823 10.292420 13.422922 7.214644 8.892846 31 C 8.194243 11.690382 14.688101 8.451427 10.151096 32 H 2.793711 2.403870 6.051808 3.302107 4.047823 33 H 3.273668 3.865685 7.412432 2.531467 2.079010 34 H 3.199748 2.277827 6.434239 3.347908 2.061010 35 H 4.393194 4.995819 6.931920 2.490732 5.181117 36 H 4.824829 4.002497 5.448209 3.092615 5.134733 37 H 3.899070 4.710867 7.070243 3.825008 5.915945 38 H 5.158961 4.537572 6.337802 0.973316 2.544871 39 H 6.411974 4.488120 4.496153 2.343316 3.922846 40 H 6.935430 2.581013 2.606577 5.831134 4.981809 41 H 8.315988 5.190557 2.588100 4.773247 5.439618 42 H 5.661322 2.944487 5.835806 4.871671 2.129410 43 H 2.453881 6.796436 11.073649 6.086762 6.607555 44 H 7.963890 5.981778 6.604987 4.685678 3.126034 45 H 4.432968 8.691964 12.632992 6.992752 8.047755 46 H 4.894651 7.403090 10.085794 3.900430 6.063350 47 H 6.784592 10.851972 14.493272 8.464242 9.762374 48 H 7.113973 9.871683 12.354610 6.178091 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611177 10.902677 12.985813 0.000000 10 C 3.205333 2.970248 4.412359 10.351127 0.000000 11 C 2.485347 4.469582 5.834883 10.037403 1.556069 12 C 3.566368 2.425563 3.601387 10.410764 1.547609 13 C 4.643621 3.297735 4.153451 11.780600 1.531774 14 C 2.987990 5.397709 6.898517 10.049443 2.544865 15 C 1.294501 4.942171 6.467513 8.865515 2.532861 16 C 5.508534 4.078378 4.235188 12.891530 2.562598 17 C 5.449507 3.635230 4.542429 12.150150 2.549900 18 C 1.380016 6.078974 7.825423 6.863330 4.397174 19 C 6.835044 4.971996 4.698909 14.184700 3.855128 20 C 6.786621 4.604020 4.979369 13.503168 3.841003 21 C 6.079020 2.198654 1.320684 12.456315 3.526881 22 C 2.314560 6.480220 7.924095 7.766403 4.755464 23 C 7.359869 5.167324 5.032512 14.436647 4.321898 24 C 2.458056 6.843438 8.752875 5.388561 5.513374 25 C 6.515965 1.322263 1.354851 12.049957 4.072485 26 C 3.737740 8.043839 9.864814 4.831551 6.804796 27 C 2.835347 6.651576 8.744737 4.834893 5.564804 28 C 4.874566 8.926782 10.836615 3.508616 7.905922 29 C 4.219616 7.691453 9.824768 3.511104 6.863620 30 C 5.067176 8.769289 10.818374 2.596150 7.931464 31 C 6.471571 9.923990 11.998190 1.157623 9.260203 32 H 3.327837 4.937879 5.917105 10.937142 2.141791 33 H 3.002253 2.717936 4.206456 9.429660 2.157012 34 H 3.964611 3.301471 3.915742 11.013545 2.200144 35 H 2.736642 5.324763 7.090376 9.246030 2.805020 36 H 4.026039 5.483469 6.792508 11.004290 2.764260 37 H 3.218079 6.405813 7.851958 10.085270 3.493645 38 H 3.784055 2.055599 4.157052 9.697100 1.936053 39 H 5.210006 3.597034 4.929390 11.436019 2.718803 40 H 7.577495 5.771726 5.173987 15.033766 4.716348 41 H 7.525435 5.224023 5.630730 13.908291 4.716928 42 H 6.375709 3.225888 2.152638 13.013008 3.915705 43 H 3.356719 7.309249 8.648338 7.730723 5.766026 44 H 7.252700 2.101676 2.149233 12.298719 4.911055 45 H 4.091024 8.444821 10.107070 5.636526 7.095203 46 H 2.457839 5.881230 8.038425 5.657045 4.774000 47 H 5.840958 9.887229 11.734328 3.484613 8.890312 48 H 4.855247 7.832876 10.030386 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171768 3.063571 1.393056 3.865569 4.488807 17 C 3.540495 3.665216 1.395354 3.578472 4.884585 18 C 3.669232 4.397526 5.873517 4.266993 2.215827 19 C 4.443189 4.373028 2.449141 4.878717 5.823145 20 C 4.715152 4.820697 2.436212 4.643478 6.139191 21 C 4.798987 2.529501 3.432448 6.006835 5.383479 22 C 3.914182 4.486457 6.153445 4.777199 2.434962 23 C 5.054976 5.078532 2.790128 5.177280 6.507902 24 C 4.935173 5.536392 7.009759 5.305170 3.583005 25 C 5.598202 3.471375 4.013399 6.513572 6.174337 26 C 6.157034 6.686673 8.308598 6.563305 4.720354 27 C 5.212390 5.775196 7.007560 5.349932 4.119445 28 C 7.349311 7.819750 9.410524 7.634258 5.969769 29 C 6.575059 7.053774 8.279941 6.615469 5.505195 30 C 7.528948 7.979802 9.398250 7.657097 6.297704 31 C 8.912521 9.315677 10.705809 8.968467 7.718096 32 H 1.095536 2.816882 2.633993 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632271 34 H 2.720488 1.090097 2.898703 4.205174 3.013701 35 H 2.156734 4.157004 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440771 2.697630 3.754803 3.745022 39 H 3.719522 3.919081 2.131040 3.554157 4.901272 40 H 5.164357 5.043937 3.425743 5.676781 6.473866 41 H 5.594657 5.741795 3.423487 5.334122 6.994420 42 H 4.941539 2.862908 3.749458 6.235351 5.514699 43 H 4.949763 5.344534 7.149271 5.826940 3.494838 44 H 6.458263 4.454275 4.801493 7.240113 7.034434 45 H 6.335087 6.866034 8.578382 6.859849 4.841218 46 H 4.560332 5.158799 6.151006 4.602035 3.712582 47 H 8.289511 8.732503 10.400805 8.605180 6.867504 48 H 7.044919 7.487014 8.529243 6.954248 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765453 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394155 4.197566 6.839887 4.125321 4.818360 22 C 6.637257 7.242005 1.368108 7.991672 8.513459 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742086 1.474970 9.246084 9.113560 25 C 4.527226 4.172311 7.361968 5.128005 4.806486 26 C 9.113403 9.103342 2.508847 10.476017 10.470325 27 C 8.079065 7.506719 2.481873 9.378410 8.881031 28 C 10.306383 10.094893 3.779219 11.661054 11.474067 29 C 9.400934 8.676616 3.761310 10.682297 10.038913 30 C 10.435760 9.905002 4.267204 11.755364 11.279617 31 C 11.788893 11.129898 5.705714 13.093350 12.493634 32 H 2.764010 3.827943 4.316423 3.978457 4.790761 33 H 4.121786 4.472362 3.626678 5.449166 5.724481 34 H 2.942640 4.214241 4.642637 4.232654 5.214968 35 H 4.577626 3.786322 4.055880 5.598621 4.952847 36 H 3.417949 2.943273 5.331436 4.193480 3.797784 37 H 4.595761 4.579259 4.296015 5.552202 5.533388 38 H 3.969430 2.874380 4.901448 5.023336 4.187871 39 H 3.352741 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323640 4.699996 7.061395 3.989014 5.211857 43 H 7.551027 8.276477 2.211949 8.896372 9.535870 44 H 5.402225 4.693555 8.106444 5.875228 5.211908 45 H 9.239819 9.497021 2.735936 10.604704 10.837894 46 H 7.305299 6.537646 2.666694 8.560531 7.901783 47 H 11.245059 11.129995 4.657203 12.608258 12.507578 48 H 9.738721 8.758990 4.631821 10.965082 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763843 8.815014 0.000000 24 C 7.894092 2.538500 9.762656 0.000000 25 C 2.088158 7.684522 5.228539 8.128330 0.000000 26 C 8.980104 3.028771 11.066723 1.400548 9.295070 27 C 8.047131 3.765217 9.704328 1.400289 7.931183 28 C 10.048162 4.410189 12.167557 2.421230 10.159184 29 C 9.221501 4.947470 10.938255 2.420434 8.923965 30 C 10.157335 5.207353 12.109939 2.792413 9.990668 31 C 11.415351 6.621860 13.386670 4.230940 11.103747 32 H 4.775936 4.234028 4.824289 5.696455 5.927204 33 H 3.249916 3.800394 6.104908 4.647111 3.886485 34 H 2.646206 4.410895 5.194184 5.927457 4.133393 35 H 6.317102 4.857267 5.723635 4.842779 6.503510 36 H 5.993540 5.800004 4.322663 6.365261 6.457586 37 H 6.880158 4.686026 5.939098 5.334319 7.534551 38 H 3.771896 5.611244 5.075617 5.596458 3.255608 39 H 4.695345 7.212738 3.374477 7.350500 4.263933 40 H 4.572068 8.505808 2.162048 9.972980 5.820623 41 H 5.659578 9.383923 2.139944 9.782487 5.328589 42 H 1.081186 6.830480 4.884078 8.231088 3.149098 43 H 7.528461 1.079716 9.783715 2.942529 8.467939 44 H 3.131976 8.537494 5.763328 8.743882 1.080287 45 H 9.133788 2.734614 11.312907 2.160692 9.671321 46 H 7.397600 4.023474 8.789960 2.144554 7.166117 47 H 10.926224 5.077213 13.163927 3.406425 11.098889 48 H 9.545810 5.889416 11.089650 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522087 8.388423 33 H 5.755046 4.908990 6.846521 6.150361 7.016342 34 H 6.962538 6.385362 8.189910 7.704136 8.516595 35 H 6.162566 4.636102 7.099726 5.818025 6.952367 36 H 7.643251 6.328623 8.696051 7.561443 8.660595 37 H 6.466085 5.532116 7.557660 6.772070 7.691293 38 H 6.936980 5.226513 7.792173 6.311373 7.520277 39 H 8.741368 6.936241 9.624966 8.014144 9.302232 40 H 11.144691 10.212320 12.378215 11.543042 12.560930 41 H 11.163371 9.420710 12.093968 10.500029 11.792789 42 H 9.247445 8.547069 10.396181 9.777032 10.636719 43 H 2.923155 4.302697 4.254191 5.302105 5.282167 44 H 9.916583 8.402487 10.679077 9.285004 10.390047 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339916 3.341166 0.000000 34 H 9.893787 2.573861 1.783483 0.000000 35 H 8.200747 3.061797 4.238090 4.687725 0.000000 36 H 9.943490 2.509401 4.736685 4.532748 1.778523 37 H 9.003760 2.491902 4.900986 4.835080 1.775137 38 H 8.697804 4.037876 2.548373 3.499531 3.434280 39 H 10.458425 4.277049 4.511723 4.671531 3.439441 40 H 13.925413 4.518390 6.127529 4.698700 6.488557 41 H 12.943041 5.762695 6.580689 6.223679 5.501805 42 H 11.942040 4.683702 3.643015 2.539145 6.703815 43 H 6.625248 5.171890 4.617346 5.172893 5.919778 44 H 11.413936 6.866886 4.775142 5.184956 7.118379 45 H 4.588771 6.832746 5.972475 6.974412 6.619820 46 H 4.605526 5.574609 4.396602 5.879915 3.792281 47 H 2.671226 8.955805 7.747478 9.034558 8.115542 48 H 2.672554 8.056062 6.631172 8.241817 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052544 4.605689 2.415214 0.000000 40 H 5.022571 6.229377 5.996728 4.954909 0.000000 41 H 4.444069 6.216190 4.751083 2.506493 4.295010 42 H 6.219111 6.998020 4.581578 5.354630 4.198479 43 H 6.846025 5.664857 6.588521 8.267681 9.343639 44 H 7.141374 8.294927 3.774565 4.628932 6.596018 45 H 7.947510 6.666717 7.464448 9.246995 11.185458 46 H 5.505017 4.936363 4.299009 5.911032 9.446105 47 H 9.679184 8.465185 8.829139 10.685874 13.288412 48 H 7.813027 7.194280 6.398712 7.991241 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138556 0.000000 43 H 10.425416 7.478772 0.000000 44 H 5.536344 4.164859 9.324046 0.000000 45 H 11.601783 9.278587 2.277362 10.372158 0.000000 46 H 8.396531 7.964875 4.766840 7.606853 4.292403 47 H 13.148091 11.227597 4.714401 11.628735 2.464818 48 H 10.444476 10.192796 6.321580 9.266663 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962959609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000002994 -0.000001659 2 9 -0.000000027 -0.000002289 -0.000001147 3 9 0.000000089 0.000001151 -0.000001386 4 8 0.000000018 0.000001403 0.000000347 5 7 -0.000000434 -0.000001248 0.000002140 6 7 -0.000000006 -0.000000068 -0.000001053 7 7 -0.000000095 0.000000310 0.000003157 8 7 -0.000000290 -0.000001143 0.000003902 9 7 0.000000054 0.000002562 0.000001524 10 6 -0.000000000 0.000000022 -0.000000133 11 6 0.000000121 -0.000000495 -0.000001699 12 6 -0.000000083 -0.000001226 0.000001040 13 6 0.000000047 0.000000320 -0.000000445 14 6 0.000000227 0.000001006 -0.000002736 15 6 -0.000000021 -0.000001038 -0.000001384 16 6 0.000000047 -0.000000788 -0.000000918 17 6 0.000000114 0.000001766 -0.000000372 18 6 0.000000027 -0.000001080 -0.000000764 19 6 0.000000026 -0.000000604 -0.000001251 20 6 0.000000136 0.000002114 -0.000000652 21 6 -0.000000111 -0.000001805 0.000002945 22 6 -0.000000051 -0.000002603 -0.000001056 23 6 0.000000166 0.000000895 -0.000001058 24 6 0.000000014 -0.000000314 -0.000000319 25 6 -0.000000269 0.000000089 0.000004000 26 6 0.000000004 -0.000000981 -0.000000288 27 6 0.000000063 0.000001131 0.000000175 28 6 0.000000036 -0.000000291 0.000000025 29 6 0.000000167 0.000001978 0.000000684 30 6 0.000000032 0.000001183 0.000000633 31 6 -0.000000137 0.000001896 0.000001212 32 1 0.000000052 -0.000001314 -0.000002278 33 1 -0.000000171 -0.000001278 0.000001446 34 1 -0.000000168 -0.000002413 0.000000469 35 1 0.000000221 0.000001879 -0.000002262 36 1 0.000000251 0.000001436 -0.000002995 37 1 0.000000269 0.000000650 -0.000003862 38 1 0.000000012 0.000001459 0.000001477 39 1 0.000000115 0.000002725 -0.000000011 40 1 0.000000031 -0.000001534 -0.000001578 41 1 0.000000184 0.000003248 -0.000000542 42 1 -0.000000285 -0.000002948 0.000002194 43 1 -0.000000098 -0.000003524 -0.000001051 44 1 -0.000000254 0.000000985 0.000004937 45 1 -0.000000070 -0.000002222 -0.000000797 46 1 0.000000051 0.000001803 0.000000206 47 1 -0.000000081 -0.000000919 0.000000075 48 1 0.000000067 0.000003106 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000032 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -4.77D-11 DEPred=-3.38D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.66669854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Quartic linear search produced a step of -0.13754. Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.246213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575276 2.611111 2 9 0 -3.549013 -0.892832 1.752683 3 9 0 -6.948404 -0.977030 -1.461328 4 8 0 -0.786723 0.285431 -1.240531 5 7 0 -2.176576 2.001761 0.771957 6 7 0 1.562168 -1.048765 0.241943 7 7 0 -1.970195 2.735662 -0.340501 8 7 0 -3.793251 3.475011 0.761706 9 7 0 8.674543 0.822540 -1.718247 10 6 0 -1.503633 -0.190089 -0.129148 11 6 0 -0.871356 -1.552361 0.278025 12 6 0 -1.367117 0.826948 1.029340 13 6 0 -2.977648 -0.400924 -0.488535 14 6 0 -0.777682 -2.496307 -0.923307 15 6 0 0.491060 -1.368094 0.895005 16 6 0 -3.933643 -0.747351 0.463657 17 6 0 -3.427257 -0.257158 -1.801621 18 6 0 2.658344 -0.942789 1.073574 19 6 0 -5.271761 -0.946250 0.173246 20 6 0 -4.761807 -0.448898 -2.146727 21 6 0 -3.273809 2.445879 1.406124 22 6 0 2.401164 -1.189159 2.394513 23 6 0 -5.660469 -0.789922 -1.148812 24 6 0 3.961480 -0.574992 0.488681 25 6 0 -2.963036 3.608050 -0.300681 26 6 0 5.147294 -0.667897 1.228106 27 6 0 4.015779 -0.122137 -0.835246 28 6 0 6.361366 -0.307420 0.665613 29 6 0 5.226188 0.239260 -1.407634 30 6 0 6.402987 0.149088 -0.656886 31 6 0 7.661389 0.522231 -1.245569 32 1 0 -1.530175 -1.985195 1.038822 33 1 0 -0.318857 1.128055 1.100284 34 1 0 -1.690832 0.404714 1.980781 35 1 0 -0.106672 -2.071761 -1.670559 36 1 0 -1.762969 -2.646165 -1.370746 37 1 0 -0.385889 -3.465411 -0.607126 38 1 0 -1.007180 1.226949 -1.351376 39 1 0 -2.700790 0.003014 -2.562545 40 1 0 -5.980662 -1.210167 0.947691 41 1 0 -5.109337 -0.338277 -3.166640 42 1 0 -3.641008 1.995454 2.317850 43 1 0 3.078621 -1.157030 3.234636 44 1 0 -3.084651 4.365031 -1.061740 45 1 0 5.127623 -1.037411 2.247905 46 1 0 3.095206 -0.057309 -1.403589 47 1 0 7.278739 -0.382197 1.238588 48 1 0 5.267630 0.592314 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542649 4.240033 6.293558 0.000000 5 N 4.969732 3.350235 6.052363 2.987907 0.000000 6 N 2.561670 5.332056 8.679638 3.081411 4.854362 7 N 5.886807 4.476612 6.310539 2.866058 1.348617 8 N 7.035484 4.485504 5.892159 4.818878 2.187283 9 N 9.349406 12.822059 15.728348 9.488533 11.195466 10 C 3.804278 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818291 12 C 3.566909 2.870808 6.372482 2.404664 1.449709 13 C 4.982553 2.364633 4.128575 2.415933 2.829038 14 C 3.956150 4.172809 6.377733 2.799782 5.006340 15 C 1.746748 4.157365 7.813505 2.987873 4.299691 16 C 5.211776 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610054 2.753479 3.645576 18 C 2.536693 6.244596 9.935619 4.328059 5.669021 19 C 6.519914 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142672 4.605201 21 C 5.809630 3.367912 5.782840 4.225862 1.342880 22 C 1.716806 5.992025 10.115677 5.054758 5.811227 23 C 7.466647 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622745 11.090074 5.126006 6.663005 25 C 7.005414 4.981728 6.184919 4.081599 2.085482 26 C 4.705202 8.715018 12.394940 6.497350 7.808599 27 C 4.970297 8.032275 11.015268 4.836775 6.740869 28 C 6.079880 9.986994 13.495268 7.421593 8.845343 29 C 6.288640 9.395392 12.235315 6.015409 7.915677 30 C 6.759823 10.292421 13.422925 7.214649 8.892856 31 C 8.194243 11.690383 14.688104 8.451432 10.151107 32 H 2.793712 2.403865 6.051806 3.302107 4.047823 33 H 3.273669 3.865685 7.412432 2.531467 2.079010 34 H 3.199751 2.277827 6.434237 3.347908 2.061010 35 H 4.393194 4.995816 6.931920 2.490733 5.181117 36 H 4.824829 4.002492 5.448207 3.092615 5.134731 37 H 3.899070 4.710862 7.070241 3.825008 5.915945 38 H 5.158961 4.537573 6.337804 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343317 3.922843 40 H 6.935427 2.581013 2.606578 5.831135 4.981810 41 H 8.315988 5.190557 2.588100 4.773248 5.439615 42 H 5.661324 2.944499 5.835814 4.871673 2.129410 43 H 2.453881 6.796434 11.073649 6.086764 6.607559 44 H 7.963892 5.981783 6.604989 4.685677 3.126034 45 H 4.432967 8.691960 12.632992 6.992752 8.047752 46 H 4.894652 7.403094 10.085798 3.900439 6.063370 47 H 6.784591 10.851970 14.493273 8.464244 9.762375 48 H 7.113974 9.871687 12.354614 6.178099 8.226051 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611177 10.902691 12.985825 0.000000 10 C 3.205335 2.970246 4.412361 10.351132 0.000000 11 C 2.485347 4.469581 5.834885 10.037403 1.556069 12 C 3.566371 2.425563 3.601387 10.410773 1.547609 13 C 4.643622 3.297733 4.153455 11.780603 1.531774 14 C 2.987989 5.397707 6.898519 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078378 4.235196 12.891532 2.562597 17 C 5.449509 3.635226 4.542432 12.150155 2.549900 18 C 1.380016 6.078979 7.825427 6.863330 4.397176 19 C 6.835043 4.971997 4.698918 14.184702 3.855128 20 C 6.786623 4.604017 4.979372 13.503172 3.841003 21 C 6.079024 2.198654 1.320684 12.456325 3.526883 22 C 2.314560 6.480223 7.924097 7.766403 4.755465 23 C 7.359870 5.167323 5.032518 14.436650 4.321898 24 C 2.458056 6.843445 8.752881 5.388561 5.513377 25 C 6.515968 1.322263 1.354851 12.049971 4.072485 26 C 3.737741 8.043841 9.864814 4.831550 6.804798 27 C 2.835346 6.651592 8.744752 4.834893 5.564810 28 C 4.874566 8.926787 10.836617 3.508616 7.905924 29 C 4.219615 7.691470 9.824785 3.511104 6.863625 30 C 5.067176 8.769301 10.818384 2.596150 7.931468 31 C 6.471570 9.924003 11.998202 1.157623 9.260207 32 H 3.327837 4.937878 5.917107 10.937142 2.141791 33 H 3.002257 2.717937 4.206454 9.429671 2.157012 34 H 3.964614 3.301471 3.915742 11.013554 2.200144 35 H 2.736642 5.324761 7.090378 9.246026 2.805020 36 H 4.026038 5.483466 6.792510 11.004287 2.764260 37 H 3.218077 6.405811 7.851960 10.085264 3.493645 38 H 3.784057 2.055597 4.157053 9.697108 1.936053 39 H 5.210009 3.597028 4.929390 11.436025 2.718803 40 H 7.577494 5.771728 5.173997 15.033767 4.716347 41 H 7.525437 5.224018 5.630732 13.908296 4.716928 42 H 6.375712 3.225888 2.152638 13.013017 3.915708 43 H 3.356720 7.309254 8.648341 7.730724 5.766027 44 H 7.252703 2.101676 2.149233 12.298735 4.911054 45 H 4.091025 8.444818 10.107064 5.636525 7.095203 46 H 2.457837 5.881252 8.038446 5.657044 4.774007 47 H 5.840958 9.887231 11.734327 3.484613 8.890313 48 H 4.855245 7.832899 10.030408 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487736 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488806 17 C 3.540495 3.665215 1.395354 3.578473 4.884586 18 C 3.669232 4.397530 5.873518 4.266993 2.215827 19 C 4.443187 4.373028 2.449141 4.878715 5.823144 20 C 4.715153 4.820696 2.436212 4.643479 6.139192 21 C 4.798990 2.529501 3.432453 6.006837 5.383481 22 C 3.914182 4.486460 6.153446 4.777199 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305169 3.583005 25 C 5.598202 3.471375 4.013400 6.513571 6.174338 26 C 6.157035 6.686675 8.308599 6.563307 4.720354 27 C 5.212390 5.775207 7.007564 5.349926 4.119444 28 C 7.349311 7.819754 9.410526 7.634258 5.969769 29 C 6.575058 7.053785 8.279945 6.615463 5.505194 30 C 7.528947 7.979810 9.398253 7.657094 6.297704 31 C 8.912520 9.315685 10.705813 8.968464 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720488 1.090097 2.898702 4.205174 3.013703 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440771 2.697630 3.754803 3.745023 39 H 3.719524 3.919080 2.131040 3.554159 4.901275 40 H 5.164354 5.043937 3.425743 5.676777 6.473863 41 H 5.594658 5.741794 3.423487 5.334123 6.994421 42 H 4.941543 2.862909 3.749463 6.235355 5.514701 43 H 4.949763 5.344538 7.149272 5.826939 3.494838 44 H 6.458263 4.454275 4.801493 7.240112 7.034435 45 H 6.335089 6.866032 8.578382 6.859853 4.841220 46 H 4.560331 5.158815 6.151012 4.602025 3.712581 47 H 8.289512 8.732505 10.400806 8.605182 6.867505 48 H 7.044918 7.487029 8.529249 6.954239 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394162 4.197569 6.839891 4.125329 4.818363 22 C 6.637256 7.242006 1.368108 7.991671 8.513460 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113562 25 C 4.527229 4.172309 7.361972 5.128008 4.806485 26 C 9.113402 9.103344 2.508848 10.476017 10.470327 27 C 8.079069 7.506724 2.481873 9.378413 8.881035 28 C 10.306383 10.094896 3.779219 11.661054 11.474069 29 C 9.400937 8.676621 3.761310 10.682301 10.038917 30 C 10.435762 9.905006 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493638 32 H 2.764007 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472362 3.626683 5.449166 5.724481 34 H 2.942638 4.214239 4.642641 4.232652 5.214966 35 H 4.577624 3.786323 4.055880 5.598619 4.952848 36 H 3.417946 2.943274 5.331435 4.193477 3.797784 37 H 4.595757 4.579260 4.296014 5.552198 5.533388 38 H 3.969431 2.874381 4.901451 5.023338 4.187872 39 H 3.352741 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323650 4.700000 7.061398 3.989024 5.211862 43 H 7.551027 8.276479 2.211950 8.896371 9.535871 44 H 5.402228 4.693552 8.106449 5.875232 5.211906 45 H 9.239817 9.497022 2.735936 10.604703 10.837896 46 H 7.305304 6.537651 2.666694 8.560535 7.901788 47 H 11.245059 11.129997 4.657203 12.608258 12.507580 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763848 8.815014 0.000000 24 C 7.894097 2.538500 9.762658 0.000000 25 C 2.088158 7.684525 5.228540 8.128337 0.000000 26 C 8.980104 3.028771 11.066723 1.400548 9.295072 27 C 8.047145 3.765218 9.704331 1.400289 7.931199 28 C 10.048165 4.410189 12.167558 2.421230 10.159188 29 C 9.221515 4.947471 10.938259 2.420434 8.923983 30 C 10.157344 5.207353 12.109942 2.792413 9.990680 31 C 11.415360 6.621860 13.386673 4.230940 11.103761 32 H 4.775939 4.234028 4.824288 5.696455 5.927204 33 H 3.249914 3.800397 6.104907 4.647118 3.886485 34 H 2.646205 4.410899 5.194182 5.927463 4.133392 35 H 6.317104 4.857267 5.723634 4.842778 6.503509 36 H 5.993543 5.800004 4.322661 6.365260 6.457585 37 H 6.880160 4.686025 5.939096 5.334317 7.534550 38 H 3.771896 5.611245 5.075618 5.596462 3.255607 39 H 4.695346 7.212741 3.374477 7.350504 4.263929 40 H 4.572076 8.505806 2.162048 9.972980 5.820628 41 H 5.659580 9.383925 2.139944 9.782491 5.328586 42 H 1.081186 6.830481 4.884086 8.231092 3.149098 43 H 7.528464 1.079716 9.783715 2.942529 8.467943 44 H 3.131976 8.537497 5.763329 8.743889 1.080287 45 H 9.133782 2.734612 11.312907 2.160692 9.671317 46 H 7.397620 4.023476 8.789964 2.144554 7.166139 47 H 10.926223 5.077213 13.163928 3.406425 11.098890 48 H 9.545830 5.889417 11.089654 3.405707 9.021138 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755048 4.909005 6.846525 6.150376 7.016352 34 H 6.962541 6.385373 8.189914 7.704147 8.516603 35 H 6.162569 4.636096 7.099727 5.818019 6.952364 36 H 7.643252 6.328618 8.696051 7.561438 8.660592 37 H 6.466087 5.532107 7.557661 6.772061 7.691288 38 H 6.936982 5.226523 7.792176 6.311384 7.520284 39 H 8.741371 6.936247 9.624970 8.014150 9.302237 40 H 11.144689 10.212322 12.378214 11.543044 12.560931 41 H 11.163374 9.420714 12.093971 10.500034 11.792794 42 H 9.247445 8.547082 10.396182 9.777045 10.636726 43 H 2.923153 4.302698 4.254190 5.302107 5.282168 44 H 9.916585 8.402504 10.679081 9.285023 10.390060 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341167 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943487 2.509401 4.736685 4.532747 1.778523 37 H 9.003754 2.491902 4.900987 4.835081 1.775137 38 H 8.697811 4.037876 2.548374 3.499531 3.434280 39 H 10.458430 4.277050 4.511723 4.671530 3.439444 40 H 13.925414 4.518386 6.127529 4.698698 6.488554 41 H 12.943046 5.762695 6.580689 6.223677 5.501807 42 H 11.942049 4.683706 3.643012 2.539145 6.703818 43 H 6.625249 5.171890 4.617350 5.172898 5.919777 44 H 11.413951 6.866886 4.775142 5.184956 7.118378 45 H 4.588771 6.832748 5.972472 6.974411 6.619825 46 H 4.605526 5.574608 4.396622 5.879930 3.792270 47 H 2.671226 8.955806 7.747480 9.034560 8.115544 48 H 2.672554 8.056060 6.631190 8.241830 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052547 4.605692 2.415214 0.000000 40 H 5.022567 6.229372 5.996729 4.954909 0.000000 41 H 4.444070 6.216191 4.751084 2.506493 4.295010 42 H 6.219116 6.998024 4.581580 5.354632 4.198491 43 H 6.846025 5.664856 6.588523 8.267684 9.343637 44 H 7.141372 8.294926 3.774563 4.628926 6.596023 45 H 7.947514 6.666724 7.464447 9.246998 11.185455 46 H 5.505008 4.936348 4.299025 5.911039 9.446109 47 H 9.679186 8.465187 8.829140 10.685878 13.288411 48 H 7.813019 7.194267 6.398726 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425418 7.478774 0.000000 44 H 5.536340 4.164859 9.324050 0.000000 45 H 11.601786 9.278581 2.277358 10.372154 0.000000 46 H 8.396536 7.964893 4.766843 7.606877 4.292403 47 H 13.148094 11.227595 4.714400 11.628736 2.464817 48 H 10.444481 10.192813 6.321583 9.266689 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959033760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000024 -0.000002861 -0.000001576 2 9 -0.000000049 -0.000002241 -0.000001004 3 9 0.000000238 0.000001191 -0.000001344 4 8 0.000000011 0.000001193 0.000000392 5 7 -0.000000118 -0.000001138 0.000002450 6 7 0.000000097 -0.000000138 -0.000001077 7 7 -0.000000254 0.000000269 0.000002846 8 7 -0.000000270 -0.000001418 0.000003740 9 7 0.000000015 0.000002591 0.000001532 10 6 0.000000150 0.000000019 -0.000000228 11 6 0.000000138 -0.000000443 -0.000001765 12 6 -0.000000076 -0.000001309 0.000000992 13 6 0.000000221 0.000000367 -0.000000482 14 6 0.000000259 0.000001011 -0.000002770 15 6 -0.000000007 -0.000001060 -0.000001385 16 6 -0.000000175 -0.000000903 -0.000000819 17 6 -0.000000024 0.000001803 -0.000000530 18 6 -0.000000058 -0.000000995 -0.000000772 19 6 -0.000000003 -0.000000552 -0.000001317 20 6 0.000000079 0.000002053 -0.000000568 21 6 -0.000000466 -0.000001603 0.000002781 22 6 -0.000000061 -0.000002719 -0.000001113 23 6 0.000000120 0.000000903 -0.000001128 24 6 0.000000029 -0.000000328 -0.000000302 25 6 -0.000000213 0.000000327 0.000004336 26 6 -0.000000016 -0.000001078 -0.000000334 27 6 0.000000045 0.000001211 0.000000183 28 6 0.000000000 -0.000000369 0.000000044 29 6 0.000000115 0.000002029 0.000000699 30 6 0.000000010 0.000001190 0.000000658 31 6 0.000000015 0.000001911 0.000001152 32 1 0.000000049 -0.000001331 -0.000002221 33 1 -0.000000082 -0.000001298 0.000001430 34 1 -0.000000188 -0.000002444 0.000000532 35 1 0.000000221 0.000001885 -0.000002251 36 1 0.000000219 0.000001425 -0.000003007 37 1 0.000000270 0.000000651 -0.000003854 38 1 -0.000000046 0.000001514 0.000001496 39 1 0.000000184 0.000002711 -0.000000030 40 1 0.000000043 -0.000001508 -0.000001592 41 1 0.000000214 0.000003229 -0.000000506 42 1 -0.000000251 -0.000002978 0.000002204 43 1 -0.000000117 -0.000003513 -0.000001049 44 1 -0.000000232 0.000000937 0.000004957 45 1 -0.000000062 -0.000002260 -0.000000817 46 1 0.000000038 0.000001853 0.000000242 47 1 -0.000000052 -0.000000964 0.000000060 48 1 0.000000067 0.000003179 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001451 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 0.000000074 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.64D-11 DEPred=-7.25D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.17701140D-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= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 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0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-2.747807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575288 2.611114 2 9 0 -3.549017 -0.892805 1.752694 3 9 0 -6.948408 -0.977015 -1.461315 4 8 0 -0.786722 0.285414 -1.240535 5 7 0 -2.176561 2.001763 0.771947 6 7 0 1.562165 -1.048771 0.241946 7 7 0 -1.970172 2.735661 -0.340512 8 7 0 -3.793247 3.475001 0.761671 9 7 0 8.674529 0.822580 -1.718240 10 6 0 -1.503631 -0.190096 -0.129148 11 6 0 -0.871358 -1.552368 0.278031 12 6 0 -1.367108 0.826947 1.029334 13 6 0 -2.977647 -0.400927 -0.488531 14 6 0 -0.777687 -2.496319 -0.923298 15 6 0 0.491059 -1.368102 0.895009 16 6 0 -3.933645 -0.747336 0.463665 17 6 0 -3.427256 -0.257173 -1.801618 18 6 0 2.658343 -0.942797 1.073576 19 6 0 -5.271765 -0.946228 0.173258 20 6 0 -4.761808 -0.448908 -2.146722 21 6 0 -3.273806 2.445874 1.406097 22 6 0 2.401165 -1.189172 2.394515 23 6 0 -5.660472 -0.789913 -1.148802 24 6 0 3.961477 -0.574994 0.488683 25 6 0 -2.963018 3.608045 -0.300704 26 6 0 5.147297 -0.667936 1.228093 27 6 0 4.015767 -0.122093 -0.835229 28 6 0 6.361367 -0.307450 0.665601 29 6 0 5.226173 0.239316 -1.407615 30 6 0 6.402978 0.149106 -0.656881 31 6 0 7.661378 0.522260 -1.245563 32 1 0 -1.530178 -1.985198 1.038829 33 1 0 -0.318845 1.128049 1.100274 34 1 0 -1.690821 0.404720 1.980779 35 1 0 -0.106675 -2.071779 -1.670551 36 1 0 -1.762974 -2.646175 -1.370737 37 1 0 -0.385898 -3.465424 -0.607113 38 1 0 -1.007172 1.226933 -1.351383 39 1 0 -2.700787 0.002985 -2.562545 40 1 0 -5.980668 -1.210130 0.947705 41 1 0 -5.109337 -0.338296 -3.166635 42 1 0 -3.641013 1.995449 2.317821 43 1 0 3.078624 -1.157042 3.234636 44 1 0 -3.084627 4.365023 -1.061766 45 1 0 5.127632 -1.037489 2.247878 46 1 0 3.095188 -0.057236 -1.403560 47 1 0 7.278745 -0.382256 1.238563 48 1 0 5.267609 0.592406 -2.431940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723046 4.678975 0.000000 4 O 4.542654 4.240034 6.293556 0.000000 5 N 4.969739 3.350227 6.052363 2.987907 0.000000 6 N 2.561670 5.332060 8.679637 3.081407 4.854352 7 N 5.886813 4.476609 6.310547 2.866061 1.348617 8 N 7.035494 4.485477 5.892127 4.818867 2.187284 9 N 9.349405 12.822052 15.728342 9.488521 11.195431 10 C 3.804282 2.866833 5.660346 1.405436 2.463545 11 C 2.836917 3.127221 6.347196 2.385509 3.818292 12 C 3.566916 2.870805 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829039 14 C 3.956148 4.172824 6.377739 2.799779 5.006340 15 C 1.746748 4.157372 7.813507 2.987874 4.299690 16 C 5.211782 1.353032 3.584285 3.724781 3.277183 17 C 6.212558 3.612754 3.610054 2.753477 3.645582 18 C 2.536693 6.244599 9.935618 4.328058 5.669013 19 C 6.519919 2.337806 2.341775 4.861210 4.316175 20 C 7.362222 4.107718 2.351574 4.142669 4.605205 21 C 5.809641 3.367885 5.782813 4.225854 1.342881 22 C 1.716806 5.992031 10.115679 5.054762 5.811228 23 C 7.466650 3.589918 1.338451 4.991811 4.860079 24 C 3.983416 7.622745 11.090072 5.126001 6.662989 25 C 7.005422 4.981716 6.184911 4.081595 2.085483 26 C 4.705203 8.715024 12.394940 6.497352 7.808601 27 C 4.970295 8.032266 11.015263 4.836759 6.740824 28 C 6.079881 9.986997 13.495266 7.421592 8.845337 29 C 6.288639 9.395382 12.235308 6.015393 7.915629 30 C 6.759822 10.292417 13.422920 7.214640 8.892828 31 C 8.194241 11.690377 14.688099 8.451421 10.151075 32 H 2.793712 2.403880 6.051808 3.302107 4.047826 33 H 3.273678 3.865684 7.412432 2.531468 2.079010 34 H 3.199756 2.277825 6.434239 3.347908 2.061010 35 H 4.393191 4.995828 6.931926 2.490730 5.181116 36 H 4.824827 4.002508 5.448213 3.092610 5.134732 37 H 3.899066 4.710879 7.070246 3.825006 5.915945 38 H 5.158965 4.537572 6.337804 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343314 3.922851 40 H 6.935434 2.581014 2.606577 5.831134 4.981805 41 H 8.315988 5.190557 2.588100 4.773246 5.439621 42 H 5.661335 2.944460 5.835775 4.871662 2.129410 43 H 2.453882 6.796440 11.073651 6.086767 6.607560 44 H 7.963899 5.981773 6.604984 4.685674 3.126034 45 H 4.432969 8.691972 12.632993 6.992759 8.047774 46 H 4.894649 7.403079 10.085790 3.900412 6.063303 47 H 6.784593 10.851977 14.493273 8.464246 9.762381 48 H 7.113972 9.871672 12.354606 6.178076 8.225986 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611177 10.902646 12.985790 0.000000 10 C 3.205330 2.970251 4.412350 10.351120 0.000000 11 C 2.485347 4.469585 5.834876 10.037403 1.556069 12 C 3.566362 2.425563 3.601387 10.410747 1.547610 13 C 4.643619 3.297742 4.153435 11.780593 1.531774 14 C 2.987992 5.397711 6.898506 10.049448 2.544864 15 C 1.294501 4.942170 6.467511 8.865515 2.532861 16 C 5.508534 4.078382 4.235168 12.891525 2.562599 17 C 5.449505 3.635242 4.542414 12.150145 2.549900 18 C 1.380016 6.078968 7.825422 6.863330 4.397173 19 C 6.835044 4.972000 4.698884 14.184695 3.855129 20 C 6.786619 4.604031 4.979349 13.503164 3.841003 21 C 6.079014 2.198655 1.320684 12.456296 3.526874 22 C 2.314560 6.480222 7.924104 7.766402 4.755466 23 C 7.359869 5.167332 5.032487 14.436643 4.321898 24 C 2.458056 6.843425 8.752869 5.388561 5.513371 25 C 6.515956 1.322263 1.354851 12.049927 4.072483 26 C 3.737739 8.043840 9.864826 4.831551 6.804798 27 C 2.835349 6.651539 8.744705 4.834892 5.564794 28 C 4.874565 8.926776 10.836621 3.508616 7.905921 29 C 4.219618 7.691413 9.824734 3.511103 6.863610 30 C 5.067176 8.769265 10.818359 2.596150 7.931458 31 C 6.471571 9.923963 11.998171 1.157623 9.260196 32 H 3.327838 4.937884 5.917100 10.937143 2.141791 33 H 3.002245 2.717933 4.206460 9.429640 2.157012 34 H 3.964605 3.301471 3.915743 11.013530 2.200145 35 H 2.736643 5.324763 7.090365 9.246034 2.805020 36 H 4.026039 5.483471 6.792493 11.004294 2.764259 37 H 3.218084 6.405814 7.851948 10.085282 3.493644 38 H 3.784048 2.055599 4.157044 9.697084 1.936053 39 H 5.210002 3.597047 4.929379 11.436014 2.718802 40 H 7.577497 5.771728 5.173961 15.033762 4.716348 41 H 7.525432 5.224035 5.630711 13.908287 4.716928 42 H 6.375704 3.225888 2.152638 13.012994 3.915695 43 H 3.356720 7.309252 8.648352 7.730721 5.766029 44 H 7.252690 2.101675 2.149233 12.298684 4.911053 45 H 4.091020 8.444836 10.107100 5.636526 7.095208 46 H 2.457843 5.881175 8.038374 5.657044 4.773983 47 H 5.840956 9.887232 11.734345 3.484614 8.890314 48 H 4.855249 7.832822 10.030335 3.488474 7.194780 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519899 2.530895 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171772 3.063570 1.393057 3.865576 4.488809 17 C 3.540492 3.665218 1.395354 3.578469 4.884583 18 C 3.669231 4.397522 5.873516 4.266993 2.215827 19 C 4.443193 4.373027 2.449141 4.878725 5.823147 20 C 4.715151 4.820698 2.436212 4.643477 6.139190 21 C 4.798982 2.529501 3.432434 6.006827 5.383478 22 C 3.914182 4.486461 6.153447 4.777197 2.434962 23 C 5.054978 5.078532 2.790128 5.177283 6.507903 24 C 4.935173 5.536384 7.009757 5.305172 3.583005 25 C 5.598200 3.471374 4.013396 6.513567 6.174335 26 C 6.157032 6.686677 8.308599 6.563299 4.720353 27 C 5.212392 5.775172 7.007553 5.349945 4.119446 28 C 7.349309 7.819749 9.410524 7.634254 5.969768 29 C 6.575061 7.053750 8.279934 6.615481 5.505196 30 C 7.528948 7.979789 9.398246 7.657101 6.297704 31 C 8.912520 9.315662 10.705804 8.968472 7.718096 32 H 1.095536 2.816885 2.633992 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176293 2.632271 34 H 2.720490 1.090097 2.898703 4.205176 3.013701 35 H 2.156734 4.157004 3.525819 1.090357 2.726636 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163084 4.697359 4.015267 1.092078 2.724736 38 H 3.224586 2.440770 2.697632 3.754801 3.745021 39 H 3.719517 3.919083 2.131040 3.554148 4.901270 40 H 5.164362 5.043936 3.425743 5.676790 6.473869 41 H 5.594655 5.741797 3.423487 5.334119 6.994418 42 H 4.941532 2.862908 3.749437 6.235340 5.514697 43 H 4.949763 5.344539 7.149273 5.826938 3.494838 44 H 6.458262 4.454274 4.801492 7.240108 7.034432 45 H 6.335083 6.866048 8.578386 6.859834 4.841216 46 H 4.560336 5.158763 6.150995 4.602058 3.712584 47 H 8.289509 8.732509 10.400807 8.605172 6.867503 48 H 7.044922 7.486982 8.529233 6.954267 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623028 6.765451 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394136 4.197553 6.839887 4.125299 4.818343 22 C 6.637260 7.242006 1.368108 7.991675 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742084 1.474970 9.246084 9.113559 25 C 4.527220 4.172310 7.361963 5.127998 4.806484 26 C 9.113405 9.103342 2.508848 10.476019 10.470325 27 C 8.079060 7.506713 2.481873 9.378406 8.881027 28 C 10.306384 10.094892 3.779219 11.661055 11.474066 29 C 9.400927 8.676611 3.761310 10.682293 10.038909 30 C 10.435756 9.904998 4.267204 11.755361 11.279614 31 C 11.788889 11.129893 5.705713 13.093346 12.493631 32 H 2.764014 3.827940 4.316423 3.978461 4.790758 33 H 4.121786 4.472364 3.626674 5.449165 5.724482 34 H 2.942639 4.214242 4.642633 4.232654 5.214969 35 H 4.577633 3.786321 4.055879 5.598629 4.952849 36 H 3.417957 2.943268 5.331435 4.193489 3.797781 37 H 4.595767 4.579255 4.296017 5.552209 5.533385 38 H 3.969431 2.874385 4.901444 5.023337 4.187875 39 H 3.352741 1.083720 6.544933 3.872409 2.150564 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323612 4.699976 7.061396 3.988981 5.211833 43 H 7.551030 8.276478 2.211949 8.896374 9.535871 44 H 5.402221 4.693557 8.106439 5.875224 5.211909 45 H 9.239824 9.497022 2.735935 10.604708 10.837895 46 H 7.305290 6.537638 2.666693 8.560524 7.901777 47 H 11.245062 11.129995 4.657203 12.608260 12.507578 48 H 9.738712 8.758982 4.631820 10.965075 10.087363 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763822 8.815015 0.000000 24 C 7.894087 2.538500 9.762655 0.000000 25 C 2.088158 7.684527 5.228534 8.128319 0.000000 26 C 8.980116 3.028773 11.066723 1.400548 9.295076 27 C 8.047104 3.765215 9.704324 1.400289 7.931146 28 C 10.048169 4.410190 12.167557 2.421230 10.159183 29 C 9.221471 4.947468 10.938251 2.420434 8.923925 30 C 10.157322 5.207352 12.109937 2.792413 9.990646 31 C 11.415335 6.621859 13.386667 4.230939 11.103721 32 H 4.775932 4.234028 4.824289 5.696456 5.927205 33 H 3.249921 3.800399 6.104908 4.647102 3.886485 34 H 2.646207 4.410898 5.194185 5.927450 4.133393 35 H 6.317094 4.857264 5.723640 4.842779 6.503504 36 H 5.993529 5.800003 4.322667 6.365263 6.457580 37 H 6.880151 4.686023 5.939100 5.334325 7.534547 38 H 3.771889 5.611246 5.075619 5.596450 3.255603 39 H 4.695336 7.212739 3.374477 7.350497 4.263936 40 H 4.572044 8.505811 2.162047 9.972981 5.820614 41 H 5.659563 9.383923 2.139944 9.782486 5.328588 42 H 1.081186 6.830491 4.884048 8.231086 3.149098 43 H 7.528474 1.079716 9.783716 2.942528 8.467947 44 H 3.131976 8.537498 5.763326 8.743869 1.080287 45 H 9.133815 2.734617 11.312909 2.160692 9.671343 46 H 7.397556 4.023471 8.789955 2.144554 7.166061 47 H 10.926240 5.077215 13.163929 3.406425 11.098898 48 H 9.545766 5.889413 11.089644 3.405707 9.021057 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143351 8.076547 7.522089 8.388424 33 H 5.755051 4.908960 6.846520 6.150332 7.016326 34 H 6.962541 6.385341 8.189909 7.704114 8.516582 35 H 6.162559 4.636116 7.099721 5.818038 6.952370 36 H 7.643244 6.328634 8.696047 7.561454 8.660598 37 H 6.466078 5.532139 7.557658 6.772093 7.691303 38 H 6.936982 5.226491 7.792171 6.311351 7.520265 39 H 8.741366 6.936236 9.624964 8.014138 9.302228 40 H 11.144694 10.212316 12.378217 11.543037 12.560928 41 H 11.163370 9.420707 12.093967 10.500026 11.792787 42 H 9.247460 8.547046 10.396191 9.777007 10.636710 43 H 2.923158 4.302693 4.254192 5.302102 5.282165 44 H 9.916587 8.402448 10.679074 9.284960 10.390022 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339898 3.341170 0.000000 34 H 9.893772 2.573866 1.783483 0.000000 35 H 8.200750 3.061796 4.238087 4.687726 0.000000 36 H 9.943494 2.509401 4.736684 4.532750 1.778523 37 H 9.003771 2.491901 4.900986 4.835083 1.775137 38 H 8.697789 4.037876 2.548371 3.499530 3.434278 39 H 10.458421 4.277043 4.511725 4.671532 3.439435 40 H 13.925410 4.518396 6.127528 4.698699 6.488566 41 H 12.943038 5.762691 6.580691 6.223680 5.501805 42 H 11.942029 4.683695 3.643021 2.539147 6.703804 43 H 6.625246 5.171891 4.617352 5.172897 5.919775 44 H 11.413906 6.866887 4.775141 5.184957 7.118373 45 H 4.588771 6.832743 5.972493 6.974426 6.619804 46 H 4.605526 5.574613 4.396557 5.879884 3.792307 47 H 2.671225 8.955804 7.747484 9.034562 8.115532 48 H 2.672553 8.056066 6.631133 8.241787 6.046530 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791465 0.000000 39 H 3.052532 4.605680 2.415221 0.000000 40 H 5.022583 6.229387 5.996728 4.954909 0.000000 41 H 4.444064 6.216185 4.751088 2.506493 4.295010 42 H 6.219096 6.998010 4.581571 5.354616 4.198445 43 H 6.846024 5.664854 6.588523 8.267682 9.343642 44 H 7.141368 8.294923 3.774560 4.628936 6.596011 45 H 7.947496 6.666697 7.464457 9.246994 11.185463 46 H 5.505036 4.936399 4.298974 5.911024 9.446099 47 H 9.679176 8.465175 8.829141 10.685873 13.288416 48 H 7.813044 7.194312 6.398680 7.991234 11.882545 41 42 43 44 45 41 H 0.000000 42 H 6.138534 0.000000 43 H 10.425417 7.478788 0.000000 44 H 5.536347 4.164860 9.324052 0.000000 45 H 11.601782 9.278618 2.277371 10.372179 0.000000 46 H 8.396527 7.964835 4.766835 7.606794 4.292403 47 H 13.148090 11.227617 4.714405 11.628743 2.464819 48 H 10.444472 10.192758 6.321575 9.266600 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5968778392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 820 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 4.73D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000093 -0.000003096 -0.000001722 2 9 -0.000000011 -0.000002335 -0.000001209 3 9 -0.000000050 0.000001120 -0.000001431 4 8 0.000000098 0.000001521 0.000000408 5 7 -0.000000645 -0.000001248 0.000001906 6 7 -0.000000035 -0.000000181 -0.000000819 7 7 -0.000000007 0.000000186 0.000003582 8 7 -0.000000217 -0.000000777 0.000004158 9 7 0.000000032 0.000002452 0.000001546 10 6 -0.000000160 0.000000113 -0.000000106 11 6 0.000000048 -0.000000306 -0.000001659 12 6 0.000000068 -0.000001183 0.000001065 13 6 -0.000000293 0.000000240 -0.000000406 14 6 0.000000166 0.000000900 -0.000002774 15 6 0.000000131 -0.000000960 -0.000001419 16 6 0.000000399 -0.000000683 -0.000001184 17 6 0.000000277 0.000001758 -0.000000168 18 6 0.000000119 -0.000001107 -0.000000826 19 6 0.000000047 -0.000000633 -0.000001203 20 6 0.000000264 0.000002162 -0.000000795 21 6 0.000000192 -0.000001999 0.000002698 22 6 -0.000000042 -0.000002495 -0.000001164 23 6 0.000000123 0.000000881 -0.000000914 24 6 0.000000000 -0.000000299 -0.000000325 25 6 -0.000000426 -0.000000234 0.000003836 26 6 -0.000000061 -0.000001027 -0.000000423 27 6 0.000000031 0.000001237 0.000000196 28 6 -0.000000131 -0.000000372 0.000000244 29 6 -0.000000082 0.000001897 0.000000676 30 6 0.000000065 0.000001135 0.000000599 31 6 0.000000063 0.000002135 0.000001091 32 1 0.000000057 -0.000001268 -0.000002210 33 1 -0.000000224 -0.000001305 0.000001437 34 1 -0.000000152 -0.000002394 0.000000415 35 1 0.000000236 0.000001884 -0.000002255 36 1 0.000000300 0.000001408 -0.000002986 37 1 0.000000270 0.000000639 -0.000003878 38 1 -0.000000001 0.000001412 0.000001440 39 1 0.000000062 0.000002744 0.000000021 40 1 0.000000021 -0.000001548 -0.000001546 41 1 0.000000150 0.000003250 -0.000000603 42 1 -0.000000357 -0.000002908 0.000002140 43 1 -0.000000069 -0.000003505 -0.000001023 44 1 -0.000000309 0.000001032 0.000004942 45 1 -0.000000042 -0.000002229 -0.000000738 46 1 0.000000129 0.000001787 0.000000220 47 1 -0.000000021 -0.000000933 0.000000123 48 1 0.000000077 0.000003131 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000078 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= -2.46D-11 DEPred=-2.75D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.20333781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00000 -0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02912 -0.00000 0.00000 0.00001 0.00001 3.02913 D9 0.01535 -0.00000 0.00000 -0.00001 -0.00001 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 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D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.097076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575290 2.611109 2 9 0 -3.549011 -0.892825 1.752686 3 9 0 -6.948407 -0.977032 -1.461319 4 8 0 -0.786724 0.285426 -1.240536 5 7 0 -2.176570 2.001763 0.771950 6 7 0 1.562166 -1.048763 0.241943 7 7 0 -1.970190 2.735660 -0.340511 8 7 0 -3.793240 3.475018 0.761700 9 7 0 8.674540 0.822553 -1.718241 10 6 0 -1.503633 -0.190090 -0.129151 11 6 0 -0.871358 -1.552362 0.278025 12 6 0 -1.367114 0.826948 1.029334 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777684 -2.496311 -0.923306 15 6 0 0.491059 -1.368096 0.895005 16 6 0 -3.933642 -0.747348 0.463659 17 6 0 -3.427260 -0.257164 -1.801621 18 6 0 2.658343 -0.942792 1.073575 19 6 0 -5.271762 -0.946247 0.173252 20 6 0 -4.761811 -0.448905 -2.146724 21 6 0 -3.273800 2.445886 1.406119 22 6 0 2.401163 -1.189169 2.394513 23 6 0 -5.660472 -0.789924 -1.148806 24 6 0 3.961478 -0.574992 0.488683 25 6 0 -2.963029 3.608051 -0.300691 26 6 0 5.147294 -0.667908 1.228103 27 6 0 4.015775 -0.122121 -0.835239 28 6 0 6.361366 -0.307428 0.665612 29 6 0 5.226183 0.239280 -1.407626 30 6 0 6.402984 0.149095 -0.656881 31 6 0 7.661386 0.522242 -1.245564 32 1 0 -1.530177 -1.985195 1.038822 33 1 0 -0.318852 1.128054 1.100276 34 1 0 -1.690827 0.404717 1.980777 35 1 0 -0.106674 -2.071768 -1.670558 36 1 0 -1.762971 -2.646169 -1.370745 37 1 0 -0.385893 -3.465415 -0.607123 38 1 0 -1.007179 1.226944 -1.351383 39 1 0 -2.700794 0.003004 -2.562547 40 1 0 -5.980662 -1.210160 0.947699 41 1 0 -5.109342 -0.338287 -3.166636 42 1 0 -3.640997 1.995465 2.317848 43 1 0 3.078621 -1.157045 3.234635 44 1 0 -3.084644 4.365029 -1.061752 45 1 0 5.127625 -1.037435 2.247898 46 1 0 3.095200 -0.057284 -1.403578 47 1 0 7.278739 -0.382215 1.238583 48 1 0 5.267624 0.592346 -2.431958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542656 4.240033 6.293559 0.000000 5 N 4.969742 3.350235 6.052366 2.987906 0.000000 6 N 2.561670 5.332053 8.679637 3.081410 4.854355 7 N 5.886817 4.476611 6.310542 2.866057 1.348617 8 N 7.035493 4.485505 5.892168 4.818878 2.187283 9 N 9.349406 12.822053 15.728350 9.488531 11.195453 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127210 6.347193 2.385509 3.818291 12 C 3.566918 2.870807 6.372483 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415934 2.829039 14 C 3.956146 4.172811 6.377734 2.799782 5.006340 15 C 1.746748 4.157363 7.813504 2.987875 4.299690 16 C 5.211777 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753480 3.645578 18 C 2.536693 6.244592 9.935618 4.328061 5.669018 19 C 6.519913 2.337806 2.341775 4.861212 4.316180 20 C 7.362222 4.107718 2.351574 4.142672 4.605204 21 C 5.809639 3.367913 5.782846 4.225862 1.342880 22 C 1.716806 5.992023 10.115677 5.054764 5.811231 23 C 7.466647 3.589917 1.338452 4.991814 4.860081 24 C 3.983416 7.622740 11.090074 5.126007 6.662998 25 C 7.005424 4.981728 6.184924 4.081598 2.085482 26 C 4.705202 8.715015 12.394940 6.497353 7.808598 27 C 4.970296 8.032268 11.015269 4.836772 6.740852 28 C 6.079880 9.986991 13.495268 7.421595 8.845339 29 C 6.288640 9.395385 12.235316 6.015405 7.915659 30 C 6.759823 10.292415 13.422926 7.214648 8.892845 31 C 8.194243 11.690377 14.688105 8.451430 10.151095 32 H 2.793711 2.403865 6.051803 3.302107 4.047824 33 H 3.273681 3.865684 7.412433 2.531467 2.079010 34 H 3.199758 2.277826 6.434237 3.347908 2.061010 35 H 4.393191 4.995818 6.931923 2.490733 5.181117 36 H 4.824825 4.002496 5.448208 3.092614 5.134732 37 H 3.899062 4.710864 7.070241 3.825008 5.915945 38 H 5.158969 4.537573 6.337807 0.973316 2.544870 39 H 6.411978 4.488119 4.496153 2.343318 3.922845 40 H 6.935425 2.581013 2.606578 5.831135 4.981811 41 H 8.315989 5.190556 2.588100 4.773249 5.439618 42 H 5.661331 2.944501 5.835821 4.871673 2.129409 43 H 2.453881 6.796432 11.073648 6.086770 6.607565 44 H 7.963902 5.981783 6.604994 4.685676 3.126034 45 H 4.432968 8.691959 12.632992 6.992757 8.047758 46 H 4.894651 7.403086 10.085798 3.900432 6.063346 47 H 6.784592 10.851968 14.493274 8.464247 9.762376 48 H 7.113973 9.871679 12.354615 6.178092 8.226027 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902678 12.985808 0.000000 10 C 3.205332 2.970246 4.412362 10.351128 0.000000 11 C 2.485347 4.469581 5.834886 10.037403 1.556069 12 C 3.566365 2.425563 3.601387 10.410763 1.547609 13 C 4.643620 3.297734 4.153458 11.780602 1.531774 14 C 2.987992 5.397707 6.898521 10.049443 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532862 16 C 5.508531 4.078379 4.235199 12.891529 2.562597 17 C 5.449509 3.635229 4.542438 12.150156 2.549900 18 C 1.380016 6.078977 7.825423 6.863330 4.397176 19 C 6.835042 4.971998 4.698923 14.184700 3.855128 20 C 6.786622 4.604021 4.979380 13.503175 3.841003 21 C 6.079016 2.198654 1.320684 12.456310 3.526885 22 C 2.314560 6.480229 7.924100 7.766403 4.755468 23 C 7.359869 5.167326 5.032526 14.436651 4.321898 24 C 2.458056 6.843440 8.752873 5.388561 5.513376 25 C 6.515961 1.322263 1.354851 12.049956 4.072485 26 C 3.737741 8.043842 9.864812 4.831551 6.804798 27 C 2.835346 6.651575 8.744733 4.834893 5.564805 28 C 4.874566 8.926785 10.836612 3.508616 7.905923 29 C 4.219615 7.691452 9.824763 3.511104 6.863620 30 C 5.067176 8.769290 10.818370 2.596150 7.931465 31 C 6.471570 9.923991 11.998185 1.157623 9.260204 32 H 3.327837 4.937878 5.917109 10.937142 2.141790 33 H 3.002249 2.717937 4.206453 9.429659 2.157012 34 H 3.964607 3.301471 3.915742 11.013544 2.200144 35 H 2.736645 5.324761 7.090380 9.246030 2.805021 36 H 4.026040 5.483466 6.792514 11.004290 2.764260 37 H 3.218082 6.405811 7.851962 10.085271 3.493645 38 H 3.784054 2.055596 4.157053 9.697103 1.936053 39 H 5.210010 3.597031 4.929395 11.436028 2.718803 40 H 7.577492 5.771729 5.174002 15.033765 4.716347 41 H 7.525437 5.224023 5.630741 13.908299 4.716928 42 H 6.375705 3.225888 2.152638 13.013000 3.915709 43 H 3.356719 7.309262 8.648346 7.730724 5.766031 44 H 7.252696 2.101676 2.149233 12.298720 4.911054 45 H 4.091024 8.444826 10.107069 5.636525 7.095205 46 H 2.457838 5.881227 8.038420 5.657045 4.773999 47 H 5.840958 9.887233 11.734326 3.484613 8.890314 48 H 4.855246 7.832873 10.030380 3.488476 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865568 4.488805 17 C 3.540494 3.665216 1.395353 3.578473 4.884586 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443187 4.373028 2.449141 4.878717 5.823142 20 C 4.715151 4.820697 2.436212 4.643479 6.139191 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507900 24 C 4.935173 5.536392 7.009760 5.305171 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174338 26 C 6.157034 6.686674 8.308599 6.563305 4.720354 27 C 5.212390 5.775194 7.007562 5.349933 4.119444 28 C 7.349311 7.819750 9.410526 7.634258 5.969769 29 C 6.575059 7.053771 8.279943 6.615470 5.505194 30 C 7.528948 7.979801 9.398252 7.657098 6.297704 31 C 8.912520 9.315676 10.705811 8.968468 7.718096 32 H 1.095536 2.816883 2.633990 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754803 3.745024 39 H 3.719522 3.919081 2.131040 3.554158 4.901275 40 H 5.164354 5.043937 3.425743 5.676779 6.473862 41 H 5.594656 5.741796 3.423487 5.334122 6.994421 42 H 4.941544 2.862908 3.749467 6.235358 5.514700 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458263 4.454275 4.801494 7.240112 7.034434 45 H 6.335088 6.866036 8.578384 6.859848 4.841219 46 H 4.560332 5.158796 6.151007 4.602037 3.712582 47 H 8.289511 8.732504 10.400807 8.605180 6.867504 48 H 7.044919 7.487011 8.529245 6.954249 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394166 4.197574 6.839886 4.125334 4.818370 22 C 6.637256 7.242008 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742090 1.474970 9.246083 9.113564 25 C 4.527230 4.172312 7.361970 5.128011 4.806490 26 C 9.113401 9.103346 2.508847 10.476016 10.470328 27 C 8.079065 7.506724 2.481873 9.378411 8.881036 28 C 10.306382 10.094897 3.779219 11.661053 11.474071 29 C 9.400933 8.676622 3.761310 10.682298 10.038919 30 C 10.435759 9.905007 4.267204 11.755364 11.279622 31 C 11.788892 11.129903 5.705714 13.093350 12.493640 32 H 2.764005 3.827940 4.316423 3.978452 4.790757 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942638 4.214239 4.642637 4.232652 5.214966 35 H 4.577627 3.786325 4.055881 5.598622 4.952850 36 H 3.417949 2.943273 5.331435 4.193480 3.797783 37 H 4.595758 4.579259 4.296015 5.552199 5.533387 38 H 3.969432 2.874384 4.901451 5.023339 4.187875 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323654 4.700004 7.061392 3.989029 5.211868 43 H 7.551026 8.276481 2.211949 8.896370 9.535872 44 H 5.402229 4.693556 8.106447 5.875234 5.211911 45 H 9.239817 9.497024 2.735936 10.604702 10.837897 46 H 7.305299 6.537651 2.666694 8.560532 7.901788 47 H 11.245058 11.130000 4.657203 12.608257 12.507582 48 H 9.738721 8.758996 4.631820 10.965083 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763855 8.815013 0.000000 24 C 7.894089 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228544 8.128330 0.000000 26 C 8.980101 3.028771 11.066724 1.400548 9.295072 27 C 8.047127 3.765217 9.704331 1.400289 7.931181 28 C 10.048159 4.410189 12.167559 2.421230 10.159186 29 C 9.221495 4.947470 10.938258 2.420434 8.923963 30 C 10.157330 5.207353 12.109942 2.792413 9.990668 31 C 11.415345 6.621860 13.386674 4.230940 11.103747 32 H 4.775940 4.234027 4.824285 5.696455 5.927204 33 H 3.249913 3.800402 6.104908 4.647111 3.886485 34 H 2.646206 4.410900 5.194182 5.927456 4.133393 35 H 6.317106 4.857265 5.723637 4.842780 6.503510 36 H 5.993546 5.800002 4.322663 6.365262 6.457586 37 H 6.880162 4.686021 5.939096 5.334320 7.534550 38 H 3.771896 5.611251 5.075621 5.596461 3.255606 39 H 4.695350 7.212744 3.374477 7.350507 4.263932 40 H 4.572081 8.505804 2.162048 9.972977 5.820630 41 H 5.659587 9.383926 2.139944 9.782493 5.328592 42 H 1.081186 6.830481 4.884092 8.231083 3.149098 43 H 7.528468 1.079716 9.783714 2.942529 8.467951 44 H 3.131976 8.537503 5.763333 8.743883 1.080287 45 H 9.133786 2.734613 11.312908 2.160692 9.671325 46 H 7.397595 4.023474 8.789964 2.144554 7.166113 47 H 10.926221 5.077214 13.163929 3.406425 11.098892 48 H 9.545804 5.889416 11.089654 3.405707 9.021110 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522087 8.388423 33 H 5.755047 4.908987 6.846521 6.150358 7.016341 34 H 6.962538 6.385359 8.189909 7.704133 8.516593 35 H 6.162567 4.636104 7.099727 5.818027 6.952367 36 H 7.643251 6.328624 8.696051 7.561445 8.660596 37 H 6.466085 5.532118 7.557660 6.772072 7.691294 38 H 6.936984 5.226514 7.792177 6.311374 7.520280 39 H 8.741374 6.936249 9.624973 8.014152 9.302240 40 H 11.144687 10.212318 12.378212 11.543041 12.560929 41 H 11.163376 9.420717 12.093974 10.500037 11.792797 42 H 9.247440 8.547063 10.396175 9.777025 10.636712 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916586 8.402486 10.679079 9.285003 10.390048 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341167 0.000000 34 H 9.893785 2.573862 1.783483 0.000000 35 H 8.200747 3.061796 4.238089 4.687725 0.000000 36 H 9.943490 2.509400 4.736684 4.532748 1.778523 37 H 9.003761 2.491901 4.900986 4.835080 1.775137 38 H 8.697806 4.037876 2.548373 3.499531 3.434281 39 H 10.458433 4.277047 4.511724 4.671530 3.439445 40 H 13.925411 4.518385 6.127529 4.698698 6.488557 41 H 12.943049 5.762691 6.580691 6.223677 5.501808 42 H 11.942033 4.683708 3.643011 2.539145 6.703820 43 H 6.625249 5.171890 4.617357 5.172900 5.919775 44 H 11.413937 6.866886 4.775142 5.184956 7.118378 45 H 4.588771 6.832747 5.972478 6.974413 6.619820 46 H 4.605526 5.574609 4.396597 5.879912 3.792284 47 H 2.671226 8.955805 7.747479 9.034558 8.115542 48 H 2.672554 8.056062 6.631168 8.241813 6.046512 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791467 0.000000 39 H 3.052543 4.605690 2.415218 0.000000 40 H 5.022571 6.229373 5.996731 4.954909 0.000000 41 H 4.444068 6.216189 4.751088 2.506493 4.295010 42 H 6.219121 6.998026 4.581580 5.354637 4.198496 43 H 6.846022 5.664851 6.588530 8.267688 9.343634 44 H 7.141372 8.294926 3.774562 4.628930 6.596025 45 H 7.947509 6.666716 7.464453 9.247001 11.185454 46 H 5.505018 4.936366 4.299010 5.911040 9.446105 47 H 9.679184 8.465184 8.829143 10.685881 13.288409 48 H 7.813029 7.194283 6.398712 7.991249 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138567 0.000000 43 H 10.425420 7.478775 0.000000 44 H 5.536346 4.164860 9.324059 0.000000 45 H 11.601788 9.278583 2.277361 10.372162 0.000000 46 H 8.396538 7.964869 4.766841 7.606850 4.292403 47 H 13.148097 11.227592 4.714402 11.628739 2.464818 48 H 10.444484 10.192788 6.321581 9.266660 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958283561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000000 -0.000003 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000139 -0.000002745 -0.000001706 2 9 -0.000000088 -0.000002269 -0.000001045 3 9 0.000000207 0.000001166 -0.000001351 4 8 -0.000000097 0.000001266 0.000000334 5 7 0.000000103 -0.000000855 0.000002121 6 7 -0.000000060 -0.000000201 -0.000000941 7 7 -0.000000625 -0.000000070 0.000003212 8 7 -0.000000802 -0.000001138 0.000003490 9 7 -0.000000075 0.000002599 0.000001570 10 6 0.000000157 -0.000000001 -0.000000112 11 6 0.000000101 -0.000000399 -0.000001622 12 6 -0.000000084 -0.000001153 0.000001108 13 6 0.000000172 0.000000343 -0.000000716 14 6 0.000000209 0.000000991 -0.000002789 15 6 0.000000136 -0.000001156 -0.000001437 16 6 -0.000000075 -0.000000833 -0.000000747 17 6 0.000000084 0.000001804 -0.000000407 18 6 -0.000000151 -0.000000930 -0.000000794 19 6 0.000000041 -0.000000597 -0.000001243 20 6 0.000000084 0.000002080 -0.000000619 21 6 -0.000000001 -0.000002089 0.000002787 22 6 0.000000023 -0.000002829 -0.000001060 23 6 0.000000128 0.000000932 -0.000001174 24 6 -0.000000032 -0.000000294 -0.000000308 25 6 0.000000265 0.000000420 0.000004383 26 6 0.000000215 -0.000001050 -0.000000354 27 6 0.000000086 0.000001305 -0.000000021 28 6 -0.000000051 -0.000000322 -0.000000034 29 6 0.000000185 0.000001953 0.000000810 30 6 0.000000032 0.000001222 0.000000650 31 6 -0.000000040 0.000001826 0.000001184 32 1 0.000000130 -0.000001308 -0.000002262 33 1 -0.000000175 -0.000001365 0.000001427 34 1 -0.000000165 -0.000002401 0.000000491 35 1 0.000000240 0.000001895 -0.000002264 36 1 0.000000247 0.000001417 -0.000003010 37 1 0.000000267 0.000000653 -0.000003872 38 1 -0.000000046 0.000001393 0.000001481 39 1 0.000000182 0.000002731 -0.000000030 40 1 0.000000022 -0.000001521 -0.000001575 41 1 0.000000200 0.000003240 -0.000000512 42 1 -0.000000374 -0.000002936 0.000002318 43 1 -0.000000061 -0.000003509 -0.000001013 44 1 -0.000000307 0.000000972 0.000004983 45 1 -0.000000076 -0.000002283 -0.000000746 46 1 0.000000051 0.000001829 0.000000243 47 1 -0.000000096 -0.000000949 0.000000071 48 1 0.000000052 0.000003165 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001454 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 0.000000083 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= 5.91D-12 DEPred=-2.10D-11 R=-2.82D-01 Trust test=-2.82D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.21837497D-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= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.326379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575290 2.611118 2 9 0 -3.549020 -0.892813 1.752691 3 9 0 -6.948404 -0.977019 -1.461326 4 8 0 -0.786720 0.285416 -1.240529 5 7 0 -2.176565 2.001764 0.771948 6 7 0 1.562164 -1.048768 0.241949 7 7 0 -1.970171 2.735663 -0.340509 8 7 0 -3.793250 3.475003 0.761665 9 7 0 8.674526 0.822578 -1.718248 10 6 0 -1.503631 -0.190095 -0.129143 11 6 0 -0.871358 -1.552366 0.278038 12 6 0 -1.367112 0.826948 1.029340 13 6 0 -2.977646 -0.400927 -0.488530 14 6 0 -0.777688 -2.496319 -0.923289 15 6 0 0.491059 -1.368100 0.895014 16 6 0 -3.933645 -0.747340 0.463663 17 6 0 -3.427252 -0.257169 -1.801618 18 6 0 2.658344 -0.942797 1.073577 19 6 0 -5.271764 -0.946234 0.173251 20 6 0 -4.761803 -0.448905 -2.146726 21 6 0 -3.273812 2.445875 1.406094 22 6 0 2.401169 -1.189175 2.394516 23 6 0 -5.660468 -0.789915 -1.148809 24 6 0 3.961477 -0.574994 0.488682 25 6 0 -2.963015 3.608048 -0.300705 26 6 0 5.147299 -0.667937 1.228089 27 6 0 4.015765 -0.122091 -0.835230 28 6 0 6.361368 -0.307452 0.665596 29 6 0 5.226171 0.239316 -1.407618 30 6 0 6.402977 0.149105 -0.656886 31 6 0 7.661376 0.522259 -1.245570 32 1 0 -1.530177 -1.985195 1.038837 33 1 0 -0.318850 1.128051 1.100284 34 1 0 -1.690830 0.404722 1.980782 35 1 0 -0.106677 -2.071780 -1.670544 36 1 0 -1.762976 -2.646176 -1.370727 37 1 0 -0.385899 -3.465423 -0.607104 38 1 0 -1.007170 1.226935 -1.351378 39 1 0 -2.700781 0.002993 -2.562543 40 1 0 -5.980669 -1.210140 0.947696 41 1 0 -5.109329 -0.338290 -3.166639 42 1 0 -3.641024 1.995450 2.317815 43 1 0 3.078630 -1.157049 3.234636 44 1 0 -3.084621 4.365027 -1.061767 45 1 0 5.127635 -1.037492 2.247875 46 1 0 3.095186 -0.057233 -1.403559 47 1 0 7.278746 -0.382260 1.238557 48 1 0 5.267605 0.592408 -2.431942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723052 4.678975 0.000000 4 O 4.542654 4.240034 6.293556 0.000000 5 N 4.969747 3.350233 6.052364 2.987906 0.000000 6 N 2.561670 5.332060 8.679635 3.081403 4.854352 7 N 5.886817 4.476615 6.310550 2.866061 1.348617 8 N 7.035504 4.485487 5.892128 4.818866 2.187284 9 N 9.349404 12.822054 15.728334 9.488516 11.195434 10 C 3.804285 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127217 6.347196 2.385509 3.818292 12 C 3.566922 2.870808 6.372482 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415932 2.829039 14 C 3.956145 4.172815 6.377734 2.799781 5.006340 15 C 1.746747 4.157373 7.813507 2.987872 4.299692 16 C 5.211788 1.353031 3.584286 3.724781 3.277186 17 C 6.212561 3.612753 3.610054 2.753476 3.645578 18 C 2.536693 6.244602 9.935618 4.328054 5.669018 19 C 6.519925 2.337805 2.341775 4.861210 4.316178 20 C 7.362227 4.107718 2.351574 4.142669 4.605203 21 C 5.809651 3.367893 5.782813 4.225852 1.342881 22 C 1.716806 5.992038 10.115683 5.054760 5.811236 23 C 7.466656 3.589917 1.338451 4.991811 4.860079 24 C 3.983416 7.622748 11.090070 5.125997 6.662993 25 C 7.005428 4.981725 6.184917 4.081595 2.085483 26 C 4.705203 8.715029 12.394938 6.497348 7.808607 27 C 4.970295 8.032267 11.015258 4.836754 6.740826 28 C 6.079881 9.987002 13.495264 7.421587 8.845342 29 C 6.288639 9.395384 12.235302 6.015388 7.915631 30 C 6.759822 10.292419 13.422915 7.214635 8.892832 31 C 8.194241 11.690379 14.688092 8.451417 10.151079 32 H 2.793712 2.403874 6.051811 3.302107 4.047825 33 H 3.273680 3.865685 7.412432 2.531470 2.079010 34 H 3.199768 2.277826 6.434236 3.347909 2.061010 35 H 4.393189 4.995821 6.931919 2.490732 5.181116 36 H 4.824825 4.002497 5.448207 3.092613 5.134731 37 H 3.899061 4.710870 7.070242 3.825007 5.915945 38 H 5.158966 4.537574 6.337804 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343313 3.922846 40 H 6.935441 2.581013 2.606577 5.831134 4.981809 41 H 8.315992 5.190557 2.588100 4.773245 5.439617 42 H 5.661349 2.944467 5.835772 4.871661 2.129410 43 H 2.453882 6.796449 11.073657 6.086767 6.607571 44 H 7.963904 5.981782 6.604992 4.685673 3.126034 45 H 4.432969 8.691978 12.632994 6.992756 8.047781 46 H 4.894649 7.403078 10.085783 3.900407 6.063304 47 H 6.784593 10.851982 14.493271 8.464242 9.762387 48 H 7.113972 9.871672 12.354597 6.178071 8.225987 6 7 8 9 10 6 N 0.000000 7 N 5.209469 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611176 10.902644 12.985792 0.000000 10 C 3.205328 2.970251 4.412350 10.351118 0.000000 11 C 2.485346 4.469584 5.834877 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410752 1.547610 13 C 4.643617 3.297743 4.153436 11.780590 1.531774 14 C 2.987992 5.397711 6.898505 10.049448 2.544864 15 C 1.294501 4.942170 6.467514 8.865514 2.532861 16 C 5.508533 4.078386 4.235174 12.891523 2.562598 17 C 5.449502 3.635240 4.542410 12.150137 2.549900 18 C 1.380016 6.078968 7.825427 6.863329 4.397173 19 C 6.835043 4.972005 4.698890 14.184692 3.855129 20 C 6.786616 4.604031 4.979346 13.503155 3.841003 21 C 6.079016 2.198654 1.320684 12.456300 3.526873 22 C 2.314560 6.480226 7.924114 7.766402 4.755469 23 C 7.359866 5.167334 5.032489 14.436636 4.321898 24 C 2.458056 6.843424 8.752873 5.388560 5.513371 25 C 6.515954 1.322263 1.354852 12.049923 4.072484 26 C 3.737739 8.043840 9.864832 4.831550 6.804798 27 C 2.835349 6.651537 8.744706 4.834892 5.564793 28 C 4.874565 8.926776 10.836626 3.508616 7.905921 29 C 4.219618 7.691411 9.824735 3.511103 6.863608 30 C 5.067176 8.769264 10.818361 2.596150 7.931458 31 C 6.471570 9.923960 11.998173 1.157623 9.260195 32 H 3.327837 4.937883 5.917101 10.937142 2.141791 33 H 3.002248 2.717933 4.206460 9.429648 2.157013 34 H 3.964611 3.301471 3.915743 11.013539 2.200144 35 H 2.736643 5.324764 7.090364 9.246033 2.805020 36 H 4.026040 5.483472 6.792492 11.004294 2.764259 37 H 3.218084 6.405815 7.851948 10.085282 3.493644 38 H 3.784044 2.055599 4.157043 9.697079 1.936054 39 H 5.209998 3.597042 4.929371 11.436004 2.718802 40 H 7.577496 5.771735 5.173970 15.033760 4.716348 41 H 7.525429 5.224033 5.630706 13.908276 4.716928 42 H 6.375708 3.225888 2.152639 13.013002 3.915694 43 H 3.356720 7.309258 8.648365 7.730721 5.766032 44 H 7.252686 2.101675 2.149233 12.298677 4.911054 45 H 4.091020 8.444837 10.107108 5.636526 7.095209 46 H 2.457843 5.881172 8.038373 5.657044 4.773982 47 H 5.840956 9.887232 11.734352 3.484613 8.890314 48 H 4.855249 7.832818 10.030333 3.488474 7.194778 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171770 3.063571 1.393057 3.865569 4.488810 17 C 3.540494 3.665216 1.395353 3.578469 4.884583 18 C 3.669231 4.397528 5.873516 4.266992 2.215827 19 C 4.443191 4.373028 2.449141 4.878717 5.823148 20 C 4.715152 4.820696 2.436212 4.643476 6.139190 21 C 4.798982 2.529501 3.432433 6.006825 5.383482 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054977 5.078532 2.790128 5.177279 6.507903 24 C 4.935172 5.536390 7.009756 5.305171 3.583005 25 C 5.598200 3.471374 4.013399 6.513568 6.174336 26 C 6.157032 6.686683 8.308598 6.563298 4.720353 27 C 5.212392 5.775176 7.007550 5.349945 4.119446 28 C 7.349309 7.819756 9.410522 7.634253 5.969768 29 C 6.575061 7.053754 8.279930 6.615481 5.505196 30 C 7.528947 7.979794 9.398243 7.657101 6.297704 31 C 8.912520 9.315667 10.705801 8.968471 7.718096 32 H 1.095536 2.816883 2.633994 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720490 1.090097 2.898701 4.205175 3.013707 35 H 2.156734 4.157006 3.525815 1.090357 2.726636 36 H 2.170214 4.240239 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724735 38 H 3.224586 2.440771 2.697631 3.754802 3.745020 39 H 3.719520 3.919081 2.131040 3.554152 4.901270 40 H 5.164360 5.043937 3.425743 5.676782 6.473870 41 H 5.594656 5.741795 3.423487 5.334119 6.994419 42 H 4.941532 2.862908 3.749435 6.235338 5.514703 43 H 4.949763 5.344548 7.149277 5.826935 3.494838 44 H 6.458262 4.454275 4.801496 7.240110 7.034432 45 H 6.335083 6.866055 8.578387 6.859833 4.841216 46 H 4.560336 5.158766 6.150991 4.602059 3.712584 47 H 8.289509 8.732515 10.400806 8.605171 6.867503 48 H 7.044922 7.486985 8.529228 6.954268 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765450 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394139 4.197548 6.839894 4.125303 4.818339 22 C 6.637265 7.242007 1.368108 7.991680 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897043 7.742080 1.474970 9.246083 9.113555 25 C 4.527227 4.172309 7.361964 5.128006 4.806485 26 C 9.113407 9.103338 2.508848 10.476020 10.470322 27 C 8.079058 7.506707 2.481873 9.378403 8.881021 28 C 10.306385 10.094887 3.779219 11.661055 11.474061 29 C 9.400926 8.676604 3.761310 10.682289 10.038901 30 C 10.435756 9.904992 4.267204 11.755360 11.279607 31 C 11.788888 11.129886 5.705713 13.093343 12.493623 32 H 2.764013 3.827944 4.316423 3.978461 4.790762 33 H 4.121786 4.472363 3.626680 5.449166 5.724481 34 H 2.942638 4.214239 4.642644 4.232652 5.214966 35 H 4.577626 3.786319 4.055878 5.598621 4.952844 36 H 3.417948 2.943269 5.331435 4.193479 3.797780 37 H 4.595761 4.579256 4.296016 5.552202 5.533385 38 H 3.969432 2.874383 4.901442 5.023337 4.187873 39 H 3.352741 1.083720 6.544930 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323613 4.699971 7.061406 3.988982 5.211827 43 H 7.551036 8.276481 2.211949 8.896381 9.535874 44 H 5.402229 4.693557 8.106438 5.875233 5.211911 45 H 9.239827 9.497020 2.735935 10.604711 10.837893 46 H 7.305287 6.537631 2.666694 8.560520 7.901770 47 H 11.245064 11.129991 4.657203 12.608261 12.507573 48 H 9.738709 8.758974 4.631820 10.965070 10.087353 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763822 8.815019 0.000000 24 C 7.894093 2.538500 9.762653 0.000000 25 C 2.088158 7.684532 5.228539 8.128318 0.000000 26 C 8.980124 3.028773 11.066723 1.400548 9.295077 27 C 8.047107 3.765215 9.704320 1.400289 7.931143 28 C 10.048176 4.410190 12.167555 2.421230 10.159183 29 C 9.221474 4.947468 10.938245 2.420434 8.923921 30 C 10.157327 5.207352 12.109932 2.792412 9.990644 31 C 11.415339 6.621858 13.386661 4.230939 11.103718 32 H 4.775932 4.234028 4.824292 5.696455 5.927206 33 H 3.249921 3.800405 6.104908 4.647109 3.886485 34 H 2.646206 4.410911 5.194182 5.927460 4.133393 35 H 6.317093 4.857263 5.723633 4.842779 6.503505 36 H 5.993526 5.800001 4.322661 6.365262 6.457582 37 H 6.880150 4.686019 5.939096 5.334324 7.534548 38 H 3.771888 5.611246 5.075618 5.596447 3.255602 39 H 4.695329 7.212738 3.374476 7.350492 4.263930 40 H 4.572051 8.505817 2.162048 9.972982 5.820625 41 H 5.659558 9.383925 2.139944 9.782481 5.328586 42 H 1.081186 6.830507 4.884045 8.231096 3.149098 43 H 7.528489 1.079716 9.783722 2.942528 8.467955 44 H 3.131976 8.537502 5.763332 8.743866 1.080287 45 H 9.133825 2.734617 11.312910 2.160692 9.671346 46 H 7.397556 4.023472 8.789948 2.144554 7.166057 47 H 10.926249 5.077215 13.163927 3.406425 11.098899 48 H 9.545767 5.889413 11.089636 3.405707 9.021051 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143351 8.076547 7.522089 8.388423 33 H 5.755058 4.908967 6.846527 6.150339 7.016334 34 H 6.962553 6.385349 8.189920 7.704123 8.516592 35 H 6.162557 4.636116 7.099719 5.818038 6.952369 36 H 7.643243 6.328634 8.696045 7.561454 8.660598 37 H 6.466076 5.532139 7.557656 6.772093 7.691302 38 H 6.936979 5.226486 7.792168 6.311346 7.520261 39 H 8.741361 6.936228 9.624958 8.014129 9.302220 40 H 11.144696 10.212314 12.378218 11.543035 12.560928 41 H 11.163365 9.420699 12.093960 10.500016 11.792778 42 H 9.247473 8.547052 10.396203 9.777014 10.636720 43 H 2.923158 4.302693 4.254192 5.302102 5.282165 44 H 9.916586 8.402442 10.679071 9.284953 10.390017 45 H 1.084859 3.402903 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339906 3.341166 0.000000 34 H 9.893782 2.573863 1.783483 0.000000 35 H 8.200750 3.061796 4.238092 4.687727 0.000000 36 H 9.943493 2.509401 4.736685 4.532747 1.778523 37 H 9.003771 2.491901 4.900987 4.835083 1.775137 38 H 8.697785 4.037876 2.548374 3.499531 3.434279 39 H 10.458411 4.277048 4.511724 4.671530 3.439436 40 H 13.925408 4.518395 6.127529 4.698698 6.488557 41 H 12.943028 5.762696 6.580690 6.223677 5.501801 42 H 11.942038 4.683694 3.643021 2.539146 6.703803 43 H 6.625246 5.171891 4.617359 5.172912 5.919773 44 H 11.413900 6.866888 4.775141 5.184957 7.118374 45 H 4.588771 6.832743 5.972499 6.974438 6.619803 46 H 4.605526 5.574613 4.396563 5.879890 3.792309 47 H 2.671225 8.955804 7.747492 9.034574 8.115530 48 H 2.672553 8.056065 6.631140 8.241795 6.046531 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052540 4.605685 2.415217 0.000000 40 H 5.022571 6.229378 5.996729 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506493 4.295010 42 H 6.219092 6.998009 4.581570 5.354609 4.198448 43 H 6.846022 5.664850 6.588525 8.267682 9.343650 44 H 7.141370 8.294924 3.774560 4.628931 6.596023 45 H 7.947494 6.666695 7.464455 9.246990 11.185468 46 H 5.505037 4.936401 4.298969 5.911016 9.446095 47 H 9.679174 8.465173 8.829138 10.685867 13.288419 48 H 7.813045 7.194313 6.398675 7.991223 11.882541 41 42 43 44 45 41 H 0.000000 42 H 6.138526 0.000000 43 H 10.425419 7.478807 0.000000 44 H 5.536346 4.164860 9.324058 0.000000 45 H 11.601780 9.278632 2.277371 10.372179 0.000000 46 H 8.396518 7.964839 4.766835 7.606787 4.292403 47 H 13.148084 11.227631 4.714405 11.628740 2.464819 48 H 10.444460 10.192762 6.321576 9.266591 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5966603728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 869. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1619 869. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000003168 -0.000001601 2 9 0.000000006 -0.000002309 -0.000001117 3 9 0.000000052 0.000001136 -0.000001404 4 8 0.000000167 0.000001460 0.000000464 5 7 -0.000000801 -0.000001238 0.000002122 6 7 0.000000138 -0.000000197 -0.000000933 7 7 0.000000429 0.000000466 0.000003283 8 7 0.000000294 -0.000000991 0.000004522 9 7 0.000000067 0.000002459 0.000001532 10 6 -0.000000112 0.000000048 -0.000000226 11 6 0.000000044 -0.000000343 -0.000001794 12 6 -0.000000010 -0.000001349 0.000000944 13 6 -0.000000224 0.000000310 -0.000000334 14 6 0.000000176 0.000000892 -0.000002797 15 6 0.000000120 -0.000000830 -0.000001356 16 6 0.000000233 -0.000000768 -0.000001111 17 6 0.000000157 0.000001796 -0.000000315 18 6 0.000000088 -0.000001156 -0.000000837 19 6 -0.000000009 -0.000000609 -0.000001291 20 6 0.000000239 0.000002132 -0.000000729 21 6 -0.000000313 -0.000001755 0.000002656 22 6 -0.000000101 -0.000002419 -0.000001124 23 6 0.000000111 0.000000879 -0.000000912 24 6 0.000000092 -0.000000332 -0.000000288 25 6 -0.000000880 -0.000000448 0.000003735 26 6 -0.000000174 -0.000001020 -0.000000405 27 6 0.000000026 0.000001183 0.000000249 28 6 -0.000000173 -0.000000414 0.000000301 29 6 -0.000000078 0.000001931 0.000000659 30 6 0.000000072 0.000001173 0.000000532 31 6 0.000000083 0.000002135 0.000001084 32 1 -0.000000001 -0.000001311 -0.000002169 33 1 -0.000000095 -0.000001237 0.000001401 34 1 -0.000000174 -0.000002457 0.000000499 35 1 0.000000241 0.000001898 -0.000002241 36 1 0.000000276 0.000001409 -0.000002981 37 1 0.000000279 0.000000657 -0.000003865 38 1 -0.000000007 0.000001515 0.000001494 39 1 0.000000070 0.000002715 -0.000000002 40 1 0.000000046 -0.000001539 -0.000001570 41 1 0.000000166 0.000003248 -0.000000576 42 1 -0.000000255 -0.000002859 0.000002021 43 1 -0.000000128 -0.000003498 -0.000001063 44 1 -0.000000258 0.000001011 0.000004947 45 1 -0.000000034 -0.000002196 -0.000000800 46 1 0.000000093 0.000001792 0.000000217 47 1 0.000000015 -0.000000923 0.000000131 48 1 0.000000086 0.000003122 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000092 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= 5.00D-12 DEPred=-2.33D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.72637706D-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= 2.99135050D-03 Quartic linear search produced a step of -0.54916. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 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1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85798 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13219 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.431172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575291 2.611113 2 9 0 -3.549015 -0.892818 1.752689 3 9 0 -6.948406 -0.977027 -1.461322 4 8 0 -0.786722 0.285422 -1.240533 5 7 0 -2.176568 2.001764 0.771949 6 7 0 1.562165 -1.048764 0.241946 7 7 0 -1.970182 2.735661 -0.340510 8 7 0 -3.793245 3.475012 0.761685 9 7 0 8.674534 0.822563 -1.718244 10 6 0 -1.503632 -0.190092 -0.129148 11 6 0 -0.871358 -1.552364 0.278031 12 6 0 -1.367113 0.826949 1.029336 13 6 0 -2.977648 -0.400926 -0.488533 14 6 0 -0.777685 -2.496314 -0.923298 15 6 0 0.491059 -1.368097 0.895009 16 6 0 -3.933644 -0.747344 0.463661 17 6 0 -3.427256 -0.257167 -1.801620 18 6 0 2.658344 -0.942794 1.073576 19 6 0 -5.271763 -0.946241 0.173252 20 6 0 -4.761807 -0.448906 -2.146725 21 6 0 -3.273805 2.445882 1.406108 22 6 0 2.401166 -1.189173 2.394514 23 6 0 -5.660470 -0.789921 -1.148807 24 6 0 3.961478 -0.574993 0.488683 25 6 0 -2.963024 3.608050 -0.300697 26 6 0 5.147296 -0.667922 1.228097 27 6 0 4.015771 -0.122106 -0.835234 28 6 0 6.361367 -0.307440 0.665605 29 6 0 5.226177 0.239298 -1.407621 30 6 0 6.402981 0.149099 -0.656883 31 6 0 7.661382 0.522249 -1.245566 32 1 0 -1.530177 -1.985194 1.038828 33 1 0 -0.318851 1.128053 1.100279 34 1 0 -1.690828 0.404720 1.980779 35 1 0 -0.106675 -2.071773 -1.670552 36 1 0 -1.762973 -2.646172 -1.370737 37 1 0 -0.385895 -3.465418 -0.607114 38 1 0 -1.007176 1.226940 -1.351381 39 1 0 -2.700789 0.002998 -2.562545 40 1 0 -5.980665 -1.210150 0.947698 41 1 0 -5.109336 -0.338291 -3.166638 42 1 0 -3.641008 1.995459 2.317834 43 1 0 3.078625 -1.157048 3.234636 44 1 0 -3.084635 4.365028 -1.061759 45 1 0 5.127630 -1.037463 2.247887 46 1 0 3.095193 -0.057259 -1.403568 47 1 0 7.278743 -0.382238 1.238570 48 1 0 5.267616 0.592376 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542656 4.240034 6.293558 0.000000 5 N 4.969745 3.350233 6.052365 2.987906 0.000000 6 N 2.561670 5.332056 8.679636 3.081407 4.854354 7 N 5.886818 4.476612 6.310545 2.866059 1.348617 8 N 7.035499 4.485496 5.892152 4.818873 2.187283 9 N 9.349405 12.822053 15.728343 9.488525 11.195445 10 C 3.804285 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347194 2.385509 3.818291 12 C 3.566921 2.870807 6.372483 2.404664 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956145 4.172814 6.377734 2.799781 5.006340 15 C 1.746748 4.157367 7.813505 2.987874 4.299691 16 C 5.211782 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244597 9.935618 4.328059 5.669018 19 C 6.519918 2.337805 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605204 21 C 5.809645 3.367904 5.782833 4.225858 1.342880 22 C 1.716806 5.992030 10.115679 5.054763 5.811234 23 C 7.466651 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622744 11.090073 5.126003 6.662996 25 C 7.005427 4.981725 6.184921 4.081597 2.085482 26 C 4.705203 8.715022 12.394939 6.497351 7.808603 27 C 4.970296 8.032268 11.015264 4.836764 6.740840 28 C 6.079881 9.986996 13.495266 7.421592 8.845342 29 C 6.288639 9.395384 12.235310 6.015398 7.915646 30 C 6.759823 10.292417 13.422921 7.214643 8.892839 31 C 8.194242 11.690378 14.688100 8.451425 10.151088 32 H 2.793711 2.403870 6.051806 3.302107 4.047824 33 H 3.273682 3.865684 7.412432 2.531469 2.079010 34 H 3.199764 2.277825 6.434237 3.347908 2.061010 35 H 4.393190 4.995820 6.931921 2.490732 5.181117 36 H 4.824825 4.002497 5.448208 3.092614 5.134732 37 H 3.899061 4.710867 7.070241 3.825008 5.915945 38 H 5.158969 4.537573 6.337805 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922846 40 H 6.935432 2.581013 2.606577 5.831134 4.981810 41 H 8.315990 5.190556 2.588100 4.773247 5.439619 42 H 5.661339 2.944486 5.835801 4.871668 2.129410 43 H 2.453882 6.796440 11.073652 6.086770 6.607569 44 H 7.963904 5.981781 6.604993 4.685675 3.126034 45 H 4.432968 8.691968 12.632993 6.992758 8.047770 46 H 4.894650 7.403082 10.085792 3.900421 6.063326 47 H 6.784592 10.851974 14.493273 8.464246 9.762382 48 H 7.113973 9.871675 12.354607 6.178082 8.226008 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902664 12.985801 0.000000 10 C 3.205330 2.970248 4.412357 10.351124 0.000000 11 C 2.485347 4.469582 5.834882 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410758 1.547609 13 C 4.643619 3.297738 4.153449 11.780597 1.531774 14 C 2.987992 5.397709 6.898515 10.049445 2.544865 15 C 1.294501 4.942171 6.467514 8.865514 2.532862 16 C 5.508532 4.078381 4.235188 12.891527 2.562598 17 C 5.449506 3.635234 4.542427 12.150148 2.549900 18 C 1.380016 6.078974 7.825425 6.863330 4.397175 19 C 6.835042 4.972001 4.698909 14.184697 3.855129 20 C 6.786620 4.604025 4.979367 13.503166 3.841003 21 C 6.079016 2.198654 1.320684 12.456305 3.526880 22 C 2.314560 6.480229 7.924107 7.766402 4.755469 23 C 7.359868 5.167330 5.032511 14.436645 4.321898 24 C 2.458056 6.843434 8.752873 5.388561 5.513374 25 C 6.515958 1.322263 1.354852 12.049943 4.072485 26 C 3.737740 8.043843 9.864822 4.831550 6.804799 27 C 2.835347 6.651558 8.744720 4.834892 5.564799 28 C 4.874565 8.926783 10.836619 3.508616 7.905923 29 C 4.219616 7.691434 9.824750 3.511104 6.863615 30 C 5.067176 8.769279 10.818366 2.596150 7.931462 31 C 6.471570 9.923978 11.998180 1.157623 9.260200 32 H 3.327837 4.937880 5.917105 10.937142 2.141791 33 H 3.002248 2.717935 4.206456 9.429654 2.157012 34 H 3.964609 3.301471 3.915742 11.013541 2.200144 35 H 2.736644 5.324762 7.090373 9.246031 2.805021 36 H 4.026040 5.483469 6.792505 11.004292 2.764260 37 H 3.218083 6.405812 7.851956 10.085275 3.493645 38 H 3.784050 2.055598 4.157049 9.697093 1.936053 39 H 5.210005 3.597037 4.929387 11.436018 2.718803 40 H 7.577494 5.771731 5.173988 15.033763 4.716348 41 H 7.525434 5.224028 5.630728 13.908289 4.716928 42 H 6.375706 3.225888 2.152638 13.013001 3.915703 43 H 3.356720 7.309262 8.648356 7.730723 5.766032 44 H 7.252693 2.101676 2.149233 12.298703 4.911054 45 H 4.091022 8.444833 10.107088 5.636526 7.095208 46 H 2.457840 5.881201 8.038398 5.657044 4.773991 47 H 5.840957 9.887235 11.734339 3.484613 8.890314 48 H 4.855247 7.832848 10.030358 3.488475 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488807 17 C 3.540494 3.665216 1.395353 3.578471 4.884585 18 C 3.669231 4.397527 5.873517 4.266993 2.215827 19 C 4.443189 4.373028 2.449141 4.878717 5.823145 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798987 2.529501 3.432446 6.006834 5.383481 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507902 24 C 4.935173 5.536391 7.009759 5.305171 3.583005 25 C 5.598201 3.471374 4.013400 6.513570 6.174337 26 C 6.157033 6.686679 8.308599 6.563301 4.720353 27 C 5.212391 5.775185 7.007556 5.349938 4.119445 28 C 7.349310 7.819753 9.410525 7.634255 5.969768 29 C 6.575060 7.053763 8.279937 6.615475 5.505195 30 C 7.528947 7.979798 9.398248 7.657099 6.297704 31 C 8.912520 9.315672 10.705807 8.968469 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720489 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754803 3.745023 39 H 3.719521 3.919081 2.131040 3.554155 4.901273 40 H 5.164357 5.043937 3.425743 5.676781 6.473865 41 H 5.594656 5.741796 3.423487 5.334120 6.994420 42 H 4.941539 2.862908 3.749454 6.235350 5.514701 43 H 4.949763 5.344546 7.149276 5.826936 3.494838 44 H 6.458263 4.454275 4.801495 7.240111 7.034434 45 H 6.335086 6.866046 8.578386 6.859840 4.841217 46 H 4.560334 5.158782 6.151000 4.602048 3.712583 47 H 8.289510 8.732510 10.400807 8.605175 6.867504 48 H 7.044920 7.486999 8.529237 6.954258 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765453 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394154 4.197564 6.839890 4.125320 4.818358 22 C 6.637260 7.242008 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742086 1.474970 9.246083 9.113560 25 C 4.527229 4.172311 7.361968 5.128008 4.806488 26 C 9.113404 9.103343 2.508848 10.476018 10.470326 27 C 8.079062 7.506717 2.481873 9.378407 8.881029 28 C 10.306383 10.094893 3.779219 11.661054 11.474067 29 C 9.400930 8.676614 3.761310 10.682294 10.038911 30 C 10.435758 9.905001 4.267204 11.755362 11.279616 31 C 11.788890 11.129896 5.705713 13.093347 12.493633 32 H 2.764009 3.827941 4.316423 3.978456 4.790758 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942638 4.214239 4.642640 4.232652 5.214966 35 H 4.577627 3.786322 4.055880 5.598622 4.952847 36 H 3.417949 2.943271 5.331435 4.193480 3.797782 37 H 4.595760 4.579257 4.296015 5.552201 5.533386 38 H 3.969432 2.874383 4.901448 5.023338 4.187874 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323637 4.699991 7.061398 3.989009 5.211852 43 H 7.551031 8.276481 2.211949 8.896375 9.535873 44 H 5.402228 4.693557 8.106444 5.875233 5.211912 45 H 9.239822 9.497023 2.735936 10.604707 10.837896 46 H 7.305294 6.537642 2.666694 8.560526 7.901780 47 H 11.245061 11.129996 4.657203 12.608259 12.507578 48 H 9.738716 8.758986 4.631820 10.965077 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763841 8.815016 0.000000 24 C 7.894091 2.538500 9.762656 0.000000 25 C 2.088158 7.684532 5.228542 8.128326 0.000000 26 C 8.980112 3.028772 11.066723 1.400548 9.295076 27 C 8.047117 3.765216 9.704326 1.400289 7.931164 28 C 10.048167 4.410190 12.167557 2.421230 10.159186 29 C 9.221485 4.947469 10.938253 2.420434 8.923945 30 C 10.157329 5.207353 12.109938 2.792413 9.990658 31 C 11.415343 6.621859 13.386668 4.230939 11.103735 32 H 4.775937 4.234028 4.824287 5.696455 5.927205 33 H 3.249916 3.800404 6.104908 4.647110 3.886485 34 H 2.646206 4.410905 5.194182 5.927457 4.133393 35 H 6.317100 4.857264 5.723635 4.842780 6.503508 36 H 5.993538 5.800001 4.322662 6.365262 6.457584 37 H 6.880157 4.686019 5.939096 5.334321 7.534549 38 H 3.771893 5.611250 5.075619 5.596456 3.255604 39 H 4.695343 7.212742 3.374476 7.350501 4.263933 40 H 4.572067 8.505810 2.162048 9.972979 5.820627 41 H 5.659576 9.383926 2.139944 9.782488 5.328590 42 H 1.081186 6.830493 4.884073 8.231088 3.149098 43 H 7.528478 1.079716 9.783718 2.942529 8.467954 44 H 3.131976 8.537504 5.763333 8.743877 1.080287 45 H 9.133805 2.734615 11.312909 2.160692 9.671336 46 H 7.397577 4.023473 8.789957 2.144554 7.166087 47 H 10.926234 5.077214 13.163928 3.406425 11.098897 48 H 9.545786 5.889415 11.089646 3.405707 9.021083 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143350 8.076547 7.522088 8.388423 33 H 5.755053 4.908978 6.846525 6.150349 7.016338 34 H 6.962545 6.385354 8.189915 7.704128 8.516593 35 H 6.162562 4.636110 7.099723 5.818032 6.952368 36 H 7.643247 6.328629 8.696048 7.561449 8.660596 37 H 6.466080 5.532128 7.557657 6.772082 7.691297 38 H 6.936983 5.226502 7.792174 6.311362 7.520272 39 H 8.741369 6.936240 9.624967 8.014142 9.302232 40 H 11.144691 10.212317 12.378215 11.543039 12.560928 41 H 11.163371 9.420709 12.093969 10.500028 11.792789 42 H 9.247455 8.547057 10.396188 9.777019 10.636715 43 H 2.923156 4.302695 4.254192 5.302104 5.282166 44 H 9.916588 8.402467 10.679078 9.284981 10.390035 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339911 3.341167 0.000000 34 H 9.893783 2.573863 1.783483 0.000000 35 H 8.200748 3.061796 4.238090 4.687726 0.000000 36 H 9.943491 2.509401 4.736685 4.532748 1.778523 37 H 9.003765 2.491901 4.900986 4.835081 1.775137 38 H 8.697797 4.037876 2.548374 3.499531 3.434280 39 H 10.458424 4.277047 4.511724 4.671530 3.439440 40 H 13.925410 4.518389 6.127529 4.698698 6.488558 41 H 12.943040 5.762692 6.580691 6.223677 5.501805 42 H 11.942035 4.683702 3.643015 2.539146 6.703813 43 H 6.625248 5.171890 4.617359 5.172906 5.919774 44 H 11.413922 6.866887 4.775141 5.184956 7.118377 45 H 4.588771 6.832745 5.972489 6.974425 6.619812 46 H 4.605526 5.574611 4.396580 5.879901 3.792296 47 H 2.671225 8.955804 7.747486 9.034566 8.115536 48 H 2.672553 8.056063 6.631154 8.241804 6.046521 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052541 4.605687 2.415218 0.000000 40 H 5.022572 6.229376 5.996730 4.954909 0.000000 41 H 4.444066 6.216188 4.751087 2.506493 4.295010 42 H 6.219109 6.998019 4.581576 5.354626 4.198475 43 H 6.846022 5.664849 6.588529 8.267686 9.343641 44 H 7.141372 8.294926 3.774562 4.628932 6.596023 45 H 7.947502 6.666705 7.464455 9.246997 11.185460 46 H 5.505028 4.936382 4.298991 5.911029 9.446100 47 H 9.679179 8.465177 8.829142 10.685875 13.288414 48 H 7.813036 7.194297 6.398696 7.991238 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138551 0.000000 43 H 10.425420 7.478790 0.000000 44 H 5.536347 4.164860 9.324060 0.000000 45 H 11.601784 9.278606 2.277366 10.372172 0.000000 46 H 8.396529 7.964854 4.766838 7.606822 4.292403 47 H 13.148091 11.227610 4.714403 11.628742 2.464818 48 H 10.444474 10.192775 6.321579 9.266629 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5961421194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 494 441. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 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 -0.000000107 -0.000002876 -0.000001619 2 9 -0.000000051 -0.000002310 -0.000001094 3 9 0.000000094 0.000001157 -0.000001392 4 8 0.000000059 0.000001332 0.000000382 5 7 -0.000000395 -0.000001055 0.000002351 6 7 0.000000121 -0.000000257 -0.000000970 7 7 -0.000000044 0.000000174 0.000003181 8 7 -0.000000334 -0.000001324 0.000003960 9 7 0.000000043 0.000002539 0.000001524 10 6 -0.000000064 0.000000007 -0.000000161 11 6 0.000000054 -0.000000430 -0.000001733 12 6 -0.000000081 -0.000001244 0.000001018 13 6 -0.000000074 0.000000303 -0.000000540 14 6 0.000000195 0.000000939 -0.000002795 15 6 0.000000095 -0.000001036 -0.000001384 16 6 0.000000116 -0.000000780 -0.000001002 17 6 0.000000190 0.000001810 -0.000000268 18 6 -0.000000019 -0.000001025 -0.000000842 19 6 0.000000066 -0.000000618 -0.000001224 20 6 0.000000175 0.000002134 -0.000000694 21 6 -0.000000161 -0.000001867 0.000002638 22 6 -0.000000039 -0.000002605 -0.000001105 23 6 0.000000109 0.000000885 -0.000001017 24 6 0.000000049 -0.000000292 -0.000000308 25 6 -0.000000275 0.000000205 0.000004147 26 6 -0.000000035 -0.000001038 -0.000000384 27 6 0.000000072 0.000001232 0.000000160 28 6 -0.000000098 -0.000000312 0.000000085 29 6 0.000000114 0.000001903 0.000000759 30 6 0.000000114 0.000001229 0.000000529 31 6 -0.000000165 0.000001914 0.000001232 32 1 0.000000077 -0.000001304 -0.000002213 33 1 -0.000000098 -0.000001299 0.000001408 34 1 -0.000000158 -0.000002421 0.000000495 35 1 0.000000241 0.000001896 -0.000002253 36 1 0.000000274 0.000001425 -0.000002987 37 1 0.000000268 0.000000669 -0.000003870 38 1 -0.000000027 0.000001485 0.000001478 39 1 0.000000119 0.000002743 -0.000000013 40 1 0.000000030 -0.000001542 -0.000001579 41 1 0.000000169 0.000003260 -0.000000561 42 1 -0.000000289 -0.000002891 0.000002108 43 1 -0.000000100 -0.000003487 -0.000001037 44 1 -0.000000273 0.000001004 0.000004946 45 1 -0.000000054 -0.000002216 -0.000000774 46 1 0.000000084 0.000001791 0.000000222 47 1 -0.000000050 -0.000000918 0.000000110 48 1 0.000000063 0.000003111 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001448 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 0.000000061 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=-2.43D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.02520536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02244 -0.00000 0.00000 -0.00000 -0.00000 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3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.517575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575252 2.611123 2 9 0 -3.549022 -0.892846 1.752678 3 9 0 -6.948393 -0.977035 -1.461353 4 8 0 -0.786717 0.285441 -1.240514 5 7 0 -2.176591 2.001762 0.771966 6 7 0 1.562171 -1.048761 0.241948 7 7 0 -1.970198 2.735670 -0.340485 8 7 0 -3.793279 3.474998 0.761696 9 7 0 8.674545 0.822514 -1.718269 10 6 0 -1.503633 -0.190083 -0.129137 11 6 0 -0.871354 -1.552353 0.278039 12 6 0 -1.367130 0.826952 1.029354 13 6 0 -2.977644 -0.400923 -0.488534 14 6 0 -0.777680 -2.496303 -0.923290 15 6 0 0.491064 -1.368083 0.895016 16 6 0 -3.933643 -0.747358 0.463650 17 6 0 -3.427246 -0.257151 -1.801622 18 6 0 2.658349 -0.942781 1.073577 19 6 0 -5.271760 -0.946260 0.173230 20 6 0 -4.761794 -0.448893 -2.146737 21 6 0 -3.273839 2.445867 1.406116 22 6 0 2.401171 -1.189140 2.394519 23 6 0 -5.660460 -0.789926 -1.148829 24 6 0 3.961485 -0.574992 0.488678 25 6 0 -2.963046 3.608051 -0.300676 26 6 0 5.147302 -0.667912 1.228095 27 6 0 4.015779 -0.122129 -0.835247 28 6 0 6.361374 -0.307442 0.665597 29 6 0 5.226187 0.239262 -1.407639 30 6 0 6.402990 0.149075 -0.656899 31 6 0 7.661392 0.522211 -1.245587 32 1 0 -1.530170 -1.985185 1.038838 33 1 0 -0.318871 1.128063 1.100309 34 1 0 -1.690851 0.404715 1.980791 35 1 0 -0.106673 -2.071758 -1.670545 36 1 0 -1.762967 -2.646165 -1.370726 37 1 0 -0.385884 -3.465405 -0.607107 38 1 0 -1.007176 1.226958 -1.351360 39 1 0 -2.700775 0.003028 -2.562540 40 1 0 -5.980665 -1.210183 0.947669 41 1 0 -5.109318 -0.338267 -3.166651 42 1 0 -3.641049 1.995434 2.317834 43 1 0 3.078630 -1.157005 3.234640 44 1 0 -3.084655 4.365035 -1.061733 45 1 0 5.127634 -1.037434 2.247891 46 1 0 3.095203 -0.057289 -1.403582 47 1 0 7.278749 -0.382231 1.238565 48 1 0 5.267627 0.592323 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429352 0.000000 3 F 8.723055 4.678975 0.000000 4 O 4.542640 4.240034 6.293558 0.000000 5 N 4.969730 3.350241 6.052359 2.987907 0.000000 6 N 2.561670 5.332063 8.679636 3.081406 4.854375 7 N 5.886798 4.476622 6.310543 2.866061 1.348616 8 N 7.035486 4.485507 5.892139 4.818873 2.187283 9 N 9.349405 12.822071 15.728337 9.488528 11.195493 10 C 3.804276 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347195 2.385509 3.818291 12 C 3.566906 2.870811 6.372480 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415933 2.829036 14 C 3.956152 4.172795 6.377726 2.799788 5.006340 15 C 1.746748 4.157370 7.813508 2.987867 4.299695 16 C 5.211786 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753479 3.645570 18 C 2.536693 6.244608 9.935620 4.328051 5.669035 19 C 6.519925 2.337805 2.341775 4.861211 4.316178 20 C 7.362227 4.107718 2.351574 4.142671 4.605194 21 C 5.809635 3.367913 5.782819 4.225857 1.342880 22 C 1.716806 5.992040 10.115685 5.054748 5.811234 23 C 7.466658 3.589917 1.338451 4.991813 4.860074 24 C 3.983416 7.622757 11.090072 5.125999 6.663024 25 C 7.005409 4.981737 6.184915 4.081598 2.085482 26 C 4.705203 8.715034 12.394940 6.497345 7.808625 27 C 4.970296 8.032283 11.015260 4.836768 6.740883 28 C 6.079880 9.987011 13.495265 7.421588 8.845371 29 C 6.288640 9.395401 12.235304 6.015403 7.915694 30 C 6.759823 10.292433 13.422917 7.214643 8.892880 31 C 8.194242 11.690395 14.688094 8.451427 10.151133 32 H 2.793714 2.403858 6.051815 3.302108 4.047818 33 H 3.273657 3.865687 7.412430 2.531470 2.079011 34 H 3.199757 2.277827 6.434232 3.347908 2.061010 35 H 4.393196 4.995804 6.931906 2.490738 5.181119 36 H 4.824831 4.002471 5.448197 3.092626 5.134729 37 H 3.899073 4.710848 7.070237 3.825012 5.915944 38 H 5.158951 4.537576 6.337803 0.973316 2.544870 39 H 6.411974 4.488120 4.496153 2.343316 3.922836 40 H 6.935442 2.581013 2.606577 5.831135 4.981811 41 H 8.315994 5.190556 2.588100 4.773248 5.439607 42 H 5.661334 2.944491 5.835782 4.871666 2.129409 43 H 2.453882 6.796452 11.073659 6.086752 6.607565 44 H 7.963884 5.981793 6.604989 4.685677 3.126034 45 H 4.432968 8.691979 12.632996 6.992747 8.047781 46 H 4.894651 7.403097 10.085786 3.900430 6.063375 47 H 6.784592 10.851989 14.493272 8.464240 9.762408 48 H 7.113973 9.871693 12.354599 6.178092 8.226064 6 7 8 9 10 6 N 0.000000 7 N 5.209489 0.000000 8 N 7.029607 2.255001 0.000000 9 N 7.611176 10.902707 12.985859 0.000000 10 C 3.205337 2.970249 4.412356 10.351135 0.000000 11 C 2.485347 4.469583 5.834881 10.037401 1.556069 12 C 3.566386 2.425563 3.601387 10.410796 1.547609 13 C 4.643621 3.297739 4.153445 11.780601 1.531774 14 C 2.987986 5.397713 6.898511 10.049432 2.544865 15 C 1.294501 4.942172 6.467519 8.865514 2.532861 16 C 5.508536 4.078387 4.235189 12.891535 2.562597 17 C 5.449505 3.635229 4.542413 12.150143 2.549900 18 C 1.380016 6.078983 7.825442 6.863329 4.397177 19 C 6.835045 4.972004 4.698907 14.184701 3.855128 20 C 6.786618 4.604019 4.979350 13.503157 3.841003 21 C 6.079038 2.198654 1.320684 12.456361 3.526878 22 C 2.314560 6.480220 7.924109 7.766402 4.755465 23 C 7.359868 5.167328 5.032499 14.436641 4.321898 24 C 2.458056 6.843454 8.752903 5.388560 5.513380 25 C 6.515975 1.322263 1.354852 12.049993 4.072485 26 C 3.737740 8.043856 9.864847 4.831550 6.804802 27 C 2.835347 6.651596 8.744766 4.834892 5.564811 28 C 4.874565 8.926804 10.836654 3.508615 7.905928 29 C 4.219616 7.691478 9.824804 3.511103 6.863627 30 C 5.067175 8.769314 10.818414 2.596149 7.931471 31 C 6.471569 9.924018 11.998234 1.157623 9.260210 32 H 3.327837 4.937878 5.917100 10.937140 2.141790 33 H 3.002276 2.717935 4.206456 9.429701 2.157013 34 H 3.964633 3.301470 3.915742 11.013584 2.200143 35 H 2.736639 5.324768 7.090372 9.246019 2.805020 36 H 4.026035 5.483475 6.792498 11.004280 2.764261 37 H 3.218071 6.405816 7.851953 10.085252 3.493645 38 H 3.784055 2.055600 4.157049 9.697109 1.936053 39 H 5.210002 3.597027 4.929370 11.436007 2.718803 40 H 7.577497 5.771736 5.173990 15.033770 4.716347 41 H 7.525431 5.224019 5.630707 13.908274 4.716928 42 H 6.375729 3.225888 2.152638 13.013060 3.915699 43 H 3.356719 7.309248 8.648354 7.730722 5.766027 44 H 7.252707 2.101676 2.149234 12.298751 4.911055 45 H 4.091023 8.444835 10.107102 5.636525 7.095208 46 H 2.457840 5.881249 8.038449 5.657044 4.774006 47 H 5.840957 9.887251 11.734370 3.484613 8.890318 48 H 4.855247 7.832903 10.030421 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069116 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171764 3.063571 1.393056 3.865555 4.488809 17 C 3.540498 3.665213 1.395353 3.578473 4.884585 18 C 3.669231 4.397544 5.873519 4.266990 2.215827 19 C 4.443187 4.373027 2.449141 4.878703 5.823147 20 C 4.715155 4.820693 2.436212 4.643477 6.139192 21 C 4.798985 2.529501 3.432441 6.006829 5.383487 22 C 3.914182 4.486468 6.153449 4.777198 2.434962 23 C 5.054977 5.078530 2.790128 5.177271 6.507904 24 C 4.935172 5.536416 7.009761 5.305164 3.583005 25 C 5.598202 3.471374 4.013400 6.513571 6.174339 26 C 6.157033 6.686698 8.308601 6.563298 4.720353 27 C 5.212390 5.775223 7.007561 5.349925 4.119445 28 C 7.349310 7.819779 9.410527 7.634249 5.969768 29 C 6.575059 7.053803 8.279942 6.615461 5.505195 30 C 7.528947 7.979832 9.398252 7.657088 6.297704 31 C 8.912519 9.315708 10.705811 8.968457 7.718095 32 H 1.095536 2.816876 2.633996 2.162737 2.118228 33 H 2.857621 1.092954 3.454171 4.176301 2.632277 34 H 2.720488 1.090097 2.898699 4.205172 3.013714 35 H 2.156734 4.157010 3.525807 1.090357 2.726637 36 H 2.170214 4.240238 2.700891 1.092451 3.442054 37 H 2.163084 4.697359 4.015262 1.092078 2.724733 38 H 3.224587 2.440772 2.697630 3.754808 3.745019 39 H 3.719528 3.919077 2.131040 3.554165 4.901273 40 H 5.164353 5.043937 3.425743 5.676763 6.473868 41 H 5.594661 5.741791 3.423487 5.334124 6.994421 42 H 4.941535 2.862908 3.749445 6.235340 5.514709 43 H 4.949763 5.344544 7.149275 5.826939 3.494838 44 H 6.458264 4.454275 4.801496 7.240114 7.034434 45 H 6.335086 6.866056 8.578386 6.859841 4.841217 46 H 4.560333 5.158824 6.151005 4.602031 3.712583 47 H 8.289510 8.732532 10.400809 8.605171 6.867503 48 H 7.044919 7.487044 8.529243 6.954241 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765451 0.000000 19 C 1.383640 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103880 2.426868 0.000000 21 C 3.394153 4.197550 6.839910 4.125315 4.818342 22 C 6.637266 7.242005 1.368108 7.991682 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897049 7.742082 1.474970 9.246088 9.113556 25 C 4.527233 4.172303 7.361979 5.128011 4.806478 26 C 9.113411 9.103339 2.508847 10.476023 10.470322 27 C 8.079070 7.506713 2.481873 9.378411 8.881023 28 C 10.306391 10.094889 3.779219 11.661060 11.474062 29 C 9.400938 8.676609 3.761310 10.682298 10.038904 30 C 10.435766 9.904996 4.267204 11.755367 11.279609 31 C 11.788899 11.129890 5.705713 13.093352 12.493624 32 H 2.764008 3.827951 4.316423 3.978459 4.790770 33 H 4.121786 4.472361 3.626700 5.449165 5.724479 34 H 2.942636 4.214235 4.642664 4.232649 5.214961 35 H 4.577612 3.786316 4.055877 5.598605 4.952838 36 H 3.417929 2.943277 5.331433 4.193460 3.797783 37 H 4.595748 4.579262 4.296008 5.552189 5.533389 38 H 3.969433 2.874379 4.901445 5.023338 4.187870 39 H 3.352740 1.083720 6.544931 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323630 4.699975 7.061424 3.988998 5.211832 43 H 7.551038 8.276478 2.211949 8.896384 9.535873 44 H 5.402234 4.693550 8.106451 5.875238 5.211903 45 H 9.239828 9.497019 2.735935 10.604712 10.837893 46 H 7.305301 6.537638 2.666694 8.560530 7.901773 47 H 11.245068 11.129992 4.657202 12.608265 12.507573 48 H 9.738724 8.758982 4.631820 10.965081 10.087357 21 22 23 24 25 21 C 0.000000 22 C 6.811457 0.000000 23 C 4.763829 8.815020 0.000000 24 C 7.894123 2.538500 9.762656 0.000000 25 C 2.088158 7.684526 5.228538 8.128349 0.000000 26 C 8.980140 3.028772 11.066724 1.400548 9.295093 27 C 8.047164 3.765217 9.704324 1.400289 7.931205 28 C 10.048204 4.410189 12.167557 2.421230 10.159212 29 C 9.221538 4.947469 10.938250 2.420434 8.923993 30 C 10.157376 5.207353 12.109936 2.792412 9.990698 31 C 11.415395 6.621859 13.386665 4.230939 11.103781 32 H 4.775929 4.234029 4.824296 5.696455 5.927202 33 H 3.249917 3.800400 6.104906 4.647142 3.886485 34 H 2.646205 4.410917 5.194178 5.927489 4.133392 35 H 6.317098 4.857266 5.723621 4.842774 6.503510 36 H 5.993528 5.800003 4.322652 6.365256 6.457586 37 H 6.880152 4.686023 5.939092 5.334309 7.534550 38 H 3.771892 5.611236 5.075617 5.596459 3.255605 39 H 4.695328 7.212735 3.374477 7.350493 4.263919 40 H 4.572066 8.505820 2.162048 9.972987 5.820633 41 H 5.659557 9.383924 2.139944 9.782480 5.328575 42 H 1.081186 6.830506 4.884056 8.231125 3.149098 43 H 7.528482 1.079716 9.783723 2.942529 8.467944 44 H 3.131976 8.537495 5.763331 8.743896 1.080287 45 H 9.133823 2.734614 11.312911 2.160692 9.671341 46 H 7.397627 4.023473 8.789954 2.144554 7.166136 47 H 10.926268 5.077214 13.163928 3.406425 11.098919 48 H 9.545847 5.889415 11.089642 3.405707 9.021143 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456937 1.438527 32 H 6.808793 6.143349 8.076547 7.522086 8.388422 33 H 5.755076 4.909027 6.846555 6.150401 7.016381 34 H 6.962573 6.385394 8.189947 7.704171 8.516632 35 H 6.162560 4.636096 7.099718 5.818018 6.952358 36 H 7.643244 6.328618 8.696043 7.561437 8.660587 37 H 6.466072 5.532105 7.557645 6.772057 7.691278 38 H 6.936982 5.226518 7.792178 6.311381 7.520284 39 H 8.741361 6.936232 9.624958 8.014133 9.302222 40 H 11.144700 10.212323 12.378224 11.543045 12.560936 41 H 11.163364 9.420698 12.093959 10.500015 11.792777 42 H 9.247489 8.547105 10.396230 9.777074 10.636766 43 H 2.923156 4.302696 4.254191 5.302105 5.282166 44 H 9.916601 8.402506 10.679100 9.285028 10.390073 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339956 3.341159 0.000000 34 H 9.893824 2.573853 1.783483 0.000000 35 H 8.200737 3.061796 4.238103 4.687728 0.000000 36 H 9.943480 2.509400 4.736690 4.532741 1.778523 37 H 9.003743 2.491902 4.900991 4.835079 1.775137 38 H 8.697812 4.037875 2.548377 3.499532 3.434286 39 H 10.458414 4.277059 4.511722 4.671526 3.439442 40 H 13.925418 4.518389 6.127528 4.698695 6.488539 41 H 12.943026 5.762705 6.580688 6.223672 5.501798 42 H 11.942090 4.683692 3.643017 2.539145 6.703808 43 H 6.625247 5.171892 4.617349 5.172916 5.919777 44 H 11.413966 6.866886 4.775141 5.184956 7.118380 45 H 4.588770 6.832745 5.972499 6.974445 6.619814 46 H 4.605526 5.574610 4.396638 5.879944 3.792276 47 H 2.671225 8.955804 7.747511 9.034595 8.115533 48 H 2.672553 8.056062 6.631213 8.241850 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946223 4.791471 0.000000 39 H 3.052561 4.605700 2.415210 0.000000 40 H 5.022546 6.229360 5.996731 4.954909 0.000000 41 H 4.444075 6.216195 4.751081 2.506493 4.295010 42 H 6.219092 6.998010 4.581574 5.354610 4.198468 43 H 6.846025 5.664855 6.588512 8.267678 9.343654 44 H 7.141377 8.294929 3.774563 4.628919 6.596031 45 H 7.947503 6.666704 7.464448 9.246989 11.185469 46 H 5.505013 4.936354 4.299015 5.911022 9.446106 47 H 9.679175 8.465168 8.829143 10.685866 13.288423 48 H 7.813021 7.194267 6.398722 7.991229 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138529 0.000000 43 H 10.425418 7.478803 0.000000 44 H 5.536333 4.164860 9.324045 0.000000 45 H 11.601780 9.278631 2.277364 10.372173 0.000000 46 H 8.396518 7.964904 4.766839 7.606869 4.292403 47 H 13.148082 11.227649 4.714402 11.628760 2.464818 48 H 10.444459 10.192836 6.321579 9.266689 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957797258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3160 2883. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000002946 -0.000001699 2 9 -0.000000070 -0.000002216 -0.000000988 3 9 0.000000145 0.000001142 -0.000001370 4 8 -0.000000102 0.000001314 0.000000426 5 7 0.000000055 -0.000001078 0.000002325 6 7 0.000000003 -0.000000145 -0.000000915 7 7 -0.000000226 0.000000236 0.000003007 8 7 -0.000000155 -0.000000984 0.000003694 9 7 -0.000000073 0.000002551 0.000001586 10 6 0.000000152 -0.000000174 -0.000000062 11 6 0.000000096 -0.000000331 -0.000001723 12 6 -0.000000193 -0.000001394 0.000000909 13 6 0.000000146 0.000000391 -0.000000618 14 6 0.000000204 0.000001038 -0.000002782 15 6 0.000000045 -0.000000954 -0.000001435 16 6 -0.000000028 -0.000000902 -0.000000827 17 6 0.000000050 0.000001894 -0.000000402 18 6 -0.000000112 -0.000001070 -0.000000796 19 6 -0.000000113 -0.000000579 -0.000001360 20 6 0.000000033 0.000002051 -0.000000603 21 6 -0.000000303 -0.000001856 0.000002716 22 6 0.000000025 -0.000002655 -0.000001078 23 6 0.000000258 0.000000942 -0.000001100 24 6 -0.000000055 -0.000000320 -0.000000333 25 6 -0.000000441 0.000000107 0.000004242 26 6 0.000000054 -0.000001022 -0.000000369 27 6 -0.000000030 0.000001183 0.000000211 28 6 -0.000000070 -0.000000391 0.000000225 29 6 -0.000000007 0.000001979 0.000000649 30 6 -0.000000061 0.000001169 0.000000722 31 6 0.000000385 0.000002021 0.000000959 32 1 0.000000113 -0.000001383 -0.000002266 33 1 -0.000000191 -0.000001247 0.000001366 34 1 -0.000000158 -0.000002413 0.000000560 35 1 0.000000244 0.000001888 -0.000002278 36 1 0.000000242 0.000001408 -0.000003006 37 1 0.000000302 0.000000637 -0.000003885 38 1 0.000000063 0.000001468 0.000001509 39 1 0.000000152 0.000002676 -0.000000037 40 1 0.000000050 -0.000001532 -0.000001573 41 1 0.000000216 0.000003228 -0.000000502 42 1 -0.000000308 -0.000002942 0.000002355 43 1 -0.000000115 -0.000003523 -0.000001040 44 1 -0.000000251 0.000000927 0.000005003 45 1 -0.000000050 -0.000002239 -0.000000762 46 1 0.000000061 0.000001815 0.000000221 47 1 -0.000000035 -0.000000927 0.000000075 48 1 0.000000090 0.000003158 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005003 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000062 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.86D-11 DEPred=-1.52D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.06104611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.157203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575286 2.611111 2 9 0 -3.549015 -0.892826 1.752687 3 9 0 -6.948407 -0.977033 -1.461322 4 8 0 -0.786726 0.285427 -1.240533 5 7 0 -2.176573 2.001763 0.771952 6 7 0 1.562166 -1.048762 0.241945 7 7 0 -1.970188 2.735663 -0.340506 8 7 0 -3.793246 3.475016 0.761695 9 7 0 8.674540 0.822548 -1.718245 10 6 0 -1.503634 -0.190090 -0.129148 11 6 0 -0.871357 -1.552362 0.278026 12 6 0 -1.367117 0.826949 1.029337 13 6 0 -2.977650 -0.400926 -0.488533 14 6 0 -0.777681 -2.496308 -0.923306 15 6 0 0.491059 -1.368094 0.895006 16 6 0 -3.933644 -0.747349 0.463660 17 6 0 -3.427259 -0.257164 -1.801619 18 6 0 2.658344 -0.942791 1.073575 19 6 0 -5.271763 -0.946248 0.173251 20 6 0 -4.761810 -0.448904 -2.146724 21 6 0 -3.273807 2.445883 1.406115 22 6 0 2.401165 -1.189169 2.394514 23 6 0 -5.660471 -0.789924 -1.148807 24 6 0 3.961479 -0.574992 0.488683 25 6 0 -2.963027 3.608054 -0.300689 26 6 0 5.147295 -0.667907 1.228103 27 6 0 4.015776 -0.122123 -0.835240 28 6 0 6.361367 -0.307429 0.665611 29 6 0 5.226184 0.239277 -1.407628 30 6 0 6.402985 0.149093 -0.656884 31 6 0 7.661387 0.522238 -1.245567 32 1 0 -1.530175 -1.985197 1.038822 33 1 0 -0.318856 1.128054 1.100282 34 1 0 -1.690832 0.404718 1.980779 35 1 0 -0.106673 -2.071761 -1.670559 36 1 0 -1.762968 -2.646168 -1.370745 37 1 0 -0.385886 -3.465411 -0.607126 38 1 0 -1.007179 1.226946 -1.351378 39 1 0 -2.700792 0.003004 -2.562544 40 1 0 -5.980664 -1.210161 0.947697 41 1 0 -5.109340 -0.338287 -3.166637 42 1 0 -3.641009 1.995459 2.317841 43 1 0 3.078623 -1.157045 3.234636 44 1 0 -3.084638 4.365034 -1.061748 45 1 0 5.127626 -1.037432 2.247898 46 1 0 3.095201 -0.057286 -1.403579 47 1 0 7.278740 -0.382215 1.238581 48 1 0 5.267624 0.592341 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542654 4.240034 6.293557 0.000000 5 N 4.969741 3.350236 6.052366 2.987906 0.000000 6 N 2.561670 5.332057 8.679638 3.081411 4.854357 7 N 5.886814 4.476615 6.310546 2.866058 1.348617 8 N 7.035494 4.485505 5.892163 4.818875 2.187283 9 N 9.349406 12.822058 15.728349 9.488533 11.195458 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347194 2.385509 3.818292 12 C 3.566917 2.870808 6.372482 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172815 6.377736 2.799779 5.006340 15 C 1.746747 4.157367 7.813505 2.987875 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277188 17 C 6.212559 3.612753 3.610054 2.753478 3.645578 18 C 2.536693 6.244597 9.935619 4.328062 5.669020 19 C 6.519915 2.337806 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142670 4.605203 21 C 5.809641 3.367912 5.782840 4.225859 1.342880 22 C 1.716806 5.992028 10.115679 5.054764 5.811233 23 C 7.466649 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622745 11.090075 5.126008 6.663001 25 C 7.005423 4.981732 6.184929 4.081598 2.085482 26 C 4.705203 8.715020 12.394941 6.497354 7.808601 27 C 4.970297 8.032273 11.015269 4.836774 6.740856 28 C 6.079881 9.986996 13.495269 7.421596 8.845342 29 C 6.288640 9.395390 12.235315 6.015408 7.915663 30 C 6.759824 10.292420 13.422925 7.214650 8.892849 31 C 8.194243 11.690382 14.688105 8.451432 10.151100 32 H 2.793711 2.403870 6.051806 3.302107 4.047827 33 H 3.273678 3.865685 7.412432 2.531469 2.079010 34 H 3.199761 2.277825 6.434235 3.347908 2.061010 35 H 4.393193 4.995820 6.931921 2.490728 5.181114 36 H 4.824826 4.002499 5.448210 3.092612 5.134733 37 H 3.899064 4.710870 7.070244 3.825005 5.915946 38 H 5.158965 4.537574 6.337807 0.973316 2.544868 39 H 6.411976 4.488120 4.496153 2.343315 3.922844 40 H 6.935429 2.581013 2.606578 5.831134 4.981812 41 H 8.315989 5.190557 2.588100 4.773247 5.439617 42 H 5.661335 2.944495 5.835808 4.871670 2.129410 43 H 2.453881 6.796438 11.073651 6.086771 6.607568 44 H 7.963900 5.981788 6.605002 4.685676 3.126034 45 H 4.432968 8.691964 12.632993 6.992758 8.047760 46 H 4.894652 7.403090 10.085798 3.900434 6.063350 47 H 6.784592 10.851973 14.493274 8.464248 9.762379 48 H 7.113973 9.871683 12.354614 6.178095 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902679 12.985814 0.000000 10 C 3.205333 2.970248 4.412360 10.351130 0.000000 11 C 2.485347 4.469582 5.834886 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410768 1.547609 13 C 4.643621 3.297739 4.153456 11.780603 1.531774 14 C 2.987990 5.397707 6.898519 10.049439 2.544864 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078383 4.235197 12.891532 2.562598 17 C 5.449509 3.635233 4.542432 12.150155 2.549900 18 C 1.380016 6.078976 7.825426 6.863330 4.397177 19 C 6.835044 4.972003 4.698920 14.184702 3.855129 20 C 6.786622 4.604025 4.979374 13.503173 3.841003 21 C 6.079019 2.198654 1.320684 12.456317 3.526883 22 C 2.314560 6.480228 7.924104 7.766404 4.755469 23 C 7.359870 5.167331 5.032521 14.436650 4.321898 24 C 2.458056 6.843439 8.752876 5.388561 5.513377 25 C 6.515961 1.322263 1.354851 12.049957 4.072487 26 C 3.737741 8.043841 9.864816 4.831551 6.804799 27 C 2.835346 6.651576 8.744737 4.834892 5.564806 28 C 4.874566 8.926784 10.836617 3.508616 7.905925 29 C 4.219615 7.691453 9.824768 3.511104 6.863622 30 C 5.067176 8.769291 10.818375 2.596150 7.931467 31 C 6.471570 9.923992 11.998191 1.157623 9.260206 32 H 3.327837 4.937882 5.917112 10.937141 2.141791 33 H 3.002251 2.717936 4.206454 9.429665 2.157013 34 H 3.964612 3.301471 3.915742 11.013551 2.200144 35 H 2.736644 5.324758 7.090374 9.246026 2.805019 36 H 4.026039 5.483469 6.792512 11.004286 2.764260 37 H 3.218078 6.405811 7.851961 10.085262 3.493644 38 H 3.784053 2.055596 4.157050 9.697103 1.936054 39 H 5.210008 3.597034 4.929390 11.436025 2.718803 40 H 7.577494 5.771734 5.174000 15.033767 4.716348 41 H 7.525436 5.224026 5.630734 13.908297 4.716928 42 H 6.375709 3.225888 2.152638 13.013011 3.915706 43 H 3.356720 7.309261 8.648352 7.730725 5.766032 44 H 7.252696 2.101676 2.149233 12.298718 4.911056 45 H 4.091024 8.444824 10.107073 5.636525 7.095206 46 H 2.457838 5.881229 8.038424 5.657044 4.774002 47 H 5.840958 9.887232 11.734331 3.484614 8.890315 48 H 4.855246 7.832875 10.030385 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865571 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397529 5.873519 4.266992 2.215827 19 C 4.443189 4.373028 2.449141 4.878719 5.823144 20 C 4.715152 4.820696 2.436212 4.643479 6.139191 21 C 4.798991 2.529501 3.432452 6.006837 5.383482 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177281 6.507902 24 C 4.935173 5.536395 7.009761 5.305168 3.583005 25 C 5.598204 3.471375 4.013405 6.513572 6.174338 26 C 6.157034 6.686677 8.308600 6.563303 4.720354 27 C 5.212390 5.775199 7.007563 5.349929 4.119444 28 C 7.349311 7.819755 9.410527 7.634255 5.969769 29 C 6.575059 7.053777 8.279944 6.615465 5.505194 30 C 7.528947 7.979806 9.398253 7.657094 6.297704 31 C 8.912520 9.315681 10.705813 8.968463 7.718096 32 H 1.095536 2.816885 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720490 1.090097 2.898700 4.205176 3.013705 35 H 2.156734 4.157003 3.525816 1.090357 2.726638 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697359 4.015267 1.092078 2.724734 38 H 3.224586 2.440770 2.697633 3.754801 3.745022 39 H 3.719521 3.919080 2.131040 3.554155 4.901274 40 H 5.164357 5.043937 3.425743 5.676782 6.473864 41 H 5.594657 5.741795 3.423487 5.334122 6.994420 42 H 4.941544 2.862909 3.749459 6.235355 5.514703 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458265 4.454275 4.801500 7.240113 7.034434 45 H 6.335088 6.866039 8.578385 6.859847 4.841219 46 H 4.560332 5.158801 6.151009 4.602032 3.712582 47 H 8.289511 8.732508 10.400808 8.605177 6.867504 48 H 7.044918 7.487017 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765456 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394162 4.197567 6.839890 4.125329 4.818362 22 C 6.637259 7.242009 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527235 4.172315 7.361969 5.128016 4.806493 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079067 7.506723 2.481873 9.378412 8.881035 28 C 10.306384 10.094897 3.779219 11.661056 11.474071 29 C 9.400936 8.676621 3.761310 10.682300 10.038918 30 C 10.435761 9.905007 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493639 32 H 2.764009 3.827941 4.316423 3.978456 4.790758 33 H 4.121786 4.472363 3.626683 5.449166 5.724482 34 H 2.942637 4.214238 4.642642 4.232651 5.214965 35 H 4.577627 3.786322 4.055880 5.598622 4.952848 36 H 3.417951 2.943273 5.331434 4.193483 3.797784 37 H 4.595763 4.579259 4.296011 5.552204 5.533388 38 H 3.969433 2.874385 4.901450 5.023340 4.187876 39 H 3.352741 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323645 4.699995 7.061399 3.989018 5.211857 43 H 7.551029 8.276482 2.211950 8.896373 9.535873 44 H 5.402235 4.693561 8.106445 5.875241 5.211917 45 H 9.239820 9.497024 2.735936 10.604705 10.837897 46 H 7.305301 6.537650 2.666694 8.560533 7.901787 47 H 11.245061 11.129999 4.657203 12.608259 12.507581 48 H 9.738723 8.758995 4.631821 10.965084 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763848 8.815015 0.000000 24 C 7.894094 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228549 8.128330 0.000000 26 C 8.980107 3.028772 11.066725 1.400548 9.295072 27 C 8.047133 3.765218 9.704331 1.400289 7.931182 28 C 10.048166 4.410189 12.167559 2.421230 10.159185 29 C 9.221502 4.947471 10.938258 2.420435 8.923964 30 C 10.157337 5.207354 12.109943 2.792413 9.990668 31 C 11.415353 6.621860 13.386674 4.230940 11.103748 32 H 4.775942 4.234028 4.824287 5.696455 5.927209 33 H 3.249914 3.800404 6.104908 4.647115 3.886484 34 H 2.646206 4.410906 5.194181 5.927462 4.133393 35 H 6.317101 4.857266 5.723636 4.842778 6.503506 36 H 5.993544 5.800002 4.322665 6.365260 6.457589 37 H 6.880162 4.686019 5.939099 5.334314 7.534551 38 H 3.771893 5.611249 5.075621 5.596459 3.255605 39 H 4.695344 7.212743 3.374477 7.350505 4.263935 40 H 4.572076 8.505808 2.162048 9.972980 5.820635 41 H 5.659579 9.383926 2.139944 9.782492 5.328594 42 H 1.081186 6.830491 4.884080 8.231091 3.149098 43 H 7.528475 1.079716 9.783717 2.942529 8.467952 44 H 3.131976 8.537503 5.763340 8.743881 1.080287 45 H 9.133792 2.734613 11.312909 2.160692 9.671323 46 H 7.397600 4.023475 8.789963 2.144554 7.166115 47 H 10.926228 5.077214 13.163930 3.406425 11.098891 48 H 9.545810 5.889416 11.089654 3.405707 9.021112 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755051 4.908994 6.846526 6.150365 7.016347 34 H 6.962544 6.385366 8.189916 7.704140 8.516600 35 H 6.162566 4.636100 7.099724 5.818022 6.952364 36 H 7.643249 6.328621 8.696048 7.561441 8.660592 37 H 6.466080 5.532110 7.557654 6.772064 7.691286 38 H 6.936983 5.226515 7.792176 6.311375 7.520280 39 H 8.741372 6.936247 9.624971 8.014150 9.302238 40 H 11.144691 10.212321 12.378215 11.543043 12.560931 41 H 11.163375 9.420715 12.093973 10.500035 11.792795 42 H 9.247450 8.547072 10.396186 9.777034 10.636723 43 H 2.923155 4.302698 4.254191 5.302107 5.282168 44 H 9.916584 8.402486 10.679077 9.285002 10.390046 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339921 3.341168 0.000000 34 H 9.893792 2.573866 1.783483 0.000000 35 H 8.200744 3.061796 4.238088 4.687726 0.000000 36 H 9.943487 2.509400 4.736685 4.532750 1.778523 37 H 9.003752 2.491902 4.900986 4.835084 1.775137 38 H 8.697806 4.037876 2.548373 3.499530 3.434276 39 H 10.458431 4.277047 4.511724 4.671529 3.439440 40 H 13.925414 4.518389 6.127529 4.698696 6.488558 41 H 12.943047 5.762692 6.580691 6.223676 5.501805 42 H 11.942044 4.683710 3.643014 2.539146 6.703816 43 H 6.625250 5.171890 4.617359 5.172906 5.919776 44 H 11.413935 6.866891 4.775141 5.184957 7.118375 45 H 4.588771 6.832747 5.972480 6.974419 6.619820 46 H 4.605526 5.574609 4.396604 5.879918 3.792279 47 H 2.671226 8.955805 7.747483 9.034564 8.115540 48 H 2.672554 8.056061 6.631175 8.241820 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791464 0.000000 39 H 3.052542 4.605688 2.415219 0.000000 40 H 5.022574 6.229379 5.996732 4.954909 0.000000 41 H 4.444069 6.216190 4.751089 2.506493 4.295010 42 H 6.219116 6.998026 4.581576 5.354628 4.198486 43 H 6.846022 5.664849 6.588528 8.267687 9.343639 44 H 7.141376 8.294927 3.774563 4.628934 6.596032 45 H 7.947509 6.666713 7.464450 9.246999 11.185457 46 H 5.505015 4.936357 4.299011 5.911038 9.446107 47 H 9.679181 8.465178 8.829141 10.685879 13.288412 48 H 7.813024 7.194273 6.398714 7.991247 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138555 0.000000 43 H 10.425420 7.478787 0.000000 44 H 5.536352 4.164859 9.324058 0.000000 45 H 11.601787 9.278593 2.277361 10.372159 0.000000 46 H 8.396536 7.964876 4.766842 7.606851 4.292403 47 H 13.148095 11.227603 4.714402 11.628736 2.464817 48 H 10.444482 10.192797 6.321582 9.266660 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956470797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 998. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000008 -0.000002921 -0.000001576 2 9 -0.000000049 -0.000002322 -0.000001232 3 9 0.000000085 0.000001166 -0.000001402 4 8 0.000000151 0.000001426 0.000000412 5 7 -0.000000466 -0.000000972 0.000002325 6 7 0.000000182 -0.000000223 -0.000001123 7 7 0.000000015 0.000000206 0.000003318 8 7 -0.000000423 -0.000001338 0.000004066 9 7 0.000000069 0.000002546 0.000001491 10 6 -0.000000187 0.000000159 -0.000000210 11 6 0.000000033 -0.000000392 -0.000001679 12 6 -0.000000094 -0.000001225 0.000001020 13 6 -0.000000110 0.000000288 -0.000000443 14 6 0.000000226 0.000000947 -0.000002806 15 6 -0.000000022 -0.000001071 -0.000001323 16 6 0.000000108 -0.000000747 -0.000001057 17 6 0.000000248 0.000001743 -0.000000177 18 6 0.000000061 -0.000001091 -0.000000797 19 6 0.000000247 -0.000000622 -0.000001100 20 6 0.000000203 0.000002142 -0.000000708 21 6 -0.000000167 -0.000001978 0.000002724 22 6 -0.000000138 -0.000002534 -0.000001134 23 6 0.000000006 0.000000831 -0.000001047 24 6 0.000000038 -0.000000272 -0.000000331 25 6 -0.000000192 0.000000113 0.000003988 26 6 -0.000000132 -0.000001096 -0.000000358 27 6 0.000000071 0.000001220 0.000000266 28 6 0.000000007 -0.000000351 0.000000165 29 6 -0.000000023 0.000001952 0.000000640 30 6 -0.000000032 0.000001170 0.000000638 31 6 0.000000027 0.000001953 0.000001164 32 1 0.000000082 -0.000001293 -0.000002221 33 1 -0.000000121 -0.000001360 0.000001422 34 1 -0.000000116 -0.000002383 0.000000406 35 1 0.000000217 0.000001868 -0.000002230 36 1 0.000000271 0.000001435 -0.000002984 37 1 0.000000259 0.000000638 -0.000003844 38 1 -0.000000060 0.000001432 0.000001442 39 1 0.000000100 0.000002775 -0.000000011 40 1 0.000000001 -0.000001541 -0.000001610 41 1 0.000000149 0.000003268 -0.000000589 42 1 -0.000000250 -0.000002896 0.000002072 43 1 -0.000000123 -0.000003486 -0.000001046 44 1 -0.000000250 0.000001025 0.000004899 45 1 -0.000000055 -0.000002211 -0.000000814 46 1 0.000000081 0.000001810 0.000000232 47 1 -0.000000021 -0.000000922 0.000000075 48 1 0.000000101 0.000003132 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000077 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= -3.64D-12 DEPred=-1.16D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.20352670D-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= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 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-0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.844884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742434 -1.575223 2.611130 2 9 0 -3.549027 -0.892857 1.752673 3 9 0 -6.948383 -0.977055 -1.461374 4 8 0 -0.786714 0.285459 -1.240501 5 7 0 -2.176609 2.001766 0.771977 6 7 0 1.562175 -1.048753 0.241951 7 7 0 -1.970214 2.735679 -0.340471 8 7 0 -3.793311 3.474986 0.761696 9 7 0 8.674557 0.822470 -1.718288 10 6 0 -1.503634 -0.190072 -0.129129 11 6 0 -0.871350 -1.552341 0.278046 12 6 0 -1.367142 0.826960 1.029365 13 6 0 -2.977643 -0.400919 -0.488534 14 6 0 -0.777674 -2.496290 -0.923284 15 6 0 0.491067 -1.368067 0.895021 16 6 0 -3.933644 -0.747366 0.463644 17 6 0 -3.427239 -0.257143 -1.801623 18 6 0 2.658354 -0.942770 1.073578 19 6 0 -5.271757 -0.946276 0.173218 20 6 0 -4.761784 -0.448893 -2.146745 21 6 0 -3.273866 2.445859 1.406119 22 6 0 2.401175 -1.189116 2.394522 23 6 0 -5.660453 -0.789938 -1.148843 24 6 0 3.961491 -0.574991 0.488676 25 6 0 -2.963071 3.608049 -0.300669 26 6 0 5.147309 -0.667921 1.228089 27 6 0 4.015785 -0.122128 -0.835249 28 6 0 6.361383 -0.307463 0.665588 29 6 0 5.226194 0.239252 -1.407645 30 6 0 6.402999 0.149053 -0.656908 31 6 0 7.661403 0.522177 -1.245601 32 1 0 -1.530165 -1.985176 1.038845 33 1 0 -0.318885 1.128077 1.100326 34 1 0 -1.690865 0.404719 1.980800 35 1 0 -0.106669 -2.071742 -1.670540 36 1 0 -1.762961 -2.646156 -1.370719 37 1 0 -0.385873 -3.465390 -0.607102 38 1 0 -1.007179 1.226975 -1.351346 39 1 0 -2.700767 0.003044 -2.562537 40 1 0 -5.980664 -1.210208 0.947651 41 1 0 -5.109305 -0.338263 -3.166660 42 1 0 -3.641079 1.995420 2.317833 43 1 0 3.078634 -1.156974 3.234643 44 1 0 -3.084680 4.365033 -1.061725 45 1 0 5.127641 -1.037445 2.247885 46 1 0 3.095207 -0.057280 -1.403582 47 1 0 7.278760 -0.382261 1.238552 48 1 0 5.267634 0.592312 -2.431980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429357 0.000000 3 F 8.723059 4.678975 0.000000 4 O 4.542630 4.240034 6.293559 0.000000 5 N 4.969723 3.350245 6.052360 2.987906 0.000000 6 N 2.561670 5.332070 8.679635 3.081406 4.854390 7 N 5.886788 4.476625 6.310546 2.866061 1.348616 8 N 7.035481 4.485506 5.892130 4.818869 2.187283 9 N 9.349405 12.822087 15.728336 9.488536 11.195533 10 C 3.804272 2.866831 5.660346 1.405436 2.463543 11 C 2.836918 3.127203 6.347194 2.385509 3.818291 12 C 3.566899 2.870813 6.372480 2.404665 1.449709 13 C 4.982557 2.364633 4.128575 2.415934 2.829035 14 C 3.956156 4.172786 6.377717 2.799791 5.006340 15 C 1.746748 4.157373 7.813508 2.987863 4.299699 16 C 5.211789 1.353031 3.584286 3.724782 3.277189 17 C 6.212559 3.612753 3.610055 2.753479 3.645568 18 C 2.536693 6.244616 9.935621 4.328048 5.669049 19 C 6.519930 2.337805 2.341775 4.861212 4.316180 20 C 7.362229 4.107718 2.351574 4.142672 4.605193 21 C 5.809631 3.367913 5.782814 4.225855 1.342880 22 C 1.716806 5.992048 10.115688 5.054740 5.811238 23 C 7.466661 3.589917 1.338451 4.991814 4.860075 24 C 3.983416 7.622768 11.090072 5.126000 6.663047 25 C 7.005401 4.981738 6.184911 4.081595 2.085482 26 C 4.705202 8.715047 12.394941 6.497346 7.808652 27 C 4.970296 8.032294 11.015259 4.836771 6.740908 28 C 6.079880 9.987025 13.495266 7.421592 8.845403 29 C 6.288639 9.395413 12.235303 6.015409 7.915725 30 C 6.759823 10.292447 13.422917 7.214649 8.892914 31 C 8.194242 11.690411 14.688094 8.451434 10.151171 32 H 2.793716 2.403854 6.051817 3.302108 4.047817 33 H 3.273645 3.865688 7.412431 2.531469 2.079010 34 H 3.199754 2.277830 6.434233 3.347908 2.061010 35 H 4.393200 4.995796 6.931893 2.490741 5.181120 36 H 4.824834 4.002457 5.448185 3.092633 5.134728 37 H 3.899080 4.710839 7.070228 3.825014 5.915944 38 H 5.158941 4.537578 6.337804 0.973316 2.544871 39 H 6.411972 4.488119 4.496153 2.343317 3.922832 40 H 6.935448 2.581014 2.606577 5.831136 4.981815 41 H 8.315994 5.190556 2.588100 4.773249 5.439605 42 H 5.661333 2.944490 5.835775 4.871663 2.129409 43 H 2.453882 6.796461 11.073664 6.086743 6.607567 44 H 7.963875 5.981794 6.604985 4.685674 3.126034 45 H 4.432967 8.691991 12.632997 6.992747 8.047806 46 H 4.894650 7.403106 10.085784 3.900433 6.063396 47 H 6.784592 10.852004 14.493274 8.464244 9.762442 48 H 7.113973 9.871705 12.354597 6.178100 8.226096 6 7 8 9 10 6 N 0.000000 7 N 5.209502 0.000000 8 N 7.029622 2.255001 0.000000 9 N 7.611176 10.902747 12.985911 0.000000 10 C 3.205342 2.970249 4.412351 10.351147 0.000000 11 C 2.485346 4.469583 5.834877 10.037401 1.556069 12 C 3.566401 2.425563 3.601387 10.410828 1.547609 13 C 4.643624 3.297739 4.153437 11.780609 1.531773 14 C 2.987980 5.397714 6.898504 10.049421 2.544865 15 C 1.294501 4.942173 6.467521 8.865514 2.532862 16 C 5.508539 4.078389 4.235185 12.891545 2.562597 17 C 5.449504 3.635227 4.542401 12.150144 2.549900 18 C 1.380016 6.078993 7.825459 6.863329 4.397181 19 C 6.835046 4.972007 4.698901 14.184708 3.855128 20 C 6.786616 4.604019 4.979337 13.503156 3.841003 21 C 6.079053 2.198654 1.320684 12.456409 3.526874 22 C 2.314560 6.480219 7.924117 7.766403 4.755464 23 C 7.359867 5.167330 5.032490 14.436643 4.321898 24 C 2.458056 6.843474 8.752931 5.388561 5.513387 25 C 6.515988 1.322263 1.354852 12.050041 4.072482 26 C 3.737739 8.043880 9.864882 4.831551 6.804809 27 C 2.835348 6.651620 8.744795 4.834892 5.564819 28 C 4.874565 8.926834 10.836695 3.508616 7.905938 29 C 4.219617 7.691508 9.824840 3.511104 6.863637 30 C 5.067175 8.769347 10.818456 2.596150 7.931482 31 C 6.471570 9.924056 11.998283 1.157623 9.260222 32 H 3.327836 4.937877 5.917095 10.937139 2.141790 33 H 3.002296 2.717934 4.206458 9.429739 2.157013 34 H 3.964649 3.301470 3.915742 11.013616 2.200144 35 H 2.736634 5.324770 7.090366 9.246009 2.805020 36 H 4.026031 5.483476 6.792488 11.004270 2.764261 37 H 3.218061 6.405816 7.851947 10.085231 3.493645 38 H 3.784060 2.055600 4.157046 9.697127 1.936053 39 H 5.210001 3.597023 4.929357 11.436006 2.718804 40 H 7.577499 5.771741 5.173987 15.033779 4.716347 41 H 7.525428 5.224017 5.630692 13.908268 4.716928 42 H 6.375745 3.225888 2.152638 13.013108 3.915696 43 H 3.356719 7.309244 8.648361 7.730723 5.766025 44 H 7.252718 2.101676 2.149234 12.298801 4.911052 45 H 4.091021 8.444856 10.107135 5.636526 7.095213 46 H 2.457841 5.881268 8.038471 5.657044 4.774013 47 H 5.840956 9.887283 11.734415 3.484614 8.890328 48 H 4.855248 7.832935 10.030459 3.488474 7.194812 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069112 0.000000 15 C 1.506916 2.879085 3.857661 2.487735 0.000000 16 C 3.171762 3.063572 1.393056 3.865547 4.488811 17 C 3.540498 3.665212 1.395353 3.578471 4.884585 18 C 3.669231 4.397558 5.873521 4.266986 2.215827 19 C 4.443184 4.373028 2.449141 4.878693 5.823148 20 C 4.715155 4.820693 2.436212 4.643472 6.139192 21 C 4.798982 2.529501 3.432434 6.006823 5.383491 22 C 3.914183 4.486472 6.153450 4.777198 2.434962 23 C 5.054976 5.078530 2.790128 5.177263 6.507904 24 C 4.935172 5.536437 7.009765 5.305158 3.583005 25 C 5.598199 3.471374 4.013394 6.513568 6.174340 26 C 6.157032 6.686721 8.308606 6.563289 4.720352 27 C 5.212391 5.775245 7.007565 5.349920 4.119446 28 C 7.349309 7.819805 9.410533 7.634239 5.969768 29 C 6.575060 7.053829 8.279947 6.615453 5.505195 30 C 7.528946 7.979860 9.398258 7.657079 6.297704 31 C 8.912519 9.315738 10.705818 8.968447 7.718095 32 H 1.095536 2.816874 2.633998 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176304 2.632281 34 H 2.720488 1.090097 2.898699 4.205172 3.013721 35 H 2.156734 4.157012 3.525801 1.090357 2.726637 36 H 2.170214 4.240237 2.700887 1.092451 3.442054 37 H 2.163084 4.697359 4.015260 1.092078 2.724732 38 H 3.224587 2.440773 2.697631 3.754811 3.745016 39 H 3.719530 3.919076 2.131041 3.554168 4.901271 40 H 5.164350 5.043939 3.425743 5.676752 6.473870 41 H 5.594662 5.741790 3.423487 5.334120 6.994420 42 H 4.941532 2.862907 3.749438 6.235333 5.514714 43 H 4.949763 5.344546 7.149277 5.826940 3.494838 44 H 6.458261 4.454274 4.801490 7.240110 7.034434 45 H 6.335083 6.866076 8.578390 6.859831 4.841216 46 H 4.560335 5.158844 6.151009 4.602028 3.712584 47 H 8.289508 8.732559 10.400816 8.605160 6.867503 48 H 7.044921 7.487071 8.529249 6.954234 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623038 6.765450 0.000000 19 C 1.383640 2.788753 7.981060 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394150 4.197541 6.839928 4.125312 4.818333 22 C 6.637271 7.242004 1.368108 7.991687 8.513462 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897055 7.742082 1.474970 9.246093 9.113554 25 C 4.527232 4.172293 7.361992 5.128009 4.806469 26 C 9.113419 9.103339 2.508847 10.476029 10.470321 27 C 8.079076 7.506712 2.481873 9.378415 8.881021 28 C 10.306400 10.094889 3.779219 11.661066 11.474061 29 C 9.400945 8.676609 3.761310 10.682303 10.038901 30 C 10.435774 9.904996 4.267204 11.755373 11.279607 31 C 11.788908 11.129892 5.705713 13.093358 12.493623 32 H 2.764008 3.827956 4.316423 3.978459 4.790774 33 H 4.121787 4.472360 3.626716 5.449166 5.724479 34 H 2.942638 4.214235 4.642680 4.232650 5.214961 35 H 4.577603 3.786309 4.055874 5.598593 4.952828 36 H 3.417917 2.943277 5.331429 4.193445 3.797779 37 H 4.595740 4.579261 4.296001 5.552179 5.533385 38 H 3.969434 2.874378 4.901446 5.023340 4.187870 39 H 3.352740 1.083720 6.544928 3.872409 2.150563 40 H 2.153782 3.871281 8.644074 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323625 4.699966 7.061443 3.988992 5.211823 43 H 7.551044 8.276476 2.211949 8.896390 9.535874 44 H 5.402233 4.693540 8.106462 5.875236 5.211894 45 H 9.239835 9.497019 2.735935 10.604718 10.837892 46 H 7.305306 6.537637 2.666693 8.560532 7.901770 47 H 11.245078 11.129993 4.657203 12.608272 12.507573 48 H 9.738732 8.758981 4.631820 10.965085 10.087354 21 22 23 24 25 21 C 0.000000 22 C 6.811466 0.000000 23 C 4.763823 8.815023 0.000000 24 C 7.894151 2.538500 9.762657 0.000000 25 C 2.088158 7.684529 5.228533 8.128373 0.000000 26 C 8.980173 3.028772 11.066726 1.400548 9.295122 27 C 8.047192 3.765216 9.704324 1.400289 7.931231 28 C 10.048243 4.410190 12.167559 2.421230 10.159249 29 C 9.221573 4.947469 10.938250 2.420434 8.924027 30 C 10.157416 5.207352 12.109937 2.792412 9.990737 31 C 11.415440 6.621859 13.386667 4.230939 11.103826 32 H 4.775925 4.234030 4.824298 5.696454 5.927199 33 H 3.249919 3.800402 6.104907 4.647168 3.886485 34 H 2.646205 4.410926 5.194179 5.927511 4.133392 35 H 6.317094 4.857267 5.723610 4.842768 6.503507 36 H 5.993520 5.800003 4.322640 6.365251 6.457581 37 H 6.880147 4.686023 5.939084 5.334296 7.534547 38 H 3.771891 5.611230 5.075619 5.596466 3.255603 39 H 4.695318 7.212732 3.374476 7.350490 4.263908 40 H 4.572065 8.505828 2.162047 9.972993 5.820634 41 H 5.659548 9.383923 2.139944 9.782476 5.328565 42 H 1.081186 6.830519 4.884048 8.231154 3.149098 43 H 7.528490 1.079716 9.783727 2.942528 8.467944 44 H 3.131976 8.537495 5.763326 8.743918 1.080287 45 H 9.133854 2.734616 11.312913 2.160692 9.671368 46 H 7.397649 4.023472 8.789953 2.144554 7.166156 47 H 10.926310 5.077215 13.163931 3.406425 11.098958 48 H 9.545882 5.889414 11.089642 3.405707 9.021179 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143349 8.076545 7.522086 8.388421 33 H 5.755103 4.909055 6.846587 6.150433 7.016415 34 H 6.962597 6.385417 8.189975 7.704197 8.516660 35 H 6.162553 4.636091 7.099710 5.818010 6.952349 36 H 7.643236 6.328614 8.696034 7.561431 8.660579 37 H 6.466055 5.532093 7.557627 6.772042 7.691260 38 H 6.936991 5.226528 7.792190 6.311395 7.520299 39 H 8.741359 6.936229 9.624956 8.014131 9.302220 40 H 11.144708 10.212328 12.378232 11.543051 12.560944 41 H 11.163361 9.420693 12.093955 10.500009 11.792772 42 H 9.247524 8.547134 10.396270 9.777108 10.636807 43 H 2.923157 4.302694 4.254192 5.302103 5.282166 44 H 9.916629 8.402530 10.679136 9.285062 10.390112 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339993 3.341156 0.000000 34 H 9.893855 2.573850 1.783483 0.000000 35 H 8.200728 3.061796 4.238109 4.687730 0.000000 36 H 9.943471 2.509399 4.736692 4.532738 1.778523 37 H 9.003723 2.491902 4.900993 4.835078 1.775137 38 H 8.697829 4.037876 2.548376 3.499532 3.434288 39 H 10.458412 4.277064 4.511720 4.671525 3.439439 40 H 13.925426 4.518388 6.127530 4.698697 6.488527 41 H 12.943021 5.762710 6.580687 6.223672 5.501789 42 H 11.942136 4.683686 3.643018 2.539145 6.703803 43 H 6.625248 5.171893 4.617348 5.172923 5.919778 44 H 11.414011 6.866882 4.775141 5.184956 7.118376 45 H 4.588771 6.832742 5.972522 6.974468 6.619806 46 H 4.605526 5.574612 4.396663 5.879963 3.792273 47 H 2.671225 8.955801 7.747544 9.034625 8.115524 48 H 2.672553 8.056063 6.631246 8.241877 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946229 4.791473 0.000000 39 H 3.052568 4.605703 2.415208 0.000000 40 H 5.022530 6.229349 5.996733 4.954909 0.000000 41 H 4.444073 6.216193 4.751081 2.506493 4.295010 42 H 6.219081 6.998004 4.581573 5.354601 4.198465 43 H 6.846026 5.664857 6.588503 8.267673 9.343664 44 H 7.141372 8.294925 3.774560 4.628906 6.596032 45 H 7.947493 6.666687 7.464454 9.246987 11.185477 46 H 5.505012 4.936347 4.299024 5.911018 9.446109 47 H 9.679165 8.465148 8.829156 10.685865 13.288432 48 H 7.813016 7.194253 6.398738 7.991227 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138519 0.000000 43 H 10.425416 7.478815 0.000000 44 H 5.536322 4.164860 9.324044 0.000000 45 H 11.601776 9.278665 2.277368 10.372199 0.000000 46 H 8.396512 7.964927 4.766836 7.606887 4.292403 47 H 13.148079 11.227693 4.714405 11.628799 2.464819 48 H 10.444452 10.192870 6.321577 9.266724 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890463 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953352460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 264 164. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000139 -0.000002888 -0.000001724 2 9 -0.000000074 -0.000002214 -0.000000920 3 9 0.000000113 0.000001134 -0.000001376 4 8 -0.000000163 0.000001250 0.000000371 5 7 -0.000000108 -0.000001050 0.000002271 6 7 -0.000000084 -0.000000173 -0.000000765 7 7 -0.000000332 0.000000074 0.000002982 8 7 -0.000000235 -0.000001018 0.000003701 9 7 -0.000000096 0.000002526 0.000001619 10 6 0.000000179 -0.000000171 -0.000000025 11 6 0.000000102 -0.000000327 -0.000001725 12 6 -0.000000119 -0.000001345 0.000000912 13 6 0.000000082 0.000000373 -0.000000680 14 6 0.000000186 0.000000998 -0.000002790 15 6 0.000000168 -0.000000985 -0.000001529 16 6 0.000000085 -0.000000873 -0.000000840 17 6 0.000000053 0.000001888 -0.000000435 18 6 -0.000000097 -0.000000969 -0.000000826 19 6 -0.000000232 -0.000000589 -0.000001429 20 6 0.000000084 0.000002061 -0.000000635 21 6 -0.000000126 -0.000001862 0.000002682 22 6 0.000000080 -0.000002756 -0.000001076 23 6 0.000000306 0.000000975 -0.000001027 24 6 0.000000010 -0.000000335 -0.000000311 25 6 -0.000000281 0.000000200 0.000004338 26 6 0.000000082 -0.000000975 -0.000000442 27 6 0.000000017 0.000001195 0.000000151 28 6 -0.000000187 -0.000000379 0.000000156 29 6 0.000000113 0.000001936 0.000000746 30 6 0.000000006 0.000001191 0.000000636 31 6 0.000000192 0.000002022 0.000001016 32 1 0.000000099 -0.000001375 -0.000002244 33 1 -0.000000146 -0.000001240 0.000001395 34 1 -0.000000185 -0.000002440 0.000000590 35 1 0.000000257 0.000001904 -0.000002284 36 1 0.000000261 0.000001395 -0.000003002 37 1 0.000000301 0.000000667 -0.000003904 38 1 0.000000059 0.000001471 0.000001546 39 1 0.000000160 0.000002677 -0.000000019 40 1 0.000000064 -0.000001528 -0.000001542 41 1 0.000000219 0.000003228 -0.000000495 42 1 -0.000000343 -0.000002911 0.000002313 43 1 -0.000000088 -0.000003519 -0.000001027 44 1 -0.000000296 0.000000957 0.000005007 45 1 -0.000000042 -0.000002236 -0.000000732 46 1 0.000000069 0.000001811 0.000000209 47 1 -0.000000044 -0.000000923 0.000000102 48 1 0.000000070 0.000003150 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001450 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 0.000000071 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= 2.22D-10 DEPred=-2.84D-11 R=-7.80D+00 Trust test=-7.80D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.84678253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Quartic linear search produced a step of -0.95940. Iteration 1 RMS(Cart)= 0.00004192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 -0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 -0.00000 0.00000 -0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 -0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 -0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00001 3.12539 D5 -2.87870 0.00000 0.00001 0.00001 0.00001 -2.87868 D6 -0.79972 0.00000 0.00001 0.00001 0.00001 -0.79970 D7 1.32431 0.00000 0.00001 0.00001 0.00001 1.32432 D8 3.02912 0.00000 0.00001 0.00000 0.00001 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 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0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000042 0.000004 NO Predicted change in Energy=-1.645864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575300 2.611104 2 9 0 -3.549004 -0.892841 1.752687 3 9 0 -6.948412 -0.977039 -1.461306 4 8 0 -0.786732 0.285430 -1.240542 5 7 0 -2.176573 2.001763 0.771947 6 7 0 1.562165 -1.048752 0.241944 7 7 0 -1.970183 2.735668 -0.340507 8 7 0 -3.793241 3.475020 0.761695 9 7 0 8.674544 0.822537 -1.718242 10 6 0 -1.503635 -0.190089 -0.129154 11 6 0 -0.871356 -1.552360 0.278019 12 6 0 -1.367116 0.826949 1.029332 13 6 0 -2.977652 -0.400926 -0.488534 14 6 0 -0.777677 -2.496304 -0.923315 15 6 0 0.491059 -1.368093 0.895002 16 6 0 -3.933640 -0.747357 0.463662 17 6 0 -3.427268 -0.257157 -1.801617 18 6 0 2.658342 -0.942788 1.073576 19 6 0 -5.271760 -0.946259 0.173259 20 6 0 -4.761820 -0.448899 -2.146716 21 6 0 -3.273806 2.445883 1.406111 22 6 0 2.401163 -1.189178 2.394512 23 6 0 -5.660476 -0.789928 -1.148796 24 6 0 3.961478 -0.574987 0.488686 25 6 0 -2.963021 3.608061 -0.300687 26 6 0 5.147291 -0.667885 1.228113 27 6 0 4.015780 -0.122138 -0.835244 28 6 0 6.361364 -0.307411 0.665621 29 6 0 5.226189 0.239259 -1.407631 30 6 0 6.402986 0.149091 -0.656880 31 6 0 7.661390 0.522231 -1.245563 32 1 0 -1.530176 -1.985197 1.038812 33 1 0 -0.318855 1.128054 1.100278 34 1 0 -1.690833 0.404716 1.980772 35 1 0 -0.106664 -2.071758 -1.670563 36 1 0 -1.762962 -2.646160 -1.370758 37 1 0 -0.385887 -3.465409 -0.607134 38 1 0 -1.007181 1.226950 -1.351381 39 1 0 -2.700806 0.003019 -2.562543 40 1 0 -5.980656 -1.210180 0.947707 41 1 0 -5.109356 -0.338275 -3.166626 42 1 0 -3.641012 1.995456 2.317834 43 1 0 3.078621 -1.157064 3.234634 44 1 0 -3.084629 4.365045 -1.061743 45 1 0 5.127619 -1.037394 2.247914 46 1 0 3.095207 -0.057313 -1.403588 47 1 0 7.278735 -0.382184 1.238598 48 1 0 5.267633 0.592308 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429331 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542665 4.240034 6.293558 0.000000 5 N 4.969750 3.350247 6.052366 2.987904 0.000000 6 N 2.561670 5.332045 8.679639 3.081415 4.854350 7 N 5.886822 4.476629 6.310558 2.866058 1.348616 8 N 7.035502 4.485524 5.892169 4.818873 2.187283 9 N 9.349407 12.822051 15.728358 9.488542 11.195462 10 C 3.804287 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347193 2.385510 3.818291 12 C 3.566925 2.870811 6.372481 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956143 4.172808 6.377740 2.799778 5.006339 15 C 1.746747 4.157355 7.813504 2.987881 4.299690 16 C 5.211771 1.353031 3.584286 3.724781 3.277192 17 C 6.212562 3.612753 3.610055 2.753478 3.645572 18 C 2.536694 6.244585 9.935619 4.328070 5.669018 19 C 6.519906 2.337805 2.341775 4.861211 4.316184 20 C 7.362222 4.107718 2.351574 4.142671 4.605198 21 C 5.809648 3.367927 5.782837 4.225857 1.342880 22 C 1.716806 5.992015 10.115675 5.054775 5.811238 23 C 7.466643 3.589917 1.338452 4.991813 4.860080 24 C 3.983417 7.622734 11.090078 5.126016 6.662999 25 C 7.005431 4.981750 6.184943 4.081597 2.085482 26 C 4.705203 8.715006 12.394942 6.497360 7.808591 27 C 4.970298 8.032268 11.015276 4.836785 6.740864 28 C 6.079881 9.986983 13.495272 7.421603 8.845335 29 C 6.288642 9.395385 12.235324 6.015419 7.915672 30 C 6.759825 10.292412 13.422932 7.214658 8.892850 31 C 8.194244 11.690375 14.688113 8.451441 10.151102 32 H 2.793711 2.403856 6.051798 3.302107 4.047826 33 H 3.273687 3.865685 7.412433 2.531474 2.079010 34 H 3.199768 2.277823 6.434228 3.347909 2.061009 35 H 4.393188 4.995817 6.931934 2.490732 5.181115 36 H 4.824824 4.002497 5.448216 3.092605 5.134730 37 H 3.899059 4.710857 7.070243 3.825007 5.915944 38 H 5.158974 4.537579 6.337813 0.973316 2.544865 39 H 6.411984 4.488119 4.496154 2.343315 3.922834 40 H 6.935415 2.581013 2.606578 5.831134 4.981819 41 H 8.315991 5.190557 2.588100 4.773247 5.439610 42 H 5.661343 2.944507 5.835797 4.871667 2.129410 43 H 2.453881 6.796425 11.073647 6.086784 6.607577 44 H 7.963908 5.981808 6.605023 4.685676 3.126034 45 H 4.432967 8.691946 12.632992 6.992763 8.047743 46 H 4.894654 7.403089 10.085808 3.900449 6.063367 47 H 6.784592 10.851958 14.493276 8.464254 9.762367 48 H 7.113975 9.871682 12.354626 6.178107 8.226047 6 7 8 9 10 6 N 0.000000 7 N 5.209469 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611175 10.902681 12.985817 0.000000 10 C 3.205331 2.970250 4.412361 10.351133 0.000000 11 C 2.485347 4.469583 5.834887 10.037400 1.556069 12 C 3.566360 2.425563 3.601387 10.410770 1.547609 13 C 4.643621 3.297746 4.153458 11.780608 1.531774 14 C 2.987992 5.397709 6.898521 10.049433 2.544865 15 C 1.294501 4.942170 6.467515 8.865514 2.532863 16 C 5.508528 4.078396 4.235209 12.891532 2.562597 17 C 5.449514 3.635236 4.542427 12.150167 2.549900 18 C 1.380016 6.078973 7.825422 6.863330 4.397178 19 C 6.835039 4.972017 4.698934 14.184704 3.855128 20 C 6.786627 4.604030 4.979371 13.503186 3.841003 21 C 6.079011 2.198654 1.320684 12.456320 3.526881 22 C 2.314559 6.480232 7.924107 7.766405 4.755472 23 C 7.359870 5.167341 5.032526 14.436659 4.321898 24 C 2.458056 6.843435 8.752872 5.388561 5.513378 25 C 6.515954 1.322264 1.354851 12.049959 4.072489 26 C 3.737742 8.043829 9.864802 4.831551 6.804798 27 C 2.835343 6.651584 8.744745 4.834892 5.564811 28 C 4.874566 8.926774 10.836606 3.508616 7.905925 29 C 4.219613 7.691461 9.824777 3.511104 6.863627 30 C 5.067175 8.769290 10.818374 2.596150 7.931469 31 C 6.471569 9.923993 11.998193 1.157623 9.260208 32 H 3.327837 4.937883 5.917113 10.937140 2.141790 33 H 3.002243 2.717935 4.206453 9.429667 2.157014 34 H 3.964605 3.301470 3.915742 11.013552 2.200142 35 H 2.736643 5.324762 7.090379 9.246017 2.805022 36 H 4.026040 5.483469 6.792513 11.004279 2.764258 37 H 3.218085 6.405813 7.851962 10.085259 3.493645 38 H 3.784051 2.055595 4.157047 9.697110 1.936054 39 H 5.210018 3.597030 4.929378 11.436041 2.718803 40 H 7.577487 5.771750 5.174019 15.033766 4.716347 41 H 7.525445 5.224029 5.630726 13.908314 4.716928 42 H 6.375702 3.225888 2.152638 13.013015 3.915704 43 H 3.356719 7.309269 8.648359 7.730728 5.766037 44 H 7.252689 2.101676 2.149233 12.298720 4.911059 45 H 4.091028 8.444804 10.107051 5.636525 7.095204 46 H 2.457833 5.881247 8.038442 5.657044 4.774009 47 H 5.840959 9.887217 11.734314 3.484614 8.890314 48 H 4.855242 7.832891 10.030402 3.488475 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899267 3.069126 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171763 3.063571 1.393056 3.865569 4.488801 17 C 3.540497 3.665212 1.395353 3.578481 4.884590 18 C 3.669232 4.397527 5.873519 4.266991 2.215827 19 C 4.443185 4.373028 2.449141 4.878719 5.823138 20 C 4.715154 4.820693 2.436212 4.643487 6.139194 21 C 4.798990 2.529501 3.432449 6.006838 5.383480 22 C 3.914182 4.486470 6.153449 4.777193 2.434962 23 C 5.054975 5.078530 2.790128 5.177285 6.507900 24 C 4.935172 5.536393 7.009763 5.305167 3.583005 25 C 5.598205 3.471375 4.013412 6.513575 6.174338 26 C 6.157035 6.686669 8.308600 6.563307 4.720355 27 C 5.212388 5.775204 7.007568 5.349921 4.119443 28 C 7.349311 7.819748 9.410528 7.634257 5.969769 29 C 6.575056 7.053782 8.279950 6.615457 5.505193 30 C 7.528946 7.979806 9.398257 7.657090 6.297704 31 C 8.912518 9.315682 10.705817 8.968459 7.718095 32 H 1.095536 2.816885 2.633987 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720489 1.090097 2.898695 4.205175 3.013703 35 H 2.156734 4.157003 3.525825 1.090357 2.726635 36 H 2.170214 4.240238 2.700901 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724735 38 H 3.224586 2.440769 2.697637 3.754802 3.745025 39 H 3.719527 3.919076 2.131040 3.554168 4.901282 40 H 5.164350 5.043937 3.425742 5.676779 6.473856 41 H 5.594660 5.741791 3.423487 5.334133 6.994426 42 H 4.941542 2.862909 3.749452 6.235354 5.514701 43 H 4.949763 5.344553 7.149277 5.826932 3.494838 44 H 6.458267 4.454275 4.801510 7.240117 7.034435 45 H 6.335091 6.866025 8.578383 6.859857 4.841221 46 H 4.560328 5.158813 6.151017 4.602018 3.712580 47 H 8.289512 8.732499 10.400808 8.605181 6.867505 48 H 7.044914 7.487026 8.529254 6.954232 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765462 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103889 2.426868 0.000000 21 C 3.394167 4.197558 6.839887 4.125333 4.818353 22 C 6.637252 7.242014 1.368109 7.991666 8.513465 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897040 7.742098 1.474970 9.246082 9.113571 25 C 4.527250 4.172316 7.361966 5.128034 4.806498 26 C 9.113397 9.103352 2.508848 10.476012 10.470335 27 C 8.079068 7.506735 2.481873 9.378414 8.881047 28 C 10.306379 10.094905 3.779219 11.661052 11.474079 29 C 9.400937 8.676633 3.761310 10.682303 10.038931 30 C 10.435760 9.905017 4.267205 11.755366 11.279633 31 C 11.788895 11.129914 5.705714 13.093353 12.493651 32 H 2.763998 3.827939 4.316423 3.978446 4.790754 33 H 4.121786 4.472364 3.626679 5.449166 5.724482 34 H 2.942631 4.214232 4.642640 4.232644 5.214957 35 H 4.577631 3.786339 4.055877 5.598629 4.952865 36 H 3.417952 2.943278 5.331434 4.193485 3.797791 37 H 4.595756 4.579265 4.296014 5.552197 5.533393 38 H 3.969438 2.874389 4.901453 5.023346 4.187881 39 H 3.352740 1.083720 6.544951 3.872409 2.150564 40 H 2.153782 3.871281 8.644052 1.082569 3.411827 41 H 3.837792 2.167775 8.870281 3.398654 1.083160 42 H 3.323643 4.699981 7.061396 3.989014 5.211841 43 H 7.551023 8.276487 2.211950 8.896366 9.535876 44 H 5.402253 4.693567 8.106442 5.875264 5.211928 45 H 9.239810 9.497029 2.735936 10.604696 10.837901 46 H 7.305305 6.537664 2.666694 8.560538 7.901801 47 H 11.245054 11.130006 4.657203 12.608254 12.507589 48 H 9.738728 8.759009 4.631821 10.965091 10.087389 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763845 8.815012 0.000000 24 C 7.894091 2.538501 9.762661 0.000000 25 C 2.088158 7.684534 5.228562 8.128326 0.000000 26 C 8.980095 3.028770 11.066725 1.400548 9.295057 27 C 8.047140 3.765220 9.704338 1.400289 7.931191 28 C 10.048157 4.410189 12.167562 2.421230 10.159174 29 C 9.221510 4.947473 10.938267 2.420435 8.923973 30 C 10.157337 5.207355 12.109949 2.792413 9.990667 31 C 11.415355 6.621862 13.386681 4.230940 11.103748 32 H 4.775942 4.234028 4.824280 5.696455 5.927211 33 H 3.249914 3.800408 6.104908 4.647112 3.886483 34 H 2.646205 4.410908 5.194173 5.927459 4.133392 35 H 6.317103 4.857260 5.723648 4.842774 6.503512 36 H 5.993543 5.800000 4.322670 6.365258 6.457590 37 H 6.880161 4.686017 5.939098 5.334318 7.534554 38 H 3.771890 5.611256 5.075627 5.596463 3.255604 39 H 4.695331 7.212753 3.374477 7.350518 4.263927 40 H 4.572086 8.505796 2.162048 9.972974 5.820657 41 H 5.659567 9.383932 2.139944 9.782503 5.328595 42 H 1.081186 6.830494 4.884068 8.231088 3.149098 43 H 7.528483 1.079716 9.783714 2.942530 8.467959 44 H 3.131976 8.537506 5.763359 8.743876 1.080287 45 H 9.133772 2.734610 11.312907 2.160692 9.671301 46 H 7.397617 4.023478 8.789973 2.144554 7.166134 47 H 10.926214 5.077212 13.163931 3.406425 11.098874 48 H 9.545825 5.889419 11.089665 3.405707 9.021130 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755040 4.909000 6.846518 6.150372 7.016347 34 H 6.962536 6.385370 8.189910 7.704145 8.516600 35 H 6.162567 4.636089 7.099723 5.818011 6.952357 36 H 7.643252 6.328612 8.696049 7.561431 8.660587 37 H 6.466091 5.532104 7.557662 6.772057 7.691287 38 H 6.936982 5.226525 7.792176 6.311386 7.520285 39 H 8.741385 6.936263 9.624985 8.014167 9.302254 40 H 11.144681 10.212320 12.378207 11.543043 12.560928 41 H 11.163385 9.420730 12.093985 10.500052 11.792810 42 H 9.247440 8.547079 10.396178 9.777042 10.636723 43 H 2.923152 4.302702 4.254191 5.302111 5.282171 44 H 9.916569 8.402494 10.679064 9.285011 10.390045 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339922 3.341168 0.000000 34 H 9.893793 2.573866 1.783483 0.000000 35 H 8.200736 3.061796 4.238087 4.687725 0.000000 36 H 9.943480 2.509401 4.736683 4.532749 1.778523 37 H 9.003751 2.491900 4.900985 4.835082 1.775137 38 H 8.697813 4.037875 2.548374 3.499528 3.434280 39 H 10.458447 4.277048 4.511724 4.671522 3.439462 40 H 13.925412 4.518376 6.127528 4.698690 6.488562 41 H 12.943064 5.762690 6.580691 6.223668 5.501826 42 H 11.942046 4.683708 3.643014 2.539145 6.703816 43 H 6.625253 5.171890 4.617367 5.172912 5.919769 44 H 11.413936 6.866894 4.775139 5.184956 7.118382 45 H 4.588771 6.832751 5.972463 6.974406 6.619826 46 H 4.605526 5.574605 4.396620 5.879928 3.792261 47 H 2.671226 8.955807 7.747472 9.034556 8.115541 48 H 2.672554 8.056057 6.631187 8.241828 6.046491 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791466 0.000000 39 H 3.052549 4.605699 2.415220 0.000000 40 H 5.022575 6.229368 5.996738 4.954909 0.000000 41 H 4.444077 6.216198 4.751093 2.506494 4.295011 42 H 6.219114 6.998023 4.581572 5.354612 4.198486 43 H 6.846019 5.664844 6.588538 8.267698 9.343626 44 H 7.141379 8.294932 3.774562 4.628930 6.596059 45 H 7.947517 6.666731 7.464446 9.247010 11.185444 46 H 5.505000 4.936342 4.299028 5.911056 9.446109 47 H 9.679185 8.465190 8.829140 10.685892 13.288402 48 H 7.813009 7.194260 6.398728 7.991265 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138537 0.000000 43 H 10.425426 7.478794 0.000000 44 H 5.536359 4.164859 9.324065 0.000000 45 H 11.601796 9.278575 2.277351 10.372136 0.000000 46 H 8.396553 7.964891 4.766847 7.606871 4.292404 47 H 13.148107 11.227591 4.714399 11.628717 2.464817 48 H 10.444501 10.192811 6.321588 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952944542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2294 1757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000072 -0.000002871 -0.000001663 2 9 -0.000000040 -0.000002237 -0.000000928 3 9 0.000000290 0.000001196 -0.000001307 4 8 0.000000180 0.000001252 0.000000625 5 7 0.000000354 -0.000000955 0.000002533 6 7 0.000000148 -0.000000510 -0.000001156 7 7 -0.000000335 0.000000390 0.000002969 8 7 -0.000000167 -0.000001226 0.000003799 9 7 0.000000044 0.000002607 0.000001550 10 6 0.000000065 -0.000000005 -0.000000273 11 6 0.000000087 -0.000000338 -0.000001750 12 6 -0.000000270 -0.000001526 0.000000961 13 6 0.000000280 0.000000397 -0.000000569 14 6 0.000000200 0.000001041 -0.000002806 15 6 -0.000000188 -0.000000905 -0.000001386 16 6 -0.000000184 -0.000001002 -0.000000965 17 6 -0.000000022 0.000001859 -0.000000409 18 6 0.000000093 -0.000001065 -0.000000694 19 6 0.000000040 -0.000000547 -0.000001246 20 6 0.000000096 0.000002048 -0.000000554 21 6 -0.000000735 -0.000001652 0.000002688 22 6 -0.000000139 -0.000002499 -0.000001146 23 6 0.000000022 0.000000911 -0.000001284 24 6 -0.000000011 -0.000000311 -0.000000350 25 6 -0.000000333 0.000000118 0.000004141 26 6 -0.000000119 -0.000001175 -0.000000407 27 6 0.000000039 0.000001247 0.000000341 28 6 0.000000057 -0.000000338 0.000000126 29 6 -0.000000018 0.000002003 0.000000602 30 6 -0.000000041 0.000001160 0.000000765 31 6 0.000000153 0.000001935 0.000001053 32 1 0.000000167 -0.000001364 -0.000002151 33 1 -0.000000137 -0.000001290 0.000001318 34 1 -0.000000104 -0.000002423 0.000000588 35 1 0.000000216 0.000001886 -0.000002258 36 1 0.000000228 0.000001410 -0.000003025 37 1 0.000000270 0.000000631 -0.000003851 38 1 -0.000000094 0.000001469 0.000001426 39 1 0.000000145 0.000002690 -0.000000043 40 1 0.000000003 -0.000001508 -0.000001612 41 1 0.000000213 0.000003225 -0.000000485 42 1 -0.000000213 -0.000003007 0.000002308 43 1 -0.000000154 -0.000003473 -0.000001030 44 1 -0.000000226 0.000000900 0.000004981 45 1 -0.000000048 -0.000002225 -0.000000807 46 1 0.000000036 0.000001826 0.000000236 47 1 -0.000000043 -0.000000914 0.000000040 48 1 0.000000119 0.000003166 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000068 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= -2.21D-10 DEPred=-1.65D-11 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.30994970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Quartic linear search produced a step of -0.04565. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.343873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575304 2.611104 2 9 0 -3.549005 -0.892823 1.752692 3 9 0 -6.948416 -0.977026 -1.461298 4 8 0 -0.786731 0.285421 -1.240547 5 7 0 -2.176565 2.001762 0.771943 6 7 0 1.562165 -1.048759 0.241943 7 7 0 -1.970182 2.735662 -0.340516 8 7 0 -3.793237 3.475015 0.761690 9 7 0 8.674540 0.822559 -1.718233 10 6 0 -1.503634 -0.190093 -0.129157 11 6 0 -0.871357 -1.552365 0.278018 12 6 0 -1.367108 0.826947 1.029327 13 6 0 -2.977652 -0.400927 -0.488533 14 6 0 -0.777679 -2.496310 -0.923315 15 6 0 0.491058 -1.368099 0.895001 16 6 0 -3.933641 -0.747347 0.463666 17 6 0 -3.427268 -0.257165 -1.801616 18 6 0 2.658341 -0.942793 1.073576 19 6 0 -5.271762 -0.946244 0.173265 20 6 0 -4.761822 -0.448902 -2.146713 21 6 0 -3.273797 2.445883 1.406109 22 6 0 2.401161 -1.189183 2.394511 23 6 0 -5.660478 -0.789920 -1.148791 24 6 0 3.961477 -0.574990 0.488686 25 6 0 -2.963021 3.608053 -0.300696 26 6 0 5.147291 -0.667899 1.228110 27 6 0 4.015776 -0.122124 -0.835238 28 6 0 6.361363 -0.307419 0.665620 29 6 0 5.226184 0.239278 -1.407623 30 6 0 6.402983 0.149099 -0.656875 31 6 0 7.661386 0.522247 -1.245557 32 1 0 -1.530177 -1.985200 1.038812 33 1 0 -0.318846 1.128051 1.100267 34 1 0 -1.690821 0.404718 1.980770 35 1 0 -0.106662 -2.071767 -1.670562 36 1 0 -1.762963 -2.646163 -1.370761 37 1 0 -0.385893 -3.465417 -0.607133 38 1 0 -1.007180 1.226941 -1.351390 39 1 0 -2.700805 0.003003 -2.562546 40 1 0 -5.980659 -1.210155 0.947715 41 1 0 -5.109357 -0.338284 -3.166624 42 1 0 -3.640997 1.995459 2.317835 43 1 0 3.078619 -1.157066 3.234634 44 1 0 -3.084635 4.365033 -1.061755 45 1 0 5.127620 -1.037421 2.247907 46 1 0 3.095202 -0.057291 -1.403579 47 1 0 7.278736 -0.382201 1.238593 48 1 0 5.267626 0.592342 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429333 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542666 4.240034 6.293557 0.000000 5 N 4.969747 3.350237 6.052364 2.987906 0.000000 6 N 2.561670 5.332048 8.679640 3.081416 4.854346 7 N 5.886824 4.476617 6.310547 2.866059 1.348617 8 N 7.035499 4.485504 5.892155 4.818874 2.187283 9 N 9.349407 12.822047 15.728358 9.488538 11.195444 10 C 3.804287 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127212 6.347194 2.385509 3.818291 12 C 3.566923 2.870809 6.372482 2.404665 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829038 14 C 3.956144 4.172821 6.377746 2.799776 5.006340 15 C 1.746747 4.157358 7.813504 2.987881 4.299688 16 C 5.211771 1.353032 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610054 2.753477 3.645575 18 C 2.536693 6.244585 9.935619 4.328071 5.669013 19 C 6.519906 2.337805 2.341775 4.861210 4.316179 20 C 7.362220 4.107718 2.351574 4.142670 4.605200 21 C 5.809643 3.367910 5.782832 4.225858 1.342880 22 C 1.716806 5.992015 10.115674 5.054776 5.811234 23 C 7.466642 3.589917 1.338452 4.991812 4.860078 24 C 3.983416 7.622734 11.090078 5.126015 6.662990 25 C 7.005431 4.981733 6.184926 4.081598 2.085482 26 C 4.705203 8.715007 12.394942 6.497361 7.808587 27 C 4.970297 8.032264 11.015276 4.836780 6.740846 28 C 6.079881 9.986983 13.495272 7.421603 8.845328 29 C 6.288641 9.395381 12.235324 6.015413 7.915652 30 C 6.759824 10.292409 13.422932 7.214655 8.892836 31 C 8.194244 11.690372 14.688113 8.451438 10.151086 32 H 2.793711 2.403867 6.051799 3.302106 4.047827 33 H 3.273689 3.865685 7.412432 2.531472 2.079011 34 H 3.199761 2.277824 6.434232 3.347908 2.061010 35 H 4.393186 4.995828 6.931943 2.490731 5.181116 36 H 4.824825 4.002512 5.448223 3.092599 5.134730 37 H 3.899060 4.710869 7.070247 3.825005 5.915945 38 H 5.158976 4.537576 6.337809 0.973316 2.544867 39 H 6.411981 4.488120 4.496153 2.343314 3.922841 40 H 6.935416 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773246 5.439614 42 H 5.661334 2.944491 5.835797 4.871668 2.129410 43 H 2.453881 6.796424 11.073645 6.086784 6.607571 44 H 7.963909 5.981789 6.605000 4.685676 3.126034 45 H 4.432968 8.691949 12.632992 6.992766 8.047746 46 H 4.894652 7.403084 10.085807 3.900440 6.063342 47 H 6.784592 10.851959 14.493276 8.464255 9.762364 48 H 7.113974 9.871676 12.354625 6.178099 8.226021 6 7 8 9 10 6 N 0.000000 7 N 5.209470 0.000000 8 N 7.029580 2.255001 0.000000 9 N 7.611176 10.902668 12.985800 0.000000 10 C 3.205330 2.970249 4.412359 10.351127 0.000000 11 C 2.485347 4.469583 5.834884 10.037401 1.556068 12 C 3.566355 2.425563 3.601388 10.410754 1.547609 13 C 4.643621 3.297740 4.153452 11.780605 1.531774 14 C 2.987992 5.397707 6.898519 10.049439 2.544864 15 C 1.294501 4.942171 6.467512 8.865515 2.532862 16 C 5.508529 4.078385 4.235194 12.891529 2.562598 17 C 5.449514 3.635233 4.542427 12.150165 2.549900 18 C 1.380016 6.078973 7.825418 6.863331 4.397176 19 C 6.835041 4.972004 4.698916 14.184702 3.855129 20 C 6.786627 4.604025 4.979367 13.503185 3.841003 21 C 6.079007 2.198654 1.320684 12.456301 3.526881 22 C 2.314559 6.480234 7.924104 7.766405 4.755471 23 C 7.359871 5.167331 5.032514 14.436658 4.321898 24 C 2.458056 6.843433 8.752866 5.388562 5.513375 25 C 6.515954 1.322263 1.354851 12.049947 4.072487 26 C 3.737741 8.043832 9.864802 4.831551 6.804797 27 C 2.835345 6.651570 8.744728 4.834893 5.564805 28 C 4.874566 8.926774 10.836602 3.508616 7.905923 29 C 4.219614 7.691445 9.824758 3.511104 6.863620 30 C 5.067175 8.769281 10.818362 2.596150 7.931465 31 C 6.471570 9.923982 11.998178 1.157623 9.260203 32 H 3.327837 4.937883 5.917110 10.937141 2.141790 33 H 3.002237 2.717936 4.206455 9.429648 2.157013 34 H 3.964597 3.301471 3.915742 11.013533 2.200143 35 H 2.736641 5.324762 7.090379 9.246021 2.805023 36 H 4.026039 5.483464 6.792509 11.004283 2.764256 37 H 3.218088 6.405812 7.851959 10.085272 3.493644 38 H 3.784053 2.055597 4.157049 9.697103 1.936054 39 H 5.210016 3.597033 4.929383 11.436040 2.718802 40 H 7.577490 5.771736 5.173996 15.033764 4.716348 41 H 7.525444 5.224026 5.630726 13.908314 4.716928 42 H 6.375695 3.225888 2.152638 13.012993 3.915703 43 H 3.356719 7.309270 8.648354 7.730727 5.766035 44 H 7.252690 2.101676 2.149233 12.298710 4.911056 45 H 4.091026 8.444814 10.107058 5.636526 7.095204 46 H 2.457836 5.881225 8.038418 5.657045 4.774000 47 H 5.840958 9.887221 11.734314 3.484614 8.890313 48 H 4.855244 7.832868 10.030375 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069128 0.000000 15 C 1.506916 2.879072 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393057 3.865578 4.488802 17 C 3.540495 3.665214 1.395353 3.578479 4.884588 18 C 3.669232 4.397520 5.873518 4.266992 2.215828 19 C 4.443189 4.373028 2.449141 4.878728 5.823140 20 C 4.715153 4.820695 2.436212 4.643487 6.139193 21 C 4.798988 2.529501 3.432447 6.006837 5.383476 22 C 3.914182 4.486465 6.153448 4.777194 2.434962 23 C 5.054976 5.078531 2.790128 5.177290 6.507900 24 C 4.935172 5.536383 7.009762 5.305169 3.583005 25 C 5.598203 3.471375 4.013404 6.513572 6.174337 26 C 6.157035 6.686664 8.308599 6.563306 4.720355 27 C 5.212388 5.775187 7.007565 5.349927 4.119444 28 C 7.349311 7.819741 9.410527 7.634257 5.969769 29 C 6.575057 7.053764 8.279946 6.615464 5.505194 30 C 7.528946 7.979792 9.398254 7.657094 6.297704 31 C 8.912519 9.315667 10.705814 8.968464 7.718096 32 H 1.095536 2.816888 2.633986 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176291 2.632269 34 H 2.720489 1.090097 2.898698 4.205176 3.013697 35 H 2.156734 4.157002 3.525830 1.090357 2.726634 36 H 2.170214 4.240238 2.700903 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724737 38 H 3.224586 2.440769 2.697635 3.754799 3.745026 39 H 3.719523 3.919079 2.131040 3.554160 4.901279 40 H 5.164356 5.043937 3.425743 5.676791 6.473859 41 H 5.594658 5.741793 3.423487 5.334131 6.994424 42 H 4.941540 2.862908 3.749453 6.235354 5.514695 43 H 4.949763 5.344547 7.149275 5.826933 3.494838 44 H 6.458265 4.454275 4.801500 7.240113 7.034435 45 H 6.335090 6.866026 8.578383 6.859852 4.841221 46 H 4.560329 5.158791 6.151012 4.602029 3.712581 47 H 8.289511 8.732494 10.400807 8.605180 6.867505 48 H 7.044916 7.487004 8.529249 6.954242 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765461 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103888 2.426868 0.000000 21 C 3.394158 4.197561 6.839880 4.125323 4.818355 22 C 6.637251 7.242012 1.368108 7.991665 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897039 7.742096 1.474970 9.246082 9.113570 25 C 4.527235 4.172313 7.361966 5.128015 4.806490 26 C 9.113397 9.103352 2.508848 10.476013 10.470334 27 C 8.079065 7.506732 2.481873 9.378412 8.881045 28 C 10.306379 10.094904 3.779219 11.661052 11.474078 29 C 9.400934 8.676631 3.761310 10.682301 10.038929 30 C 10.435758 9.905016 4.267205 11.755365 11.279632 31 C 11.788892 11.129912 5.705714 13.093351 12.493651 32 H 2.764003 3.827936 4.316423 3.978450 4.790752 33 H 4.121786 4.472363 3.626673 5.449166 5.724482 34 H 2.942635 4.214236 4.642629 4.232648 5.214962 35 H 4.577640 3.786342 4.055874 5.598640 4.952870 36 H 3.417963 2.943274 5.331434 4.193497 3.797790 37 H 4.595763 4.579261 4.296018 5.552205 5.533391 38 H 3.969435 2.874387 4.901454 5.023342 4.187878 39 H 3.352740 1.083720 6.544949 3.872409 2.150563 40 H 2.153782 3.871281 8.644053 1.082569 3.411826 41 H 3.837792 2.167775 8.870280 3.398654 1.083160 42 H 3.323638 4.699987 7.061386 3.989009 5.211847 43 H 7.551021 8.276485 2.211950 8.896364 9.535874 44 H 5.402235 4.693559 8.106444 5.875241 5.211915 45 H 9.239812 9.497029 2.735936 10.604698 10.837901 46 H 7.305301 6.537660 2.666694 8.560536 7.901799 47 H 11.245054 11.130006 4.657203 12.608254 12.507588 48 H 9.738723 8.759006 4.631821 10.965087 10.087387 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763841 8.815012 0.000000 24 C 7.894081 2.538501 9.762661 0.000000 25 C 2.088158 7.684534 5.228547 8.128323 0.000000 26 C 8.980091 3.028771 11.066725 1.400548 9.295061 27 C 8.047121 3.765219 9.704337 1.400289 7.931177 28 C 10.048149 4.410190 12.167562 2.421230 10.159175 29 C 9.221489 4.947472 10.938265 2.420435 8.923957 30 C 10.157322 5.207355 12.109948 2.792413 9.990659 31 C 11.415337 6.621862 13.386680 4.230940 11.103738 32 H 4.775941 4.234028 4.824281 5.696455 5.927208 33 H 3.249916 3.800406 6.104908 4.647101 3.886485 34 H 2.646205 4.410898 5.194178 5.927446 4.133392 35 H 6.317104 4.857258 5.723657 4.842773 6.503512 36 H 5.993543 5.800000 4.322676 6.365259 6.457584 37 H 6.880159 4.686020 5.939101 5.334324 7.534551 38 H 3.771892 5.611259 5.075623 5.596462 3.255605 39 H 4.695338 7.212751 3.374477 7.350516 4.263931 40 H 4.572072 8.505797 2.162048 9.972974 5.820635 41 H 5.659572 9.383930 2.139944 9.782502 5.328590 42 H 1.081186 6.830484 4.884069 8.231076 3.149097 43 H 7.528474 1.079716 9.783712 2.942530 8.467959 44 H 3.131976 8.537509 5.763339 8.743877 1.080287 45 H 9.133774 2.734612 11.312908 2.160692 9.671312 46 H 7.397592 4.023477 8.789971 2.144554 7.166112 47 H 10.926210 5.077214 13.163931 3.406425 11.098879 48 H 9.545798 5.889418 11.089663 3.405707 9.021105 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076548 7.522085 8.388422 33 H 5.755036 4.908978 6.846509 6.150348 7.016330 34 H 6.962527 6.385351 8.189898 7.704124 8.516583 35 H 6.162561 4.636094 7.099720 5.818016 6.952359 36 H 7.643250 6.328616 8.696048 7.561436 8.660589 37 H 6.466092 5.532118 7.557666 6.772072 7.691297 38 H 6.936984 5.226517 7.792177 6.311376 7.520280 39 H 8.741384 6.936260 9.624984 8.014164 9.302252 40 H 11.144682 10.212318 12.378208 11.543041 12.560927 41 H 11.163385 9.420729 12.093985 10.500051 11.792810 42 H 9.247431 8.547058 10.396167 9.777019 10.636705 43 H 2.923154 4.302700 4.254192 5.302109 5.282170 44 H 9.916576 8.402483 10.679069 9.284997 10.390039 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339904 3.341172 0.000000 34 H 9.893775 2.573869 1.783483 0.000000 35 H 8.200738 3.061796 4.238083 4.687724 0.000000 36 H 9.943483 2.509403 4.736681 4.532752 1.778523 37 H 9.003763 2.491899 4.900985 4.835082 1.775137 38 H 8.697806 4.037875 2.548372 3.499529 3.434279 39 H 10.458446 4.277043 4.511724 4.671526 3.439459 40 H 13.925411 4.518383 6.127528 4.698694 6.488574 41 H 12.943064 5.762686 6.580691 6.223673 5.501829 42 H 11.942026 4.683707 3.643015 2.539145 6.703817 43 H 6.625252 5.171890 4.617364 5.172901 5.919767 44 H 11.413928 6.866890 4.775141 5.184956 7.118381 45 H 4.588771 6.832750 5.972466 6.974401 6.619817 46 H 4.605526 5.574607 4.396590 5.879905 3.792272 47 H 2.671226 8.955806 7.747467 9.034546 8.115535 48 H 2.672554 8.056059 6.631158 8.241805 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946202 4.791465 0.000000 39 H 3.052536 4.605691 2.415220 0.000000 40 H 5.022590 6.229379 5.996733 4.954909 0.000000 41 H 4.444072 6.216194 4.751090 2.506494 4.295010 42 H 6.219117 6.998022 4.581574 5.354620 4.198477 43 H 6.846020 5.664848 6.588540 8.267696 9.343625 44 H 7.141370 8.294928 3.774563 4.628931 6.596033 45 H 7.947512 6.666727 7.464452 9.247009 11.185446 46 H 5.505007 4.936362 4.299013 5.911052 9.446107 47 H 9.679182 8.465191 8.829142 10.685891 13.288404 48 H 7.813017 7.194280 6.398714 7.991262 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138545 0.000000 43 H 10.425424 7.478782 0.000000 44 H 5.536349 4.164859 9.324067 0.000000 45 H 11.601795 9.278572 2.277357 10.372150 0.000000 46 H 8.396551 7.964866 4.766844 7.606850 4.292403 47 H 13.148107 11.227582 4.714401 11.628726 2.464817 48 H 10.444500 10.192784 6.321585 9.266656 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959156279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1445 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000003030 -0.000001592 2 9 -0.000000017 -0.000002301 -0.000001229 3 9 0.000000124 0.000001161 -0.000001367 4 8 0.000000233 0.000001442 0.000000507 5 7 -0.000000162 -0.000000877 0.000002354 6 7 0.000000021 -0.000000181 -0.000000989 7 7 -0.000000265 0.000000179 0.000003272 8 7 -0.000000346 -0.000001114 0.000004018 9 7 0.000000066 0.000002565 0.000001518 10 6 -0.000000063 0.000000091 -0.000000197 11 6 0.000000043 -0.000000438 -0.000001673 12 6 -0.000000326 -0.000001289 0.000001012 13 6 -0.000000001 0.000000301 -0.000000384 14 6 0.000000200 0.000000996 -0.000002769 15 6 0.000000160 -0.000001044 -0.000001538 16 6 -0.000000013 -0.000000811 -0.000000959 17 6 0.000000126 0.000001773 -0.000000369 18 6 0.000000037 -0.000001194 -0.000000930 19 6 0.000000169 -0.000000588 -0.000001216 20 6 0.000000144 0.000002129 -0.000000679 21 6 -0.000000243 -0.000002074 0.000002787 22 6 -0.000000094 -0.000002435 -0.000001096 23 6 0.000000056 0.000000848 -0.000001044 24 6 -0.000000002 -0.000000241 -0.000000303 25 6 -0.000000087 0.000000071 0.000003868 26 6 -0.000000059 -0.000001179 -0.000000373 27 6 0.000000048 0.000001321 0.000000272 28 6 0.000000045 -0.000000230 0.000000060 29 6 0.000000095 0.000001945 0.000000666 30 6 0.000000019 0.000001177 0.000000636 31 6 -0.000000130 0.000001897 0.000001216 32 1 0.000000110 -0.000001320 -0.000002187 33 1 -0.000000184 -0.000001313 0.000001355 34 1 -0.000000080 -0.000002386 0.000000462 35 1 0.000000193 0.000001884 -0.000002240 36 1 0.000000244 0.000001423 -0.000002991 37 1 0.000000264 0.000000658 -0.000003853 38 1 -0.000000083 0.000001405 0.000001424 39 1 0.000000120 0.000002728 -0.000000029 40 1 0.000000020 -0.000001522 -0.000001606 41 1 0.000000182 0.000003247 -0.000000570 42 1 -0.000000232 -0.000002913 0.000002210 43 1 -0.000000083 -0.000003510 -0.000000992 44 1 -0.000000255 0.000001033 0.000004922 45 1 -0.000000063 -0.000002228 -0.000000794 46 1 0.000000091 0.000001752 0.000000218 47 1 -0.000000068 -0.000000906 0.000000082 48 1 0.000000083 0.000003097 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 5.46D-12 DEPred=-1.34D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.37027550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 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D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.271922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575284 2.611111 2 9 0 -3.549014 -0.892832 1.752684 3 9 0 -6.948404 -0.977036 -1.461328 4 8 0 -0.786724 0.285432 -1.240531 5 7 0 -2.176577 2.001763 0.771955 6 7 0 1.562167 -1.048759 0.241945 7 7 0 -1.970194 2.735664 -0.340502 8 7 0 -3.793250 3.475015 0.761704 9 7 0 8.674543 0.822535 -1.718250 10 6 0 -1.503634 -0.190087 -0.129148 11 6 0 -0.871356 -1.552359 0.278026 12 6 0 -1.367119 0.826950 1.029340 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777680 -2.496305 -0.923306 15 6 0 0.491060 -1.368092 0.895006 16 6 0 -3.933643 -0.747351 0.463657 17 6 0 -3.427257 -0.257160 -1.801621 18 6 0 2.658344 -0.942788 1.073576 19 6 0 -5.271761 -0.946253 0.173246 20 6 0 -4.761808 -0.448902 -2.146727 21 6 0 -3.273810 2.445882 1.406121 22 6 0 2.401165 -1.189166 2.394514 23 6 0 -5.660469 -0.789926 -1.148812 24 6 0 3.961480 -0.574990 0.488682 25 6 0 -2.963034 3.608054 -0.300682 26 6 0 5.147294 -0.667897 1.228105 27 6 0 4.015778 -0.122133 -0.835244 28 6 0 6.361367 -0.307422 0.665612 29 6 0 5.226186 0.239263 -1.407633 30 6 0 6.402986 0.149087 -0.656886 31 6 0 7.661389 0.522229 -1.245571 32 1 0 -1.530174 -1.985193 1.038822 33 1 0 -0.318858 1.128056 1.100286 34 1 0 -1.690835 0.404716 1.980780 35 1 0 -0.106669 -2.071760 -1.670557 36 1 0 -1.762966 -2.646163 -1.370746 37 1 0 -0.385889 -3.465410 -0.607124 38 1 0 -1.007181 1.226950 -1.351377 39 1 0 -2.700790 0.003013 -2.562545 40 1 0 -5.980662 -1.210170 0.947691 41 1 0 -5.109337 -0.338281 -3.166640 42 1 0 -3.641011 1.995456 2.317847 43 1 0 3.078623 -1.157042 3.234636 44 1 0 -3.084647 4.365035 -1.061740 45 1 0 5.127624 -1.037413 2.247905 46 1 0 3.095204 -0.057302 -1.403585 47 1 0 7.278740 -0.382202 1.238585 48 1 0 5.267628 0.592319 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723044 4.678975 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969741 3.350237 6.052366 2.987906 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854359 7 N 5.886815 4.476615 6.310544 2.866058 1.348616 8 N 7.035493 4.485508 5.892166 4.818878 2.187283 9 N 9.349406 12.822060 15.728348 9.488533 11.195468 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347193 2.385509 3.818291 12 C 3.566917 2.870809 6.372482 2.404665 1.449709 13 C 4.982556 2.364633 4.128575 2.415933 2.829038 14 C 3.956147 4.172809 6.377733 2.799782 5.006340 15 C 1.746747 4.157365 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724782 3.277187 17 C 6.212560 3.612753 3.610055 2.753479 3.645576 18 C 2.536693 6.244596 9.935619 4.328061 5.669023 19 C 6.519915 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142672 4.605202 21 C 5.809639 3.367915 5.782843 4.225862 1.342880 22 C 1.716806 5.992027 10.115679 5.054762 5.811234 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622745 11.090074 5.126007 6.663006 25 C 7.005423 4.981732 6.184927 4.081600 2.085482 26 C 4.705203 8.715019 12.394940 6.497351 7.808601 27 C 4.970297 8.032274 11.015268 4.836775 6.740867 28 C 6.079881 9.986995 13.495268 7.421594 8.845345 29 C 6.288641 9.395392 12.235314 6.015409 7.915675 30 C 6.759824 10.292421 13.422924 7.214649 8.892857 31 C 8.194243 11.690383 14.688104 8.451432 10.151109 32 H 2.793711 2.403865 6.051805 3.302107 4.047823 33 H 3.273677 3.865685 7.412433 2.531470 2.079010 34 H 3.199760 2.277825 6.434235 3.347908 2.061010 35 H 4.393191 4.995817 6.931921 2.490733 5.181117 36 H 4.824827 4.002493 5.448206 3.092613 5.134731 37 H 3.899064 4.710861 7.070239 3.825008 5.915945 38 H 5.158967 4.537575 6.337806 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922842 40 H 6.935428 2.581013 2.606578 5.831135 4.981813 41 H 8.315990 5.190557 2.588100 4.773248 5.439616 42 H 5.661333 2.944501 5.835814 4.871672 2.129410 43 H 2.453881 6.796438 11.073651 6.086769 6.607569 44 H 7.963900 5.981788 6.604999 4.685678 3.126034 45 H 4.432968 8.691962 12.632993 6.992754 8.047756 46 H 4.894652 7.403092 10.085797 3.900438 6.063365 47 H 6.784592 10.851972 14.493273 8.464245 9.762379 48 H 7.113974 9.871686 12.354613 6.178097 8.226048 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902692 12.985826 0.000000 10 C 3.205333 2.970247 4.412361 10.351132 0.000000 11 C 2.485347 4.469581 5.834886 10.037401 1.556069 12 C 3.566369 2.425563 3.601387 10.410775 1.547609 13 C 4.643621 3.297736 4.153457 11.780603 1.531774 14 C 2.987990 5.397708 6.898520 10.049435 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508532 4.078381 4.235200 12.891533 2.562598 17 C 5.449508 3.635229 4.542434 12.150155 2.549900 18 C 1.380016 6.078979 7.825428 6.863330 4.397177 19 C 6.835042 4.972001 4.698924 14.184702 3.855128 20 C 6.786622 4.604021 4.979377 13.503172 3.841003 21 C 6.079020 2.198654 1.320684 12.456327 3.526883 22 C 2.314559 6.480230 7.924104 7.766404 4.755469 23 C 7.359869 5.167328 5.032524 14.436650 4.321898 24 C 2.458056 6.843445 8.752881 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049971 4.072487 26 C 3.737741 8.043842 9.864815 4.831551 6.804799 27 C 2.835345 6.651589 8.744749 4.834893 5.564809 28 C 4.874566 8.926788 10.836619 3.508616 7.905925 29 C 4.219614 7.691468 9.824782 3.511104 6.863625 30 C 5.067175 8.769300 10.818384 2.596150 7.931468 31 C 6.471570 9.924003 11.998202 1.157623 9.260207 32 H 3.327837 4.937879 5.917109 10.937140 2.141790 33 H 3.002254 2.717937 4.206454 9.429674 2.157013 34 H 3.964613 3.301471 3.915742 11.013558 2.200143 35 H 2.736641 5.324762 7.090380 9.246021 2.805021 36 H 4.026038 5.483467 6.792512 11.004282 2.764259 37 H 3.218080 6.405812 7.851961 10.085261 3.493645 38 H 3.784055 2.055597 4.157053 9.697109 1.936053 39 H 5.210009 3.597030 4.929391 11.436024 2.718803 40 H 7.577493 5.771732 5.174004 15.033767 4.716347 41 H 7.525436 5.224022 5.630737 13.908295 4.716928 42 H 6.375709 3.225888 2.152638 13.013020 3.915707 43 H 3.356719 7.309263 8.648352 7.730726 5.766032 44 H 7.252698 2.101676 2.149233 12.298734 4.911056 45 H 4.091026 8.444820 10.107067 5.636525 7.095204 46 H 2.457836 5.881247 8.038441 5.657044 4.774005 47 H 5.840958 9.887233 11.734330 3.484613 8.890314 48 H 4.855244 7.832895 10.030404 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488806 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397531 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878715 5.823143 20 C 4.715152 4.820696 2.436212 4.643479 6.139192 21 C 4.798990 2.529501 3.432453 6.006838 5.383482 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935172 5.536399 7.009761 5.305167 3.583005 25 C 5.598203 3.471375 4.013404 6.513573 6.174339 26 C 6.157035 6.686677 8.308599 6.563305 4.720354 27 C 5.212389 5.775207 7.007564 5.349924 4.119444 28 C 7.349311 7.819756 9.410526 7.634255 5.969769 29 C 6.575057 7.053785 8.279945 6.615461 5.505194 30 C 7.528946 7.979811 9.398253 7.657091 6.297704 31 C 8.912519 9.315687 10.705813 8.968461 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176295 2.632273 34 H 2.720488 1.090097 2.898700 4.205174 3.013705 35 H 2.156734 4.157005 3.525818 1.090357 2.726636 36 H 2.170214 4.240238 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724734 38 H 3.224587 2.440772 2.697631 3.754803 3.745024 39 H 3.719523 3.919080 2.131040 3.554160 4.901275 40 H 5.164354 5.043937 3.425743 5.676777 6.473863 41 H 5.594657 5.741794 3.423487 5.334123 6.994421 42 H 4.941543 2.862908 3.749462 6.235355 5.514702 43 H 4.949763 5.344546 7.149275 5.826935 3.494838 44 H 6.458264 4.454275 4.801498 7.240114 7.034435 45 H 6.335089 6.866035 8.578384 6.859851 4.841220 46 H 4.560330 5.158813 6.151010 4.602025 3.712581 47 H 8.289511 8.732508 10.400807 8.605179 6.867505 48 H 7.044917 7.487028 8.529248 6.954238 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765456 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394165 4.197569 6.839892 4.125332 4.818365 22 C 6.637259 7.242009 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246084 9.113563 25 C 4.527234 4.172313 7.361972 5.128015 4.806491 26 C 9.113403 9.103345 2.508848 10.476017 10.470327 27 C 8.079068 7.506723 2.481873 9.378412 8.881035 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400936 8.676621 3.761310 10.682300 10.038917 30 C 10.435762 9.905006 4.267204 11.755366 11.279620 31 C 11.788896 11.129902 5.705714 13.093352 12.493638 32 H 2.764006 3.827942 4.316423 3.978454 4.790759 33 H 4.121786 4.472363 3.626685 5.449166 5.724482 34 H 2.942636 4.214237 4.642644 4.232650 5.214964 35 H 4.577626 3.786326 4.055877 5.598621 4.952850 36 H 3.417947 2.943273 5.331434 4.193477 3.797783 37 H 4.595756 4.579259 4.296013 5.552196 5.533387 38 H 3.969433 2.874382 4.901452 5.023339 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323650 4.699998 7.061399 3.989024 5.211861 43 H 7.551029 8.276482 2.211950 8.896373 9.535874 44 H 5.402234 4.693558 8.106449 5.875240 5.211914 45 H 9.239818 9.497023 2.735936 10.604704 10.837896 46 H 7.305303 6.537651 2.666694 8.560534 7.901787 47 H 11.245060 11.129998 4.657203 12.608258 12.507580 48 H 9.738725 8.758995 4.631821 10.965085 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763851 8.815015 0.000000 24 C 7.894098 2.538501 9.762658 0.000000 25 C 2.088158 7.684532 5.228548 8.128336 0.000000 26 C 8.980106 3.028771 11.066724 1.400548 9.295072 27 C 8.047143 3.765219 9.704331 1.400289 7.931196 28 C 10.048167 4.410189 12.167558 2.421230 10.159189 29 C 9.221513 4.947471 10.938258 2.420435 8.923980 30 C 10.157344 5.207354 12.109942 2.792413 9.990679 31 C 11.415362 6.621861 13.386673 4.230940 11.103760 32 H 4.775940 4.234028 4.824287 5.696454 5.927206 33 H 3.249914 3.800404 6.104908 4.647119 3.886485 34 H 2.646205 4.410907 5.194180 5.927465 4.133392 35 H 6.317105 4.857263 5.723636 4.842775 6.503512 36 H 5.993543 5.800001 4.322661 6.365258 6.457587 37 H 6.880161 4.686020 5.939094 5.334316 7.534552 38 H 3.771896 5.611250 5.075620 5.596462 3.255607 39 H 4.695345 7.212743 3.374477 7.350505 4.263932 40 H 4.572081 8.505808 2.162048 9.972980 5.820635 41 H 5.659582 9.383926 2.139944 9.782491 5.328592 42 H 1.081186 6.830489 4.884085 8.231093 3.149098 43 H 7.528475 1.079716 9.783717 2.942530 8.467953 44 H 3.131976 8.537504 5.763338 8.743887 1.080287 45 H 9.133785 2.734612 11.312908 2.160692 9.671318 46 H 7.397615 4.023476 8.789963 2.144554 7.166134 47 H 10.926226 5.077213 13.163929 3.406425 11.098892 48 H 9.545826 5.889417 11.089653 3.405707 9.021133 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755051 4.909004 6.846528 6.150376 7.016354 34 H 6.962545 6.385374 8.189918 7.704148 8.516606 35 H 6.162565 4.636093 7.099722 5.818015 6.952359 36 H 7.643250 6.328616 8.696048 7.561435 8.660589 37 H 6.466085 5.532107 7.557658 6.772060 7.691286 38 H 6.936983 5.226522 7.792177 6.311383 7.520284 39 H 8.741372 6.936247 9.624971 8.014150 9.302237 40 H 11.144690 10.212321 12.378215 11.543044 12.560931 41 H 11.163374 9.420714 12.093972 10.500033 11.792793 42 H 9.247448 8.547080 10.396186 9.777044 10.636728 43 H 2.923154 4.302699 4.254191 5.302109 5.282169 44 H 9.916585 8.402500 10.679081 9.285019 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339929 3.341166 0.000000 34 H 9.893798 2.573861 1.783483 0.000000 35 H 8.200739 3.061796 4.238091 4.687726 0.000000 36 H 9.943482 2.509401 4.736685 4.532747 1.778523 37 H 9.003752 2.491901 4.900987 4.835080 1.775137 38 H 8.697811 4.037876 2.548376 3.499531 3.434281 39 H 10.458430 4.277049 4.511724 4.671528 3.439447 40 H 13.925414 4.518385 6.127529 4.698696 6.488555 41 H 12.943045 5.762694 6.580691 6.223675 5.501809 42 H 11.942051 4.683706 3.643012 2.539144 6.703819 43 H 6.625251 5.171890 4.617359 5.172908 5.919773 44 H 11.413949 6.866888 4.775142 5.184956 7.118381 45 H 4.588771 6.832749 5.972475 6.974416 6.619822 46 H 4.605526 5.574607 4.396620 5.879928 3.792269 47 H 2.671226 8.955806 7.747483 9.034565 8.115539 48 H 2.672554 8.056059 6.631190 8.241830 6.046498 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052545 4.605692 2.415215 0.000000 40 H 5.022568 6.229370 5.996731 4.954909 0.000000 41 H 4.444069 6.216190 4.751086 2.506493 4.295010 42 H 6.219116 6.998023 4.581579 5.354630 4.198492 43 H 6.846022 5.664849 6.588530 8.267687 9.343639 44 H 7.141374 8.294929 3.774564 4.628930 6.596031 45 H 7.947512 6.666722 7.464449 9.246999 11.185456 46 H 5.505006 4.936350 4.299022 5.911038 9.446107 47 H 9.679183 8.465184 8.829142 10.685878 13.288412 48 H 7.813016 7.194267 6.398724 7.991247 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138559 0.000000 43 H 10.425420 7.478785 0.000000 44 H 5.536349 4.164860 9.324059 0.000000 45 H 11.601787 9.278585 2.277358 10.372154 0.000000 46 H 8.396535 7.964889 4.766844 7.606871 4.292403 47 H 13.148094 11.227600 4.714401 11.628737 2.464817 48 H 10.444480 10.192811 6.321584 9.266683 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955610864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2517 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000049 -0.000002964 -0.000001671 2 9 -0.000000026 -0.000002246 -0.000001029 3 9 0.000000164 0.000001180 -0.000001339 4 8 -0.000000047 0.000001299 0.000000371 5 7 -0.000000067 -0.000001080 0.000002437 6 7 0.000000033 -0.000000185 -0.000000976 7 7 -0.000000207 0.000000262 0.000002967 8 7 -0.000000287 -0.000001230 0.000003799 9 7 0.000000042 0.000002626 0.000001550 10 6 0.000000063 -0.000000045 -0.000000143 11 6 0.000000072 -0.000000433 -0.000001670 12 6 -0.000000161 -0.000001376 0.000000963 13 6 0.000000158 0.000000360 -0.000000607 14 6 0.000000185 0.000000998 -0.000002773 15 6 0.000000023 -0.000000998 -0.000001456 16 6 -0.000000015 -0.000000880 -0.000000883 17 6 0.000000067 0.000001789 -0.000000409 18 6 -0.000000019 -0.000001010 -0.000000781 19 6 -0.000000018 -0.000000576 -0.000001264 20 6 0.000000149 0.000002094 -0.000000607 21 6 -0.000000401 -0.000001751 0.000002743 22 6 -0.000000011 -0.000002644 -0.000001066 23 6 0.000000125 0.000000919 -0.000001157 24 6 0.000000004 -0.000000309 -0.000000319 25 6 -0.000000246 0.000000179 0.000004235 26 6 0.000000036 -0.000001060 -0.000000331 27 6 0.000000059 0.000001219 0.000000145 28 6 0.000000002 -0.000000329 0.000000041 29 6 0.000000135 0.000001992 0.000000733 30 6 0.000000071 0.000001228 0.000000605 31 6 -0.000000124 0.000001839 0.000001192 32 1 0.000000080 -0.000001318 -0.000002258 33 1 -0.000000126 -0.000001286 0.000001382 34 1 -0.000000142 -0.000002383 0.000000518 35 1 0.000000236 0.000001889 -0.000002261 36 1 0.000000249 0.000001425 -0.000002996 37 1 0.000000277 0.000000648 -0.000003870 38 1 -0.000000022 0.000001467 0.000001498 39 1 0.000000144 0.000002704 -0.000000012 40 1 0.000000020 -0.000001517 -0.000001573 41 1 0.000000195 0.000003241 -0.000000519 42 1 -0.000000253 -0.000002924 0.000002250 43 1 -0.000000092 -0.000003526 -0.000001050 44 1 -0.000000253 0.000000935 0.000004970 45 1 -0.000000067 -0.000002260 -0.000000791 46 1 0.000000055 0.000001814 0.000000229 47 1 -0.000000074 -0.000000924 0.000000079 48 1 0.000000065 0.000003146 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001450 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 0.000000049 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= -2.18D-11 DEPred=-5.27D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.42268544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00001 0.00001 -2.87869 D6 -0.79971 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32431 -0.00000 0.00000 0.00001 0.00001 1.32432 D8 3.02913 0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 -0.00000 -0.00000 -1.02244 D11 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0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00000 0.00000 -2.95249 D90 0.18954 0.00000 0.00000 0.00000 0.00000 0.18954 D91 0.19918 0.00000 0.00000 0.00000 0.00000 0.19918 D92 -2.94198 0.00000 0.00000 0.00000 0.00000 -2.94197 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-1.177622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575324 2.611101 2 9 0 -3.549004 -0.892812 1.752696 3 9 0 -6.948421 -0.977008 -1.461288 4 8 0 -0.786729 0.285406 -1.240551 5 7 0 -2.176550 2.001761 0.771935 6 7 0 1.562162 -1.048768 0.241942 7 7 0 -1.970167 2.735654 -0.340527 8 7 0 -3.793218 3.475019 0.761678 9 7 0 8.674527 0.822600 -1.718221 10 6 0 -1.503632 -0.190101 -0.129159 11 6 0 -0.871360 -1.552375 0.278019 12 6 0 -1.367100 0.826942 1.029321 13 6 0 -2.977651 -0.400929 -0.488532 14 6 0 -0.777687 -2.496323 -0.923312 15 6 0 0.491056 -1.368112 0.895000 16 6 0 -3.933642 -0.747339 0.463671 17 6 0 -3.427269 -0.257170 -1.801615 18 6 0 2.658339 -0.942804 1.073574 19 6 0 -5.271764 -0.946229 0.173273 20 6 0 -4.761824 -0.448902 -2.146709 21 6 0 -3.273781 2.445887 1.406100 22 6 0 2.401161 -1.189201 2.394509 23 6 0 -5.660481 -0.789909 -1.148783 24 6 0 3.961473 -0.574992 0.488686 25 6 0 -2.963002 3.608050 -0.300709 26 6 0 5.147288 -0.667905 1.228108 27 6 0 4.015769 -0.122113 -0.835233 28 6 0 6.361358 -0.307414 0.665621 29 6 0 5.226175 0.239300 -1.407615 30 6 0 6.402975 0.149118 -0.656870 31 6 0 7.661375 0.522277 -1.245548 32 1 0 -1.530181 -1.985206 1.038815 33 1 0 -0.318836 1.128041 1.100257 34 1 0 -1.690812 0.404718 1.980767 35 1 0 -0.106673 -2.071782 -1.670563 36 1 0 -1.762974 -2.646176 -1.370755 37 1 0 -0.385901 -3.465429 -0.607129 38 1 0 -1.007175 1.226926 -1.351397 39 1 0 -2.700806 0.002989 -2.562547 40 1 0 -5.980661 -1.210132 0.947725 41 1 0 -5.109361 -0.338286 -3.166620 42 1 0 -3.640982 1.995469 2.317829 43 1 0 3.078619 -1.157087 3.234632 44 1 0 -3.084613 4.365028 -1.061771 45 1 0 5.127620 -1.037438 2.247901 46 1 0 3.095194 -0.057277 -1.403573 47 1 0 7.278731 -0.382198 1.238592 48 1 0 5.267615 0.592373 -2.431945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429335 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542669 4.240034 6.293556 0.000000 5 N 4.969755 3.350234 6.052363 2.987905 0.000000 6 N 2.561670 5.332045 8.679640 3.081411 4.854337 7 N 5.886831 4.476615 6.310545 2.866057 1.348617 8 N 7.035507 4.485500 5.892150 4.818872 2.187283 9 N 9.349406 12.822036 15.728354 9.488526 11.195409 10 C 3.804290 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347196 2.385509 3.818292 12 C 3.566930 2.870807 6.372481 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829039 14 C 3.956140 4.172824 6.377749 2.799774 5.006340 15 C 1.746747 4.157359 7.813505 2.987881 4.299687 16 C 5.211773 1.353031 3.584286 3.724781 3.277186 17 C 6.212561 3.612753 3.610055 2.753477 3.645577 18 C 2.536693 6.244582 9.935619 4.328068 5.669004 19 C 6.519907 2.337806 2.341775 4.861210 4.316178 20 C 7.362222 4.107718 2.351574 4.142670 4.605201 21 C 5.809651 3.367906 5.782828 4.225857 1.342880 22 C 1.716806 5.992014 10.115674 5.054777 5.811233 23 C 7.466643 3.589917 1.338452 4.991811 4.860078 24 C 3.983416 7.622728 11.090076 5.126009 6.662973 25 C 7.005438 4.981730 6.184923 4.081596 2.085482 26 C 4.705203 8.715002 12.394941 6.497356 7.808573 27 C 4.970297 8.032256 11.015273 4.836770 6.740819 28 C 6.079881 9.986976 13.495270 7.421595 8.845308 29 C 6.288640 9.395371 12.235320 6.015401 7.915621 30 C 6.759824 10.292401 13.422929 7.214645 8.892808 31 C 8.194243 11.690361 14.688109 8.451426 10.151054 32 H 2.793708 2.403871 6.051801 3.302107 4.047829 33 H 3.273699 3.865683 7.412431 2.531470 2.079010 34 H 3.199767 2.277823 6.434233 3.347908 2.061010 35 H 4.393185 4.995829 6.931943 2.490727 5.181113 36 H 4.824821 4.002515 5.448227 3.092600 5.134732 37 H 3.899053 4.710875 7.070253 3.825003 5.915945 38 H 5.158981 4.537574 6.337807 0.973316 2.544867 39 H 6.411983 4.488120 4.496154 2.343314 3.922844 40 H 6.935418 2.581013 2.606578 5.831134 4.981809 41 H 8.315989 5.190557 2.588100 4.773246 5.439615 42 H 5.661342 2.944487 5.835794 4.871667 2.129410 43 H 2.453881 6.796422 11.073645 6.086786 6.607571 44 H 7.963916 5.981786 6.604996 4.685674 3.126034 45 H 4.432968 8.691947 12.632992 6.992763 8.047739 46 H 4.894652 7.403074 10.085803 3.900428 6.063313 47 H 6.784592 10.851953 14.493274 8.464248 9.762345 48 H 7.113973 9.871665 12.354621 6.178085 8.225984 6 7 8 9 10 6 N 0.000000 7 N 5.209459 0.000000 8 N 7.029570 2.255001 0.000000 9 N 7.611176 10.902629 12.985757 0.000000 10 C 3.205326 2.970249 4.412358 10.351116 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556068 12 C 3.566346 2.425563 3.601387 10.410729 1.547609 13 C 4.643618 3.297740 4.153450 11.780596 1.531774 14 C 2.987997 5.397706 6.898517 10.049452 2.544864 15 C 1.294501 4.942170 6.467510 8.865515 2.532862 16 C 5.508527 4.078384 4.235190 12.891520 2.562598 17 C 5.449512 3.635234 4.542425 12.150158 2.549900 18 C 1.380016 6.078964 7.825409 6.863330 4.397173 19 C 6.835040 4.972002 4.698910 14.184695 3.855128 20 C 6.786626 4.604025 4.979364 13.503180 3.841003 21 C 6.078998 2.198654 1.320684 12.456264 3.526880 22 C 2.314560 6.480233 7.924103 7.766404 4.755471 23 C 7.359871 5.167330 5.032509 14.436652 4.321898 24 C 2.458056 6.843414 8.752847 5.388561 5.513369 25 C 6.515944 1.322263 1.354851 12.049903 4.072486 26 C 3.737741 8.043817 9.864787 4.831550 6.804793 27 C 2.835345 6.651540 8.744698 4.834892 5.564795 28 C 4.874566 8.926752 10.836579 3.508616 7.905916 29 C 4.219615 7.691410 9.824721 3.511104 6.863610 30 C 5.067176 8.769250 10.818329 2.596150 7.931456 31 C 6.471570 9.923946 11.998139 1.157623 9.260193 32 H 3.327838 4.937884 5.917111 10.937143 2.141791 33 H 3.002225 2.717935 4.206456 9.429618 2.157013 34 H 3.964589 3.301471 3.915742 11.013509 2.200144 35 H 2.736648 5.324758 7.090374 9.246037 2.805021 36 H 4.026044 5.483466 6.792510 11.004297 2.764258 37 H 3.218093 6.405811 7.851959 10.085291 3.493644 38 H 3.784046 2.055595 4.157047 9.697082 1.936054 39 H 5.210014 3.597036 4.929384 11.436033 2.718803 40 H 7.577489 5.771733 5.173990 15.033756 4.716347 41 H 7.525443 5.224026 5.630724 13.908310 4.716928 42 H 6.375687 3.225888 2.152638 13.012959 3.915703 43 H 3.356720 7.309270 8.648355 7.730725 5.766036 44 H 7.252680 2.101676 2.149233 12.298662 4.911056 45 H 4.091026 8.444806 10.107050 5.636525 7.095202 46 H 2.457837 5.881191 8.038385 5.657044 4.773989 47 H 5.840958 9.887201 11.734293 3.484613 8.890307 48 H 4.855245 7.832826 10.030332 3.488475 7.194781 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069129 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393057 3.865581 4.488803 17 C 3.540495 3.665215 1.395353 3.578478 4.884588 18 C 3.669232 4.397513 5.873516 4.266996 2.215827 19 C 4.443190 4.373027 2.449141 4.878731 5.823141 20 C 4.715153 4.820695 2.436212 4.643488 6.139193 21 C 4.798988 2.529501 3.432446 6.006836 5.383475 22 C 3.914182 4.486464 6.153448 4.777194 2.434962 23 C 5.054977 5.078531 2.790128 5.177293 6.507901 24 C 4.935173 5.536370 7.009757 5.305176 3.583005 25 C 5.598202 3.471375 4.013403 6.513570 6.174336 26 C 6.157035 6.686653 8.308596 6.563311 4.720355 27 C 5.212390 5.775166 7.007558 5.349939 4.119444 28 C 7.349311 7.819725 9.410521 7.634265 5.969769 29 C 6.575059 7.053740 8.279938 6.615477 5.505194 30 C 7.528948 7.979771 9.398247 7.657105 6.297704 31 C 8.912520 9.315644 10.705806 8.968476 7.718096 32 H 1.095536 2.816889 2.633988 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176289 2.632268 34 H 2.720490 1.090097 2.898700 4.205177 3.013696 35 H 2.156734 4.157000 3.525828 1.090357 2.726636 36 H 2.170214 4.240239 2.700906 1.092451 3.442055 37 H 2.163085 4.697358 4.015270 1.092078 2.724736 38 H 3.224586 2.440769 2.697633 3.754798 3.745026 39 H 3.719521 3.919080 2.131040 3.554157 4.901278 40 H 5.164358 5.043935 3.425743 5.676795 6.473860 41 H 5.594658 5.741794 3.423487 5.334131 6.994424 42 H 4.941541 2.862909 3.749452 6.235355 5.514695 43 H 4.949763 5.344547 7.149275 5.826933 3.494838 44 H 6.458264 4.454275 4.801499 7.240111 7.034433 45 H 6.335089 6.866020 8.578381 6.859853 4.841220 46 H 4.560331 5.158767 6.151004 4.602043 3.712581 47 H 8.289512 8.732480 10.400803 8.605186 6.867505 48 H 7.044918 7.486977 8.529239 6.954257 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765459 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103887 2.426868 0.000000 21 C 3.394155 4.197561 6.839872 4.125319 4.818354 22 C 6.637251 7.242012 1.368109 7.991665 8.513464 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897035 7.742093 1.474970 9.246079 9.113568 25 C 4.527232 4.172313 7.361956 5.128012 4.806489 26 C 9.113394 9.103349 2.508848 10.476010 10.470332 27 C 8.079058 7.506727 2.481873 9.378407 8.881042 28 C 10.306374 10.094900 3.779219 11.661048 11.474075 29 C 9.400926 8.676625 3.761310 10.682294 10.038925 30 C 10.435751 9.905010 4.267204 11.755359 11.279628 31 C 11.788884 11.129906 5.705714 13.093345 12.493645 32 H 2.764006 3.827936 4.316423 3.978453 4.790753 33 H 4.121785 4.472363 3.626663 5.449165 5.724481 34 H 2.942635 4.214238 4.642620 4.232649 5.214964 35 H 4.577640 3.786337 4.055881 5.598640 4.952867 36 H 3.417967 2.943275 5.331437 4.193501 3.797792 37 H 4.595768 4.579262 4.296021 5.552211 5.533394 38 H 3.969433 2.874386 4.901450 5.023340 4.187877 39 H 3.352740 1.083720 6.544947 3.872409 2.150564 40 H 2.153782 3.871281 8.644051 1.082569 3.411826 41 H 3.837792 2.167775 8.870279 3.398654 1.083160 42 H 3.323635 4.699987 7.061378 3.989005 5.211846 43 H 7.551021 8.276486 2.211950 8.896363 9.535875 44 H 5.402233 4.693559 8.106434 5.875238 5.211914 45 H 9.239810 9.497027 2.735936 10.604697 10.837900 46 H 7.305293 6.537654 2.666694 8.560530 7.901795 47 H 11.245049 11.130002 4.657203 12.608250 12.507586 48 H 9.738714 8.758999 4.631821 10.965080 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763838 8.815012 0.000000 24 C 7.894064 2.538501 9.762658 0.000000 25 C 2.088158 7.684534 5.228544 8.128304 0.000000 26 C 8.980077 3.028771 11.066723 1.400548 9.295045 27 C 8.047094 3.765219 9.704333 1.400289 7.931145 28 C 10.048128 4.410189 12.167559 2.421230 10.159150 29 C 9.221457 4.947471 10.938261 2.420434 8.923919 30 C 10.157293 5.207354 12.109943 2.792413 9.990625 31 C 11.415303 6.621860 13.386675 4.230940 11.103698 32 H 4.775943 4.234026 4.824282 5.696455 5.927209 33 H 3.249916 3.800406 6.104907 4.647083 3.886484 34 H 2.646206 4.410896 5.194179 5.927432 4.133393 35 H 6.317100 4.857261 5.723656 4.842782 6.503507 36 H 5.993544 5.800000 4.322680 6.365266 6.457585 37 H 6.880160 4.686018 5.939107 5.334332 7.534550 38 H 3.771890 5.611260 5.075621 5.596452 3.255603 39 H 4.695339 7.212752 3.374477 7.350513 4.263933 40 H 4.572066 8.505796 2.162048 9.972971 5.820631 41 H 5.659571 9.383931 2.139944 9.782501 5.328590 42 H 1.081186 6.830483 4.884067 8.231060 3.149097 43 H 7.528474 1.079716 9.783712 2.942530 8.467959 44 H 3.131976 8.537508 5.763336 8.743857 1.080287 45 H 9.133768 2.734612 11.312907 2.160692 9.671304 46 H 7.397562 4.023476 8.789967 2.144554 7.166077 47 H 10.926190 5.077213 13.163928 3.406425 11.098857 48 H 9.545760 5.889417 11.089657 3.405707 9.021060 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143348 8.076549 7.522087 8.388424 33 H 5.755022 4.908951 6.846491 6.150319 7.016305 34 H 6.962515 6.385332 8.189883 7.704103 8.516563 35 H 6.162569 4.636109 7.099730 5.818033 6.952373 36 H 7.643255 6.328628 8.696056 7.561450 8.660601 37 H 6.466098 5.532133 7.557676 6.772089 7.691311 38 H 6.936977 5.226500 7.792166 6.311356 7.520264 39 H 8.741381 6.936255 9.624980 8.014158 9.302246 40 H 11.144679 10.212313 12.378204 11.543035 12.560921 41 H 11.163383 9.420727 12.093983 10.500048 11.792807 42 H 9.247418 8.547033 10.396147 9.776990 10.636678 43 H 2.923154 4.302699 4.254191 5.302108 5.282168 44 H 9.916559 8.402450 10.679043 9.284957 10.390003 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339876 3.341173 0.000000 34 H 9.893752 2.573871 1.783483 0.000000 35 H 8.200753 3.061796 4.238080 4.687724 0.000000 36 H 9.943497 2.509402 4.736681 4.532754 1.778523 37 H 9.003780 2.491900 4.900983 4.835084 1.775137 38 H 8.697787 4.037876 2.548371 3.499529 3.434275 39 H 10.458439 4.277042 4.511724 4.671528 3.439453 40 H 13.925403 4.518386 6.127527 4.698694 6.488575 41 H 12.943060 5.762687 6.580690 6.223675 5.501826 42 H 11.941994 4.683709 3.643016 2.539146 6.703815 43 H 6.625250 5.171888 4.617366 5.172898 5.919770 44 H 11.413885 6.866891 4.775141 5.184957 7.118375 45 H 4.588770 6.832749 5.972459 6.974395 6.619822 46 H 4.605526 5.574608 4.396560 5.879885 3.792290 47 H 2.671226 8.955807 7.747451 9.034532 8.115545 48 H 2.672553 8.056061 6.631126 8.241781 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946204 4.791463 0.000000 39 H 3.052535 4.605688 2.415221 0.000000 40 H 5.022595 6.229388 5.996731 4.954909 0.000000 41 H 4.444074 6.216196 4.751090 2.506494 4.295010 42 H 6.219118 6.998024 4.581573 5.354622 4.198472 43 H 6.846020 5.664846 6.588542 8.267697 9.343624 44 H 7.141371 8.294926 3.774561 4.628932 6.596028 45 H 7.947514 6.666727 7.464449 9.247007 11.185446 46 H 5.505022 4.936380 4.298992 5.911046 9.446101 47 H 9.679190 8.465199 8.829132 10.685887 13.288400 48 H 7.813034 7.194301 6.398690 7.991255 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138544 0.000000 43 H 10.425424 7.478781 0.000000 44 H 5.536348 4.164859 9.324068 0.000000 45 H 11.601794 9.278566 2.277358 10.372142 0.000000 46 H 8.396548 7.964839 4.766843 7.606814 4.292404 47 H 13.148105 11.227564 4.714400 11.628703 2.464817 48 H 10.444496 10.192749 6.321583 9.266607 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620366 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5965782186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000003008 -0.000001514 2 9 -0.000000048 -0.000002345 -0.000001189 3 9 0.000000158 0.000001125 -0.000001412 4 8 0.000000213 0.000001472 0.000000501 5 7 -0.000000284 -0.000001038 0.000002197 6 7 0.000000089 -0.000000286 -0.000001080 7 7 -0.000000196 0.000000291 0.000003486 8 7 -0.000000349 -0.000001052 0.000004126 9 7 0.000000104 0.000002449 0.000001462 10 6 -0.000000111 0.000000161 -0.000000326 11 6 0.000000082 -0.000000485 -0.000001694 12 6 -0.000000137 -0.000001178 0.000001052 13 6 -0.000000039 0.000000267 -0.000000295 14 6 0.000000236 0.000000975 -0.000002749 15 6 0.000000011 -0.000000931 -0.000001478 16 6 0.000000076 -0.000000780 -0.000001112 17 6 0.000000128 0.000001796 -0.000000277 18 6 0.000000129 -0.000001160 -0.000000790 19 6 0.000000215 -0.000000625 -0.000001138 20 6 0.000000205 0.000002129 -0.000000685 21 6 -0.000000164 -0.000002024 0.000002805 22 6 -0.000000175 -0.000002386 -0.000001176 23 6 -0.000000031 0.000000852 -0.000001068 24 6 -0.000000005 -0.000000273 -0.000000296 25 6 -0.000000160 0.000000004 0.000003686 26 6 -0.000000195 -0.000001080 -0.000000311 27 6 0.000000020 0.000001206 0.000000303 28 6 0.000000058 -0.000000346 0.000000277 29 6 -0.000000168 0.000001934 0.000000517 30 6 -0.000000061 0.000001090 0.000000696 31 6 0.000000193 0.000002133 0.000001102 32 1 0.000000052 -0.000001284 -0.000002222 33 1 -0.000000195 -0.000001342 0.000001410 34 1 -0.000000111 -0.000002416 0.000000463 35 1 0.000000204 0.000001871 -0.000002241 36 1 0.000000246 0.000001436 -0.000002999 37 1 0.000000257 0.000000641 -0.000003851 38 1 -0.000000056 0.000001403 0.000001413 39 1 0.000000084 0.000002759 -0.000000018 40 1 0.000000004 -0.000001554 -0.000001615 41 1 0.000000165 0.000003249 -0.000000566 42 1 -0.000000257 -0.000002967 0.000002174 43 1 -0.000000117 -0.000003495 -0.000001040 44 1 -0.000000260 0.000001031 0.000004926 45 1 -0.000000058 -0.000002192 -0.000000819 46 1 0.000000096 0.000001785 0.000000233 47 1 -0.000000012 -0.000000910 0.000000075 48 1 0.000000122 0.000003099 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000105 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= 3.05D-11 DEPred=-1.18D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.57655685D-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= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.937113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575227 2.611123 2 9 0 -3.549028 -0.892854 1.752668 3 9 0 -6.948381 -0.977075 -1.461381 4 8 0 -0.786717 0.285468 -1.240505 5 7 0 -2.176614 2.001767 0.771983 6 7 0 1.562175 -1.048747 0.241947 7 7 0 -1.970236 2.735676 -0.340470 8 7 0 -3.793299 3.475006 0.761739 9 7 0 8.674566 0.822447 -1.718286 10 6 0 -1.503636 -0.190067 -0.129134 11 6 0 -0.871350 -1.552336 0.278037 12 6 0 -1.367144 0.826961 1.029363 13 6 0 -2.977645 -0.400917 -0.488538 14 6 0 -0.777672 -2.496281 -0.923296 15 6 0 0.491066 -1.368063 0.895014 16 6 0 -3.933645 -0.747366 0.463639 17 6 0 -3.427241 -0.257147 -1.801628 18 6 0 2.658353 -0.942766 1.073576 19 6 0 -5.271757 -0.946283 0.173212 20 6 0 -4.761785 -0.448904 -2.146751 21 6 0 -3.273850 2.445874 1.406151 22 6 0 2.401172 -1.189117 2.394519 23 6 0 -5.660453 -0.789950 -1.148849 24 6 0 3.961491 -0.574988 0.488677 25 6 0 -2.963084 3.608057 -0.300647 26 6 0 5.147305 -0.667892 1.228101 27 6 0 4.015792 -0.122156 -0.835258 28 6 0 6.361380 -0.307439 0.665600 29 6 0 5.226203 0.239219 -1.407655 30 6 0 6.403003 0.149045 -0.656907 31 6 0 7.661409 0.522163 -1.245600 32 1 0 -1.530166 -1.985174 1.038834 33 1 0 -0.318887 1.128079 1.100322 34 1 0 -1.690863 0.404716 1.980797 35 1 0 -0.106667 -2.071731 -1.670549 36 1 0 -1.762959 -2.646147 -1.370733 37 1 0 -0.385872 -3.465383 -0.607116 38 1 0 -1.007191 1.226982 -1.351351 39 1 0 -2.700769 0.003042 -2.562542 40 1 0 -5.980663 -1.210217 0.947646 41 1 0 -5.109304 -0.338280 -3.166667 42 1 0 -3.641047 1.995440 2.317874 43 1 0 3.078630 -1.156982 3.234641 44 1 0 -3.084703 4.365041 -1.061702 45 1 0 5.127632 -1.037390 2.247906 46 1 0 3.095218 -0.057327 -1.403600 47 1 0 7.278753 -0.382217 1.238573 48 1 0 5.267648 0.592255 -2.431998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429356 0.000000 3 F 8.723053 4.678976 0.000000 4 O 4.542633 4.240034 6.293560 0.000000 5 N 4.969722 3.350238 6.052370 2.987909 0.000000 6 N 2.561670 5.332070 8.679633 3.081410 4.854391 7 N 5.886794 4.476610 6.310538 2.866060 1.348616 8 N 7.035475 4.485511 5.892185 4.818886 2.187283 9 N 9.349407 12.822092 15.728343 9.488546 11.195550 10 C 3.804273 2.866831 5.660346 1.405436 2.463544 11 C 2.836918 3.127205 6.347189 2.385509 3.818291 12 C 3.566900 2.870811 6.372485 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415934 2.829038 14 C 3.956155 4.172790 6.377709 2.799792 5.006341 15 C 1.746748 4.157374 7.813504 2.987865 4.299699 16 C 5.211787 1.353031 3.584286 3.724782 3.277189 17 C 6.212557 3.612753 3.610055 2.753481 3.645578 18 C 2.536694 6.244616 9.935619 4.328052 5.669051 19 C 6.519926 2.337805 2.341775 4.861212 4.316183 20 C 7.362225 4.107718 2.351574 4.142673 4.605204 21 C 5.809623 3.367922 5.782862 4.225869 1.342880 22 C 1.716805 5.992046 10.115684 5.054744 5.811238 23 C 7.466656 3.589917 1.338451 4.991815 4.860084 24 C 3.983416 7.622769 11.090072 5.126006 6.663052 25 C 7.005403 4.981730 6.184928 4.081605 2.085482 26 C 4.705202 8.715043 12.394939 6.497348 7.808643 27 C 4.970297 8.032300 11.015263 4.836784 6.740932 28 C 6.079880 9.987022 13.495266 7.421595 8.845399 29 C 6.288641 9.395420 12.235308 6.015421 7.915750 30 C 6.759824 10.292450 13.422920 7.214657 8.892926 31 C 8.194243 11.690414 14.688099 8.451443 10.151186 32 H 2.793715 2.403857 6.051809 3.302108 4.047815 33 H 3.273649 3.865687 7.412435 2.531468 2.079011 34 H 3.199750 2.277829 6.434239 3.347907 2.061009 35 H 4.393199 4.995800 6.931888 2.490742 5.181123 36 H 4.824833 4.002463 5.448176 3.092632 5.134729 37 H 3.899079 4.710843 7.070217 3.825015 5.915945 38 H 5.158948 4.537574 6.337801 0.973316 2.544876 39 H 6.411971 4.488119 4.496153 2.343319 3.922844 40 H 6.935443 2.581013 2.606577 5.831136 4.981816 41 H 8.315990 5.190556 2.588100 4.773250 5.439619 42 H 5.661319 2.944514 5.835844 4.871679 2.129409 43 H 2.453881 6.796459 11.073659 6.086747 6.607568 44 H 7.963879 5.981783 6.604995 4.685682 3.126034 45 H 4.432966 8.691983 12.632994 6.992746 8.047784 46 H 4.894653 7.403117 10.085790 3.900453 6.063435 47 H 6.784591 10.851999 14.493273 8.464245 9.762430 48 H 7.113975 9.871715 12.354605 6.178116 8.226133 6 7 8 9 10 6 N 0.000000 7 N 5.209510 0.000000 8 N 7.029624 2.255001 0.000000 9 N 7.611176 10.902782 12.985925 0.000000 10 C 3.205343 2.970244 4.412366 10.351154 0.000000 11 C 2.485347 4.469580 5.834888 10.037401 1.556069 12 C 3.566400 2.425563 3.601388 10.410838 1.547609 13 C 4.643625 3.297728 4.153464 11.780616 1.531774 14 C 2.987981 5.397710 6.898523 10.049417 2.544866 15 C 1.294501 4.942176 6.467524 8.865514 2.532862 16 C 5.508540 4.078375 4.235208 12.891551 2.562597 17 C 5.449504 3.635221 4.542446 12.150153 2.549900 18 C 1.380016 6.079005 7.825456 6.863330 4.397183 19 C 6.835046 4.971994 4.698936 14.184714 3.855128 20 C 6.786616 4.604014 4.979393 13.503164 3.841003 21 C 6.079053 2.198654 1.320684 12.456415 3.526889 22 C 2.314559 6.480229 7.924107 7.766404 4.755465 23 C 7.359867 5.167321 5.032540 14.436650 4.321898 24 C 2.458056 6.843491 8.752929 5.388561 5.513389 25 C 6.515995 1.322263 1.354852 12.050071 4.072487 26 C 3.737741 8.043885 9.864861 4.831551 6.804808 27 C 2.835345 6.651658 8.744820 4.834893 5.564828 28 C 4.874566 8.926845 10.836680 3.508616 7.905938 29 C 4.219614 7.691549 9.824866 3.511105 6.863646 30 C 5.067175 8.769374 10.818463 2.596150 7.931487 31 C 6.471570 9.924087 11.998293 1.157623 9.260228 32 H 3.327836 4.937871 5.917104 10.937139 2.141790 33 H 3.002295 2.717941 4.206452 9.429749 2.157013 34 H 3.964645 3.301470 3.915740 11.013621 2.200144 35 H 2.736635 5.324769 7.090386 9.246005 2.805021 36 H 4.026032 5.483468 6.792513 11.004266 2.764261 37 H 3.218062 6.405813 7.851963 10.085223 3.493645 38 H 3.784069 2.055601 4.157062 9.697150 1.936053 39 H 5.210001 3.597023 4.929402 11.436016 2.718804 40 H 7.577499 5.771727 5.174016 15.033784 4.716347 41 H 7.525426 5.224015 5.630754 13.908277 4.716928 42 H 6.375740 3.225888 2.152639 13.013102 3.915714 43 H 3.356719 7.309257 8.648350 7.730726 5.766027 44 H 7.252728 2.101676 2.149234 12.298841 4.911055 45 H 4.091025 8.444847 10.107097 5.636526 7.095209 46 H 2.457836 5.881321 8.038516 5.657045 4.774028 47 H 5.840958 9.887287 11.734388 3.484613 8.890326 48 H 4.855245 7.832989 10.030502 3.488476 7.194824 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899269 3.069112 0.000000 15 C 1.506916 2.879084 3.857660 2.487735 0.000000 16 C 3.171762 3.063573 1.393056 3.865548 4.488810 17 C 3.540494 3.665216 1.395354 3.578464 4.884582 18 C 3.669232 4.397557 5.873523 4.266986 2.215828 19 C 4.443182 4.373031 2.449141 4.878691 5.823146 20 C 4.715150 4.820698 2.436212 4.643463 6.139188 21 C 4.798993 2.529501 3.432463 6.006840 5.383490 22 C 3.914182 4.486471 6.153450 4.777198 2.434962 23 C 5.054972 5.078535 2.790128 5.177257 6.507901 24 C 4.935173 5.536438 7.009768 5.305157 3.583005 25 C 5.598203 3.471375 4.013401 6.513575 6.174344 26 C 6.157034 6.686712 8.308605 6.563296 4.720354 27 C 5.212389 5.775261 7.007573 5.349909 4.119444 28 C 7.349310 7.819800 9.410534 7.634244 5.969769 29 C 6.575058 7.053844 8.279956 6.615443 5.505194 30 C 7.528946 7.979866 9.398263 7.657076 6.297704 31 C 8.912519 9.315746 10.705825 8.968443 7.718096 32 H 1.095536 2.816873 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176303 2.632281 34 H 2.720486 1.090097 2.898701 4.205170 3.013716 35 H 2.156734 4.157012 3.525802 1.090357 2.726637 36 H 2.170214 4.240237 2.700886 1.092451 3.442054 37 H 2.163084 4.697359 4.015258 1.092078 2.724733 38 H 3.224588 2.440776 2.697627 3.754810 3.745022 39 H 3.719525 3.919080 2.131041 3.554159 4.901269 40 H 5.164349 5.043940 3.425743 5.676751 6.473868 41 H 5.594655 5.741796 3.423488 5.334109 6.994416 42 H 4.941545 2.862907 3.749477 6.235355 5.514711 43 H 4.949763 5.344546 7.149276 5.826939 3.494838 44 H 6.458264 4.454275 4.801493 7.240117 7.034439 45 H 6.335088 6.866059 8.578387 6.859847 4.841219 46 H 4.560331 5.158871 6.151020 4.602007 3.712581 47 H 8.289511 8.732549 10.400815 8.605169 6.867504 48 H 7.044917 7.487094 8.529260 6.954217 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623038 6.765451 0.000000 19 C 1.383640 2.788753 7.981060 0.000000 20 C 2.754820 1.391721 8.103878 2.426868 0.000000 21 C 3.394177 4.197582 6.839921 4.125348 4.818382 22 C 6.637269 7.242003 1.368108 7.991684 8.513459 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897057 7.742085 1.474970 9.246093 9.113556 25 C 4.527232 4.172312 7.361999 5.128014 4.806491 26 C 9.113416 9.103340 2.508847 10.476027 10.470321 27 C 8.079082 7.506719 2.481873 9.378421 8.881026 28 C 10.306399 10.094892 3.779219 11.661066 11.474063 29 C 9.400952 8.676617 3.761310 10.682309 10.038908 30 C 10.435778 9.905002 4.267204 11.755376 11.279613 31 C 11.788913 11.129899 5.705714 13.093363 12.493630 32 H 2.764006 3.827949 4.316423 3.978455 4.790766 33 H 4.121788 4.472363 3.626717 5.449168 5.724482 34 H 2.942640 4.214239 4.642675 4.232654 5.214967 35 H 4.577605 3.786306 4.055875 5.598593 4.952823 36 H 3.417918 2.943268 5.331430 4.193444 3.797767 37 H 4.595740 4.579254 4.296001 5.552176 5.533375 38 H 3.969430 2.874375 4.901458 5.023336 4.187867 39 H 3.352740 1.083720 6.544929 3.872408 2.150563 40 H 2.153782 3.871281 8.644072 1.082569 3.411826 41 H 3.837792 2.167775 8.870262 3.398654 1.083160 42 H 3.323670 4.700017 7.061428 3.989050 5.211885 43 H 7.551041 8.276476 2.211949 8.896387 9.535872 44 H 5.402228 4.693553 8.106473 5.875234 5.211909 45 H 9.239830 9.497018 2.735936 10.604713 10.837891 46 H 7.305316 6.537647 2.666693 8.560540 7.901778 47 H 11.245075 11.129994 4.657203 12.608270 12.507574 48 H 9.738742 8.758992 4.631821 10.965094 10.087363 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763869 8.815020 0.000000 24 C 7.894145 2.538500 9.762658 0.000000 25 C 2.088158 7.684532 5.228547 8.128384 0.000000 26 C 8.980150 3.028771 11.066725 1.400548 9.295117 27 C 8.047209 3.765218 9.704329 1.400289 7.931267 28 C 10.048224 4.410189 12.167560 2.421230 10.159250 29 C 9.221591 4.947471 10.938256 2.420435 8.924066 30 C 10.157417 5.207354 12.109941 2.792413 9.990759 31 C 11.415443 6.621861 13.386673 4.230940 11.103852 32 H 4.775934 4.234029 4.824291 5.696454 5.927200 33 H 3.249911 3.800403 6.104910 4.647169 3.886486 34 H 2.646204 4.410920 5.194184 5.927507 4.133392 35 H 6.317111 4.857267 5.723606 4.842768 6.503518 36 H 5.993542 5.800003 4.322633 6.365251 6.457588 37 H 6.880161 4.686023 5.939076 5.334295 7.534553 38 H 3.771904 5.611240 5.075615 5.596480 3.255613 39 H 4.695357 7.212732 3.374476 7.350494 4.263932 40 H 4.572096 8.505824 2.162047 9.972993 5.820634 41 H 5.659599 9.383920 2.139944 9.782478 5.328593 42 H 1.081186 6.830496 4.884113 8.231139 3.149098 43 H 7.528475 1.079716 9.783724 2.942529 8.467948 44 H 3.131976 8.537502 5.763333 8.743935 1.080287 45 H 9.133815 2.734612 11.312910 2.160692 9.671348 46 H 7.397685 4.023475 8.789960 2.144554 7.166210 47 H 10.926281 5.077214 13.163931 3.406426 11.098950 48 H 9.545915 5.889417 11.089651 3.405707 9.021234 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455809 2.456939 1.438528 32 H 6.808793 6.143347 8.076546 7.522084 8.388420 33 H 5.755093 4.909074 6.846581 6.150451 7.016421 34 H 6.962584 6.385427 8.189965 7.704207 8.516661 35 H 6.162561 4.636079 7.099715 5.817999 6.952347 36 H 7.643243 6.328604 8.696039 7.561421 8.660576 37 H 6.466066 5.532076 7.557634 6.772025 7.691254 38 H 6.936997 5.226555 7.792200 6.311422 7.520317 39 H 8.741361 6.936237 9.624960 8.014140 9.302227 40 H 11.144704 10.212333 12.378230 11.543057 12.560946 41 H 11.163362 9.420698 12.093958 10.500016 11.792777 42 H 9.247490 8.547142 10.396240 9.777116 10.636796 43 H 2.923153 4.302699 4.254191 5.302108 5.282169 44 H 9.916630 8.402573 10.679144 9.285109 10.390141 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797470 0.000000 33 H 8.340001 3.341156 0.000000 34 H 9.893858 2.573848 1.783483 0.000000 35 H 8.200724 3.061796 4.238108 4.687729 0.000000 36 H 9.943468 2.509400 4.736690 4.532737 1.778523 37 H 9.003717 2.491902 4.900993 4.835076 1.775137 38 H 8.697849 4.037875 2.548381 3.499535 3.434289 39 H 10.458421 4.277058 4.511724 4.671529 3.439433 40 H 13.925430 4.518385 6.127532 4.698701 6.488527 41 H 12.943028 5.762701 6.580691 6.223678 5.501781 42 H 11.942127 4.683701 3.643006 2.539142 6.703823 43 H 6.625251 5.171892 4.617352 5.172918 5.919778 44 H 11.414046 6.866882 4.775144 5.184956 7.118387 45 H 4.588771 6.832746 5.972502 6.974445 6.619822 46 H 4.605526 5.574607 4.396695 5.879983 3.792249 47 H 2.671225 8.955803 7.747531 9.034610 8.115534 48 H 2.672554 8.056059 6.631272 8.241894 6.046478 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946224 4.791473 0.000000 39 H 3.052556 4.605693 2.415207 0.000000 40 H 5.022530 6.229346 5.996729 4.954909 0.000000 41 H 4.444059 6.216180 4.751079 2.506493 4.295010 42 H 6.219112 6.998022 4.581587 5.354646 4.198519 43 H 6.846025 5.664855 6.588515 8.267674 9.343659 44 H 7.141376 8.294930 3.774568 4.628927 6.596026 45 H 7.947508 6.666710 7.464455 9.246988 11.185471 46 H 5.504993 4.936316 4.299062 5.911029 9.446117 47 H 9.679174 8.465161 8.829161 10.685868 13.288429 48 H 7.813000 7.194227 6.398772 7.991239 11.882567 41 42 43 44 45 41 H 0.000000 42 H 6.138584 0.000000 43 H 10.425414 7.478788 0.000000 44 H 5.536345 4.164860 9.324052 0.000000 45 H 11.601776 9.278614 2.277357 10.372184 0.000000 46 H 8.396518 7.964954 4.766842 7.606948 4.292403 47 H 13.148081 11.227652 4.714401 11.628797 2.464818 48 H 10.444461 10.192893 6.321584 9.266790 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620359 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5941330163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -0.000002 -0.000005 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000002742 -0.000001793 2 9 -0.000000092 -0.000002181 -0.000000975 3 9 0.000000055 0.000001172 -0.000001370 4 8 -0.000000248 0.000001207 0.000000281 5 7 0.000000015 -0.000001002 0.000002460 6 7 0.000000001 -0.000000130 -0.000000753 7 7 -0.000000267 -0.000000019 0.000002709 8 7 -0.000000406 -0.000001314 0.000003412 9 7 -0.000000153 0.000002672 0.000001641 10 6 0.000000123 -0.000000225 0.000000110 11 6 0.000000095 -0.000000308 -0.000001666 12 6 -0.000000176 -0.000001395 0.000000825 13 6 0.000000112 0.000000438 -0.000000901 14 6 0.000000186 0.000000996 -0.000002801 15 6 0.000000206 -0.000001142 -0.000001440 16 6 0.000000016 -0.000000863 -0.000000638 17 6 0.000000126 0.000001860 -0.000000404 18 6 -0.000000279 -0.000000910 -0.000000931 19 6 -0.000000193 -0.000000590 -0.000001391 20 6 0.000000006 0.000002057 -0.000000608 21 6 -0.000000219 -0.000001821 0.000002635 22 6 0.000000175 -0.000002916 -0.000001000 23 6 0.000000413 0.000000960 -0.000001078 24 6 0.000000016 -0.000000327 -0.000000344 25 6 -0.000000200 0.000000419 0.000004768 26 6 0.000000203 -0.000000985 -0.000000459 27 6 0.000000036 0.000001206 0.000000100 28 6 -0.000000219 -0.000000378 0.000000060 29 6 0.000000259 0.000001948 0.000000857 30 6 0.000000011 0.000001293 0.000000583 31 6 0.000000089 0.000001761 0.000001072 32 1 0.000000131 -0.000001384 -0.000002252 33 1 -0.000000076 -0.000001254 0.000001386 34 1 -0.000000194 -0.000002408 0.000000585 35 1 0.000000271 0.000001913 -0.000002295 36 1 0.000000270 0.000001395 -0.000002990 37 1 0.000000306 0.000000685 -0.000003907 38 1 0.000000060 0.000001494 0.000001579 39 1 0.000000197 0.000002693 -0.000000012 40 1 0.000000060 -0.000001517 -0.000001536 41 1 0.000000219 0.000003247 -0.000000496 42 1 -0.000000338 -0.000002850 0.000002319 43 1 -0.000000077 -0.000003499 -0.000001021 44 1 -0.000000282 0.000000920 0.000005009 45 1 -0.000000045 -0.000002260 -0.000000727 46 1 0.000000068 0.000001831 0.000000213 47 1 -0.000000058 -0.000000923 0.000000101 48 1 0.000000046 0.000003175 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000106 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.56D-10 DEPred=-5.94D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.16410837D-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= 2.99135044D-03 Quartic linear search produced a step of -0.93084. Iteration 1 RMS(Cart)= 0.00007215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 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2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 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-0.00737 0.00000 0.00000 -0.00000 0.00000 -0.00737 D29 3.13990 -0.00000 -0.00000 0.00000 0.00000 3.13990 D30 -0.90658 0.00000 0.00003 0.00001 0.00004 -0.90654 D31 1.24123 0.00000 0.00003 0.00001 0.00004 1.24127 D32 -2.99131 0.00000 0.00003 0.00002 0.00004 -2.99127 D33 -2.97253 0.00000 0.00003 0.00001 0.00004 -2.97249 D34 -0.82472 0.00000 0.00003 0.00001 0.00004 -0.82468 D35 1.22592 0.00000 0.00003 0.00001 0.00004 1.22596 D36 1.18725 0.00000 0.00002 0.00001 0.00004 1.18728 D37 -2.94813 0.00000 0.00002 0.00002 0.00004 -2.94809 D38 -0.89749 0.00000 0.00002 0.00002 0.00004 -0.89745 D39 1.29234 -0.00000 -0.00001 -0.00001 -0.00001 1.29233 D40 -0.78824 0.00000 -0.00001 -0.00001 -0.00001 -0.78826 D41 -2.89774 -0.00000 -0.00001 -0.00001 -0.00001 -2.89776 D42 -2.94358 -0.00000 -0.00001 -0.00000 -0.00001 -2.94359 D43 1.25902 -0.00000 -0.00000 -0.00001 -0.00001 1.25901 D44 -0.85048 -0.00000 -0.00001 -0.00001 -0.00001 -0.85049 D45 -0.83229 0.00000 -0.00000 -0.00001 -0.00001 -0.83230 D46 -2.91288 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0.00005 -1.27580 D65 -2.26160 0.00000 0.00003 0.00001 0.00004 -2.26156 D66 0.88286 0.00000 0.00003 0.00001 0.00005 0.88291 D67 -0.17227 0.00000 0.00003 0.00001 0.00004 -0.17223 D68 2.97219 0.00000 0.00003 0.00001 0.00005 2.97224 D69 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00895 D70 -3.14061 -0.00000 -0.00001 0.00000 -0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13638 D72 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13810 D74 0.00600 0.00000 0.00000 -0.00000 0.00000 0.00600 D75 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 -0.00000 -0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D82 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D83 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 -0.00001 0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 -0.00001 0.00001 -0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 0.00000 0.00000 0.00676 D89 -2.95248 -0.00000 -0.00000 -0.00001 -0.00002 -2.95250 D90 0.18954 0.00000 0.00000 -0.00002 -0.00002 0.18952 D91 0.19919 0.00000 -0.00000 -0.00002 -0.00002 0.19917 D92 -2.94198 0.00000 0.00000 -0.00002 -0.00002 -2.94200 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00001 -0.00000 -3.13220 D102 0.02411 0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13375 -0.00000 -0.00000 0.00001 0.00000 3.13375 D106 -0.00575 -0.00000 -0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-8.275617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742415 -1.575344 2.611091 2 9 0 -3.548982 -0.892840 1.752698 3 9 0 -6.948433 -0.977021 -1.461249 4 8 0 -0.786742 0.285404 -1.240570 5 7 0 -2.176540 2.001764 0.771923 6 7 0 1.562159 -1.048756 0.241940 7 7 0 -1.970145 2.735666 -0.340532 8 7 0 -3.793206 3.475024 0.761660 9 7 0 8.674534 0.822587 -1.718209 10 6 0 -1.503634 -0.190102 -0.129171 11 6 0 -0.871360 -1.552375 0.278005 12 6 0 -1.367093 0.826943 1.029307 13 6 0 -2.977657 -0.400931 -0.488530 14 6 0 -0.777683 -2.496320 -0.923328 15 6 0 0.491054 -1.368113 0.894992 16 6 0 -3.933635 -0.747355 0.463679 17 6 0 -3.427290 -0.257158 -1.801607 18 6 0 2.658334 -0.942799 1.073575 19 6 0 -5.271760 -0.946250 0.173294 20 6 0 -4.761848 -0.448892 -2.146688 21 6 0 -3.273777 2.445886 1.406079 22 6 0 2.401154 -1.189211 2.394507 23 6 0 -5.660492 -0.789917 -1.148756 24 6 0 3.961469 -0.574983 0.488692 25 6 0 -2.962981 3.608061 -0.300718 26 6 0 5.147281 -0.667888 1.228120 27 6 0 4.015771 -0.122114 -0.835231 28 6 0 6.361354 -0.307400 0.665636 29 6 0 5.226179 0.239294 -1.407610 30 6 0 6.402977 0.149120 -0.656859 31 6 0 7.661380 0.522273 -1.245536 32 1 0 -1.530183 -1.985208 1.038798 33 1 0 -0.318828 1.128038 1.100239 34 1 0 -1.690804 0.404720 1.980754 35 1 0 -0.106657 -2.071783 -1.670569 36 1 0 -1.762966 -2.646163 -1.370781 37 1 0 -0.385909 -3.465431 -0.607143 38 1 0 -1.007174 1.226928 -1.351406 39 1 0 -2.700836 0.003014 -2.562543 40 1 0 -5.980646 -1.210167 0.947751 41 1 0 -5.109397 -0.338266 -3.166593 42 1 0 -3.640987 1.995463 2.317802 43 1 0 3.078611 -1.157106 3.234631 44 1 0 -3.084584 4.365044 -1.061776 45 1 0 5.127609 -1.037412 2.247916 46 1 0 3.095199 -0.057286 -1.403576 47 1 0 7.278724 -0.382179 1.238613 48 1 0 5.267624 0.592358 -2.431944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429305 0.000000 3 F 8.723021 4.678976 0.000000 4 O 4.542687 4.240034 6.293557 0.000000 5 N 4.969763 3.350261 6.052370 2.987902 0.000000 6 N 2.561670 5.332022 8.679642 3.081420 4.854320 7 N 5.886839 4.476650 6.310579 2.866059 1.348617 8 N 7.035515 4.485536 5.892155 4.818862 2.187283 9 N 9.349407 12.822021 15.728373 9.488543 11.195402 10 C 3.804296 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127197 6.347192 2.385511 3.818292 12 C 3.566939 2.870816 6.372481 2.404665 1.449709 13 C 4.982553 2.364634 4.128574 2.415932 2.829041 14 C 3.956136 4.172812 6.377758 2.799770 5.006340 15 C 1.746747 4.157335 7.813500 2.987893 4.299683 16 C 5.211755 1.353032 3.584286 3.724781 3.277202 17 C 6.212565 3.612753 3.610055 2.753477 3.645567 18 C 2.536694 6.244556 9.935617 4.328083 5.668990 19 C 6.519886 2.337805 2.341775 4.861211 4.316193 20 C 7.362220 4.107718 2.351574 4.142670 4.605195 21 C 5.809660 3.367933 5.782816 4.225847 1.342880 22 C 1.716806 5.991984 10.115665 5.054795 5.811229 23 C 7.466631 3.589917 1.338452 4.991812 4.860083 24 C 3.983417 7.622705 11.090080 5.126024 6.662958 25 C 7.005447 4.981769 6.184953 4.081591 2.085482 26 C 4.705202 8.714974 12.394942 6.497370 7.808554 27 C 4.970298 8.032240 11.015287 4.836786 6.740810 28 C 6.079880 9.986951 13.495275 7.421611 8.845290 29 C 6.288642 9.395357 12.235338 6.015417 7.915612 30 C 6.759825 10.292382 13.422942 7.214661 8.892796 31 C 8.194244 11.690345 14.688126 8.451443 10.151044 32 H 2.793707 2.403845 6.051786 3.302106 4.047832 33 H 3.273712 3.865688 7.412433 2.531475 2.079010 34 H 3.199772 2.277827 6.434226 3.347909 2.061010 35 H 4.393176 4.995825 6.931971 2.490731 5.181116 36 H 4.824820 4.002514 5.448238 3.092580 5.134729 37 H 3.899048 4.710850 7.070248 3.825004 5.915945 38 H 5.158990 4.537584 6.337824 0.973316 2.544860 39 H 6.411996 4.488119 4.496154 2.343313 3.922824 40 H 6.935388 2.581013 2.606578 5.831134 4.981831 41 H 8.315991 5.190557 2.588100 4.773246 5.439604 42 H 5.661351 2.944503 5.835759 4.871656 2.129410 43 H 2.453882 6.796393 11.073633 6.086806 6.607572 44 H 7.963925 5.981829 6.605042 4.685671 3.126034 45 H 4.432966 8.691914 12.632987 6.992776 8.047717 46 H 4.894655 7.403064 10.085821 3.900445 6.063309 47 H 6.784591 10.851925 14.493278 8.464263 9.762326 48 H 7.113976 9.871656 12.354645 6.178101 8.225981 6 7 8 9 10 6 N 0.000000 7 N 5.209442 0.000000 8 N 7.029554 2.255001 0.000000 9 N 7.611175 10.902617 12.985750 0.000000 10 C 3.205323 2.970256 4.412354 10.351120 0.000000 11 C 2.485347 4.469587 5.834881 10.037401 1.556069 12 C 3.566330 2.425562 3.601387 10.410723 1.547609 13 C 4.643618 3.297761 4.153447 11.780605 1.531774 14 C 2.988001 5.397712 6.898515 10.049447 2.544864 15 C 1.294501 4.942167 6.467506 8.865514 2.532864 16 C 5.508517 4.078417 4.235209 12.891520 2.562597 17 C 5.449524 3.635245 4.542402 12.150184 2.549901 18 C 1.380016 6.078949 7.825396 6.863331 4.397173 19 C 6.835032 4.972040 4.698931 14.184699 3.855128 20 C 6.786638 4.604044 4.979344 13.503208 3.841004 21 C 6.078981 2.198654 1.320684 12.456260 3.526872 22 C 2.314559 6.480228 7.924101 7.766406 4.755475 23 C 7.359872 5.167361 5.032511 14.436669 4.321898 24 C 2.458056 6.843395 8.752831 5.388561 5.513370 25 C 6.515927 1.322264 1.354851 12.049892 4.072488 26 C 3.737742 8.043792 9.864766 4.831551 6.804792 27 C 2.835343 6.651527 8.744689 4.834893 5.564798 28 C 4.874566 8.926729 10.836560 3.508617 7.905916 29 C 4.219613 7.691398 9.824713 3.511104 6.863613 30 C 5.067175 8.769233 10.818317 2.596150 7.931458 31 C 6.471569 9.923931 11.998130 1.157623 9.260196 32 H 3.327838 4.937891 5.917112 10.937141 2.141789 33 H 3.002203 2.717928 4.206457 9.429609 2.157013 34 H 3.964573 3.301471 3.915743 11.013500 2.200143 35 H 2.736644 5.324767 7.090377 9.246024 2.805027 36 H 4.026044 5.483468 6.792504 11.004287 2.764251 37 H 3.218110 6.405817 7.851956 10.085296 3.493644 38 H 3.784041 2.055594 4.157037 9.697088 1.936054 39 H 5.210036 3.597030 4.929346 11.436068 2.718803 40 H 7.577475 5.771775 5.174025 15.033753 4.716347 41 H 7.525461 5.224039 5.630694 13.908349 4.716929 42 H 6.375672 3.225888 2.152638 13.012958 3.915692 43 H 3.356719 7.309268 8.648357 7.730728 5.766041 44 H 7.252663 2.101676 2.149233 12.298649 4.911060 45 H 4.091027 8.444779 10.107026 5.636526 7.095200 46 H 2.457834 5.881186 8.038382 5.657044 4.773994 47 H 5.840959 9.887175 11.734272 3.484615 8.890306 48 H 4.855243 7.832820 10.030330 3.488476 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899265 3.069135 0.000000 15 C 1.506916 2.879066 3.857658 2.487736 0.000000 16 C 3.171759 3.063574 1.393056 3.865579 4.488790 17 C 3.540501 3.665209 1.395353 3.578497 4.884597 18 C 3.669231 4.397501 5.873516 4.266997 2.215827 19 C 4.443182 4.373030 2.449141 4.878732 5.823129 20 C 4.715157 4.820691 2.436211 4.643506 6.139199 21 C 4.798984 2.529501 3.432434 6.006832 5.383470 22 C 3.914182 4.486462 6.153446 4.777192 2.434961 23 C 5.054975 5.078530 2.790128 5.177302 6.507897 24 C 4.935172 5.536356 7.009760 5.305177 3.583004 25 C 5.598204 3.471374 4.013415 6.513573 6.174332 26 C 6.157035 6.686638 8.308596 6.563314 4.720354 27 C 5.212388 5.775157 7.007565 5.349936 4.119443 28 C 7.349311 7.819711 9.410524 7.634266 5.969769 29 C 6.575057 7.053733 8.279947 6.615473 5.505193 30 C 7.528946 7.979761 9.398254 7.657103 6.297704 31 C 8.912519 9.315636 10.705815 8.968473 7.718095 32 H 1.095535 2.816893 2.633979 2.162736 2.118227 33 H 2.857617 1.092954 3.454172 4.176283 2.632262 34 H 2.720490 1.090097 2.898694 4.205178 3.013689 35 H 2.156733 4.156999 3.525848 1.090357 2.726630 36 H 2.170214 4.240236 2.700908 1.092451 3.442054 37 H 2.163085 4.697358 4.015269 1.092078 2.724741 38 H 3.224586 2.440763 2.697644 3.754797 3.745027 39 H 3.719534 3.919071 2.131040 3.554184 4.901296 40 H 5.164346 5.043941 3.425742 5.676791 6.473842 41 H 5.594665 5.741788 3.423487 5.334153 6.994434 42 H 4.941533 2.862909 3.749428 6.235346 5.514689 43 H 4.949762 5.344548 7.149274 5.826930 3.494838 44 H 6.458268 4.454275 4.801517 7.240117 7.034431 45 H 6.335090 6.866002 8.578379 6.859859 4.841220 46 H 4.560329 5.158763 6.151015 4.602037 3.712581 47 H 8.289512 8.732465 10.400804 8.605189 6.867504 48 H 7.044915 7.486973 8.529252 6.954250 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623007 6.765471 0.000000 19 C 1.383640 2.788754 7.981034 0.000000 20 C 2.754820 1.391721 8.103897 2.426868 0.000000 21 C 3.394160 4.197531 6.839860 4.125322 4.818325 22 C 6.637235 7.242021 1.368109 7.991647 8.513468 23 C 2.363005 2.386888 8.611910 1.386856 1.385542 24 C 7.897025 7.742109 1.474970 9.246071 9.113583 25 C 4.527264 4.172309 7.361942 5.128050 4.806495 26 C 9.113381 9.103363 2.508848 10.475999 10.470346 27 C 8.079056 7.506749 2.481874 9.378408 8.881064 28 C 10.306364 10.094918 3.779219 11.661040 11.474093 29 C 9.400925 8.676649 3.761310 10.682298 10.038951 30 C 10.435747 9.905032 4.267205 11.755359 11.279651 31 C 11.788882 11.129930 5.705714 13.093347 12.493672 32 H 2.763986 3.827933 4.316423 3.978433 4.790746 33 H 4.121788 4.472361 3.626648 5.449167 5.724480 34 H 2.942632 4.214228 4.642606 4.232644 5.214954 35 H 4.577651 3.786376 4.055874 5.598655 4.952905 36 H 3.417970 2.943286 5.331437 4.193508 3.797806 37 H 4.595754 4.579275 4.296034 5.552197 5.533403 38 H 3.969446 2.874397 4.901449 5.023356 4.187890 39 H 3.352740 1.083720 6.544970 3.872409 2.150564 40 H 2.153782 3.871282 8.644033 1.082569 3.411827 41 H 3.837792 2.167775 8.870296 3.398654 1.083160 42 H 3.323622 4.699946 7.061369 3.988986 5.211801 43 H 7.551004 8.276494 2.211950 8.896344 9.535878 44 H 5.402271 4.693565 8.106419 5.875286 5.211932 45 H 9.239793 9.497038 2.735936 10.604680 10.837909 46 H 7.305296 6.537679 2.666695 8.560536 7.901820 47 H 11.245038 11.130019 4.657203 12.608240 12.507602 48 H 9.738718 8.759026 4.631821 10.965089 10.087412 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763823 8.815004 0.000000 24 C 7.894051 2.538501 9.762662 0.000000 25 C 2.088158 7.684530 5.228570 8.128286 0.000000 26 C 8.980060 3.028770 11.066724 1.400548 9.295022 27 C 8.047086 3.765221 9.704345 1.400290 7.931133 28 C 10.048113 4.410189 12.167564 2.421230 10.159128 29 C 9.221450 4.947473 10.938277 2.420435 8.923908 30 C 10.157283 5.207355 12.109956 2.792413 9.990609 31 C 11.415297 6.621862 13.386690 4.230940 11.103684 32 H 4.775941 4.234026 4.824268 5.696455 5.927214 33 H 3.249920 3.800405 6.104908 4.647066 3.886481 34 H 2.646207 4.410888 5.194171 5.927416 4.133393 35 H 6.317099 4.857252 5.723683 4.842775 6.503514 36 H 5.993535 5.800000 4.322691 6.365264 6.457583 37 H 6.880154 4.686022 5.939103 5.334346 7.534552 38 H 3.771878 5.611265 5.075638 5.596451 3.255597 39 H 4.695300 7.212770 3.374477 7.350540 4.263910 40 H 4.572082 8.505770 2.162048 9.972956 5.820678 41 H 5.659535 9.383940 2.139944 9.782524 5.328586 42 H 1.081186 6.830483 4.884031 8.231050 3.149097 43 H 7.528478 1.079716 9.783702 2.942530 8.467960 44 H 3.131976 8.537504 5.763375 8.743837 1.080287 45 H 9.133747 2.734609 11.312902 2.160692 9.671277 46 H 7.397559 4.023479 8.789983 2.144554 7.166073 47 H 10.926174 5.077212 13.163932 3.406425 11.098832 48 H 9.545759 5.889420 11.089678 3.405707 9.021055 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755003 4.908938 6.846473 6.150308 7.016291 34 H 6.962496 6.385321 8.189865 7.704093 8.516550 35 H 6.162563 4.636098 7.099722 5.818021 6.952362 36 H 7.643257 6.328620 8.696055 7.561440 8.660595 37 H 6.466114 5.532140 7.557690 6.772095 7.691321 38 H 6.936974 5.226503 7.792164 6.311361 7.520266 39 H 8.741406 6.936287 9.625008 8.014192 9.302279 40 H 11.144660 10.212308 12.378188 11.543033 12.560913 41 H 11.163405 9.420757 12.094009 10.500083 11.792839 42 H 9.247405 8.547028 10.396136 9.776986 10.636672 43 H 2.923151 4.302702 4.254190 5.302111 5.282170 44 H 9.916533 8.402437 10.679018 9.284945 10.389984 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392595 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339864 3.341176 0.000000 34 H 9.893741 2.573877 1.783483 0.000000 35 H 8.200742 3.061796 4.238071 4.687724 0.000000 36 H 9.943488 2.509406 4.736672 4.532757 1.778523 37 H 9.003787 2.491896 4.900981 4.835084 1.775137 38 H 8.697792 4.037875 2.548365 3.499524 3.434282 39 H 10.458473 4.277045 4.511720 4.671518 3.439501 40 H 13.925399 4.518362 6.127531 4.698691 6.488585 41 H 12.943096 5.762682 6.580688 6.223664 5.501871 42 H 11.941992 4.683704 3.643024 2.539149 6.703811 43 H 6.625253 5.171888 4.617370 5.172894 5.919760 44 H 11.413869 6.866898 4.775136 5.184957 7.118386 45 H 4.588771 6.832751 5.972438 6.974373 6.619818 46 H 4.605526 5.574606 4.396552 5.879878 3.792277 47 H 2.671226 8.955807 7.747432 9.034513 8.115538 48 H 2.672554 8.056058 6.631118 8.241774 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946192 4.791465 0.000000 39 H 3.052546 4.605713 2.415225 0.000000 40 H 5.022599 6.229366 5.996747 4.954909 0.000000 41 H 4.444090 6.216212 4.751102 2.506495 4.295011 42 H 6.219107 6.998014 4.581561 5.354577 4.198464 43 H 6.846019 5.664847 6.588550 8.267715 9.343596 44 H 7.141372 8.294931 3.774558 4.628917 6.596087 45 H 7.947519 6.666747 7.464444 9.247030 11.185419 46 H 5.505009 4.936382 4.298999 5.911080 9.446102 47 H 9.679190 8.465215 8.829130 10.685915 13.288381 48 H 7.813019 7.194302 6.398698 7.991291 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138494 0.000000 43 H 10.425433 7.478788 0.000000 44 H 5.536357 4.164859 9.324067 0.000000 45 H 11.601811 9.278550 2.277350 10.372112 0.000000 46 H 8.396582 7.964837 4.766848 7.606809 4.292404 47 H 13.148130 11.227552 4.714398 11.628674 2.464817 48 H 10.444536 10.192749 6.321588 9.266601 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620367 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963056343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 -0.000004 0.000003 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 0.000006 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2539 2077. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000002738 -0.000001634 2 9 -0.000000051 -0.000002226 -0.000000899 3 9 0.000000257 0.000001211 -0.000001337 4 8 0.000000367 0.000001308 0.000000826 5 7 -0.000000076 -0.000001130 0.000002370 6 7 0.000000201 -0.000000658 -0.000001515 7 7 -0.000000354 0.000000319 0.000002797 8 7 -0.000000283 -0.000001621 0.000003806 9 7 0.000000088 0.000002579 0.000001507 10 6 -0.000000030 0.000000028 -0.000000374 11 6 0.000000036 -0.000000417 -0.000001808 12 6 -0.000000215 -0.000001550 0.000001088 13 6 0.000000279 0.000000532 -0.000000507 14 6 0.000000172 0.000001167 -0.000002775 15 6 -0.000000572 -0.000000841 -0.000001281 16 6 -0.000000099 -0.000000949 -0.000001215 17 6 0.000000064 0.000001771 -0.000000225 18 6 0.000000348 -0.000001056 -0.000000379 19 6 0.000000056 -0.000000554 -0.000001195 20 6 0.000000167 0.000002052 -0.000000582 21 6 -0.000000561 -0.000001291 0.000003112 22 6 -0.000000324 -0.000002521 -0.000001143 23 6 -0.000000031 0.000000844 -0.000001216 24 6 -0.000000044 -0.000000335 -0.000000434 25 6 -0.000000129 0.000000366 0.000004109 26 6 -0.000000150 -0.000001123 -0.000000305 27 6 0.000000132 0.000001136 0.000000381 28 6 0.000000258 -0.000000239 -0.000000179 29 6 0.000000178 0.000002036 0.000000591 30 6 -0.000000052 0.000001083 0.000000858 31 6 -0.000000081 0.000001920 0.000001178 32 1 0.000000251 -0.000001410 -0.000002158 33 1 -0.000000144 -0.000001241 0.000001438 34 1 -0.000000136 -0.000002452 0.000000502 35 1 0.000000171 0.000001877 -0.000002285 36 1 0.000000236 0.000001397 -0.000003020 37 1 0.000000303 0.000000604 -0.000003833 38 1 -0.000000150 0.000001461 0.000001300 39 1 0.000000099 0.000002687 -0.000000061 40 1 -0.000000012 -0.000001504 -0.000001635 41 1 0.000000201 0.000003224 -0.000000501 42 1 -0.000000160 -0.000003068 0.000002190 43 1 -0.000000205 -0.000003476 -0.000001081 44 1 -0.000000205 0.000000894 0.000004937 45 1 -0.000000068 -0.000002181 -0.000000812 46 1 -0.000000035 0.000001853 0.000000222 47 1 -0.000000111 -0.000000901 0.000000007 48 1 0.000000118 0.000003129 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000099 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= -2.48D-10 DEPred=-8.28D-12 R= 3.00D+01 Trust test= 3.00D+01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.86895041D-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: 0.28038 0.71962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 -0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09645 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 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0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 0.00000 0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87867 -0.00000 -0.00003 0.00000 -0.00003 -2.87870 D6 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-3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.441510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575272 2.611114 2 9 0 -3.549020 -0.892823 1.752685 3 9 0 -6.948401 -0.977034 -1.461337 4 8 0 -0.786723 0.285433 -1.240526 5 7 0 -2.176580 2.001763 0.771960 6 7 0 1.562168 -1.048762 0.241945 7 7 0 -1.970198 2.735664 -0.340497 8 7 0 -3.793261 3.475006 0.761703 9 7 0 8.674543 0.822534 -1.718254 10 6 0 -1.503634 -0.190087 -0.129144 11 6 0 -0.871356 -1.552358 0.278030 12 6 0 -1.367120 0.826950 1.029344 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777679 -2.496304 -0.923303 15 6 0 0.491061 -1.368090 0.895009 16 6 0 -3.933645 -0.747347 0.463656 17 6 0 -3.427252 -0.257162 -1.801622 18 6 0 2.658346 -0.942787 1.073576 19 6 0 -5.271763 -0.946247 0.173242 20 6 0 -4.761802 -0.448904 -2.146731 21 6 0 -3.273817 2.445876 1.406122 22 6 0 2.401167 -1.189159 2.394515 23 6 0 -5.660467 -0.789925 -1.148817 24 6 0 3.961481 -0.574993 0.488681 25 6 0 -2.963040 3.608052 -0.300678 26 6 0 5.147297 -0.667904 1.228102 27 6 0 4.015779 -0.122132 -0.835245 28 6 0 6.361369 -0.307430 0.665608 29 6 0 5.226187 0.239264 -1.407634 30 6 0 6.402987 0.149084 -0.656889 31 6 0 7.661390 0.522226 -1.245575 32 1 0 -1.530173 -1.985193 1.038826 33 1 0 -0.318860 1.128058 1.100290 34 1 0 -1.690836 0.404716 1.980784 35 1 0 -0.106671 -2.071756 -1.670555 36 1 0 -1.762966 -2.646164 -1.370742 37 1 0 -0.385885 -3.465407 -0.607123 38 1 0 -1.007181 1.226951 -1.351373 39 1 0 -2.700783 0.003007 -2.562544 40 1 0 -5.980666 -1.210161 0.947685 41 1 0 -5.109328 -0.338286 -3.166645 42 1 0 -3.641018 1.995449 2.317847 43 1 0 3.078625 -1.157031 3.234637 44 1 0 -3.084654 4.365032 -1.061737 45 1 0 5.127628 -1.037422 2.247900 46 1 0 3.095203 -0.057297 -1.403584 47 1 0 7.278743 -0.382212 1.238579 48 1 0 5.267628 0.592323 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542648 4.240034 6.293556 0.000000 5 N 4.969734 3.350230 6.052365 2.987907 0.000000 6 N 2.561670 5.332063 8.679637 3.081410 4.854364 7 N 5.886808 4.476607 6.310539 2.866059 1.348616 8 N 7.035487 4.485491 5.892154 4.818876 2.187284 9 N 9.349406 12.822066 15.728344 9.488533 11.195473 10 C 3.804279 2.866832 5.660345 1.405436 2.463544 11 C 2.836917 3.127217 6.347194 2.385509 3.818292 12 C 3.566910 2.870807 6.372483 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415932 2.829038 14 C 3.956150 4.172816 6.377732 2.799781 5.006340 15 C 1.746748 4.157372 7.813506 2.987872 4.299692 16 C 5.211782 1.353031 3.584286 3.724781 3.277183 17 C 6.212557 3.612753 3.610054 2.753477 3.645579 18 C 2.536693 6.244604 9.935619 4.328059 5.669026 19 C 6.519920 2.337806 2.341775 4.861210 4.316177 20 C 7.362222 4.107718 2.351574 4.142669 4.605203 21 C 5.809633 3.367900 5.782837 4.225861 1.342880 22 C 1.716806 5.992035 10.115681 5.054759 5.811233 23 C 7.466651 3.589917 1.338452 4.991811 4.860079 24 C 3.983416 7.622753 11.090073 5.126006 6.663011 25 C 7.005416 4.981721 6.184920 4.081601 2.085482 26 C 4.705203 8.715028 12.394940 6.497351 7.808608 27 C 4.970297 8.032280 11.015265 4.836774 6.740871 28 C 6.079881 9.987004 13.495267 7.421594 8.845352 29 C 6.288640 9.395398 12.235311 6.015408 7.915680 30 C 6.759824 10.292428 13.422922 7.214649 8.892863 31 C 8.194243 11.690390 14.688101 8.451432 10.151115 32 H 2.793713 2.403874 6.051808 3.302107 4.047824 33 H 3.273669 3.865685 7.412433 2.531469 2.079010 34 H 3.199754 2.277825 6.434238 3.347908 2.061010 35 H 4.393194 4.995821 6.931916 2.490731 5.181116 36 H 4.824829 4.002498 5.448205 3.092615 5.134732 37 H 3.899070 4.710871 7.070240 3.825007 5.915945 38 H 5.158961 4.537572 6.337802 0.973316 2.544871 39 H 6.411972 4.488120 4.496153 2.343314 3.922847 40 H 6.935435 2.581013 2.606577 5.831134 4.981807 41 H 8.315988 5.190557 2.588100 4.773246 5.439619 42 H 5.661327 2.944484 5.835809 4.871671 2.129410 43 H 2.453881 6.796445 11.073654 6.086764 6.607566 44 H 7.963893 5.981776 6.604990 4.685679 3.126034 45 H 4.432968 8.691972 12.632994 6.992754 8.047763 46 H 4.894652 7.403097 10.085794 3.900436 6.063367 47 H 6.784592 10.851981 14.493273 8.464245 9.762387 48 H 7.113974 9.871691 12.354609 6.178097 8.226051 6 7 8 9 10 6 N 0.000000 7 N 5.209485 0.000000 8 N 7.029598 2.255001 0.000000 9 N 7.611176 10.902697 12.985836 0.000000 10 C 3.205335 2.970247 4.412359 10.351133 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566374 2.425563 3.601387 10.410779 1.547609 13 C 4.643622 3.297734 4.153450 11.780603 1.531774 14 C 2.987987 5.397708 6.898516 10.049435 2.544864 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508536 4.078376 4.235186 12.891535 2.562598 17 C 5.449506 3.635230 4.542431 12.150150 2.549900 18 C 1.380016 6.078982 7.825433 6.863330 4.397177 19 C 6.835045 4.971995 4.698908 14.184703 3.855129 20 C 6.786619 4.604021 4.979371 13.503167 3.841003 21 C 6.079026 2.198654 1.320684 12.456335 3.526881 22 C 2.314560 6.480228 7.924105 7.766404 4.755467 23 C 7.359869 5.167324 5.032513 14.436647 4.321898 24 C 2.458056 6.843450 8.752889 5.388561 5.513378 25 C 6.515970 1.322263 1.354851 12.049978 4.072486 26 C 3.737741 8.043849 9.864827 4.831551 6.804800 27 C 2.835346 6.651593 8.744755 4.834892 5.564810 28 C 4.874566 8.926796 10.836631 3.508616 7.905926 29 C 4.219615 7.691472 9.824789 3.511104 6.863626 30 C 5.067176 8.769307 10.818394 2.596150 7.931469 31 C 6.471570 9.924009 11.998212 1.157623 9.260208 32 H 3.327837 4.937879 5.917106 10.937141 2.141791 33 H 3.002261 2.717937 4.206456 9.429678 2.157013 34 H 3.964618 3.301471 3.915742 11.013561 2.200144 35 H 2.736640 5.324761 7.090374 9.246021 2.805019 36 H 4.026036 5.483468 6.792507 11.004282 2.764260 37 H 3.218074 6.405812 7.851958 10.085256 3.493644 38 H 3.784057 2.055599 4.157053 9.697109 1.936053 39 H 5.210003 3.597035 4.929392 11.436017 2.718802 40 H 7.577498 5.771725 5.173985 15.033770 4.716348 41 H 7.525432 5.224023 5.630733 13.908287 4.716928 42 H 6.375715 3.225888 2.152638 13.013028 3.915705 43 H 3.356719 7.309259 8.648351 7.730725 5.766030 44 H 7.252704 2.101676 2.149233 12.298741 4.911055 45 H 4.091025 8.444828 10.107079 5.636526 7.095206 46 H 2.457838 5.881248 8.038444 5.657044 4.774006 47 H 5.840958 9.887241 11.734343 3.484614 8.890316 48 H 4.855246 7.832898 10.030409 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171769 3.063570 1.393056 3.865569 4.488810 17 C 3.540493 3.665216 1.395353 3.578468 4.884583 18 C 3.669232 4.397534 5.873519 4.266990 2.215828 19 C 4.443190 4.373028 2.449141 4.878716 5.823147 20 C 4.715151 4.820697 2.436212 4.643474 6.139190 21 C 4.798988 2.529501 3.432449 6.006835 5.383482 22 C 3.914183 4.486466 6.153448 4.777196 2.434962 23 C 5.054976 5.078533 2.790128 5.177277 6.507902 24 C 4.935173 5.536403 7.009762 5.305165 3.583005 25 C 5.598203 3.471375 4.013401 6.513572 6.174339 26 C 6.157034 6.686682 8.308600 6.563302 4.720354 27 C 5.212390 5.775210 7.007563 5.349924 4.119445 28 C 7.349311 7.819761 9.410527 7.634253 5.969769 29 C 6.575058 7.053788 8.279944 6.615460 5.505194 30 C 7.528947 7.979816 9.398253 7.657090 6.297704 31 C 8.912520 9.315691 10.705813 8.968459 7.718096 32 H 1.095536 2.816883 2.633993 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720489 1.090097 2.898702 4.205175 3.013706 35 H 2.156734 4.157005 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440772 2.697630 3.754802 3.745022 39 H 3.719519 3.919081 2.131040 3.554152 4.901270 40 H 5.164358 5.043937 3.425743 5.676780 6.473868 41 H 5.594655 5.741796 3.423487 5.334117 6.994418 42 H 4.941540 2.862908 3.749458 6.235351 5.514702 43 H 4.949763 5.344544 7.149275 5.826937 3.494838 44 H 6.458264 4.454275 4.801494 7.240113 7.034435 45 H 6.335088 6.866041 8.578385 6.859848 4.841219 46 H 4.560331 5.158814 6.151009 4.602026 3.712582 47 H 8.289511 8.732514 10.400808 8.605176 6.867505 48 H 7.044918 7.487030 8.529247 6.954238 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765452 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394155 4.197568 6.839897 4.125322 4.818363 22 C 6.637263 7.242006 1.368108 7.991677 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897047 7.742085 1.474970 9.246087 9.113559 25 C 4.527226 4.172314 7.361976 5.128006 4.806490 26 C 9.113407 9.103342 2.508848 10.476021 10.470324 27 C 8.079070 7.506719 2.481873 9.378414 8.881030 28 C 10.306388 10.094893 3.779219 11.661058 11.474066 29 C 9.400939 8.676616 3.761310 10.682301 10.038912 30 C 10.435765 9.905002 4.267204 11.755368 11.279616 31 C 11.788898 11.129898 5.705714 13.093353 12.493633 32 H 2.764012 3.827942 4.316423 3.978459 4.790760 33 H 4.121786 4.472363 3.626688 5.449166 5.724482 34 H 2.942639 4.214240 4.642647 4.232653 5.214968 35 H 4.577625 3.786316 4.055877 5.598619 4.952841 36 H 3.417949 2.943269 5.331433 4.193478 3.797779 37 H 4.595762 4.579255 4.296009 5.552202 5.533384 38 H 3.969430 2.874381 4.901451 5.023336 4.187871 39 H 3.352741 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323640 4.699997 7.061404 3.989014 5.211859 43 H 7.551033 8.276479 2.211949 8.896378 9.535872 44 H 5.402225 4.693558 8.106452 5.875229 5.211911 45 H 9.239823 9.497021 2.735936 10.604708 10.837894 46 H 7.305304 6.537646 2.666694 8.560534 7.901782 47 H 11.245064 11.129995 4.657203 12.608262 12.507577 48 H 9.738726 8.758990 4.631821 10.965085 10.087367 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763845 8.815017 0.000000 24 C 7.894105 2.538501 9.762657 0.000000 25 C 2.088158 7.684530 5.228541 8.128342 0.000000 26 C 8.980116 3.028772 11.066724 1.400548 9.295081 27 C 8.047148 3.765218 9.704329 1.400289 7.931200 28 C 10.048177 4.410189 12.167558 2.421230 10.159198 29 C 9.221520 4.947471 10.938255 2.420435 8.923985 30 C 10.157353 5.207354 12.109940 2.792413 9.990686 31 C 11.415370 6.621861 13.386671 4.230940 11.103768 32 H 4.775937 4.234028 4.824290 5.696455 5.927206 33 H 3.249915 3.800402 6.104908 4.647125 3.886485 34 H 2.646205 4.410906 5.194184 5.927469 4.133392 35 H 6.317101 4.857265 5.723631 4.842774 6.503509 36 H 5.993540 5.800002 4.322660 6.365257 6.457587 37 H 6.880158 4.686021 5.939095 5.334311 7.534551 38 H 3.771896 5.611247 5.075617 5.596463 3.255608 39 H 4.695348 7.212738 3.374476 7.350498 4.263937 40 H 4.572068 8.505815 2.162048 9.972985 5.820623 41 H 5.659582 9.383923 2.139944 9.782485 5.328593 42 H 1.081186 6.830491 4.884080 8.231101 3.149098 43 H 7.528474 1.079716 9.783719 2.942529 8.467950 44 H 3.131976 8.537502 5.763330 8.743893 1.080287 45 H 9.133796 2.734613 11.312909 2.160692 9.671328 46 H 7.397618 4.023475 8.789960 2.144554 7.166135 47 H 10.926238 5.077214 13.163929 3.406425 11.098902 48 H 9.545831 5.889417 11.089650 3.405707 9.021137 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755057 4.909008 6.846534 6.150380 7.016360 34 H 6.962550 6.385376 8.189923 7.704151 8.516610 35 H 6.162564 4.636094 7.099722 5.818016 6.952359 36 H 7.643248 6.328616 8.696046 7.561436 8.660588 37 H 6.466078 5.532103 7.557651 6.772056 7.691281 38 H 6.936985 5.226522 7.792179 6.311383 7.520286 39 H 8.741366 6.936240 9.624964 8.014142 9.302231 40 H 11.144696 10.212324 12.378220 11.543046 12.560935 41 H 11.163369 9.420707 12.093966 10.500026 11.792786 42 H 9.247458 8.547086 10.396196 9.777051 10.636737 43 H 2.923155 4.302698 4.254192 5.302107 5.282168 44 H 9.916594 8.402505 10.679091 9.285025 10.390066 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339934 3.341167 0.000000 34 H 9.893802 2.573862 1.783483 0.000000 35 H 8.200739 3.061797 4.238092 4.687726 0.000000 36 H 9.943482 2.509401 4.736686 4.532748 1.778523 37 H 9.003747 2.491902 4.900987 4.835082 1.775137 38 H 8.697812 4.037876 2.548375 3.499532 3.434278 39 H 10.458423 4.277047 4.511724 4.671530 3.439434 40 H 13.925417 4.518393 6.127529 4.698699 6.488556 41 H 12.943038 5.762694 6.580691 6.223678 5.501798 42 H 11.942060 4.683703 3.643014 2.539145 6.703814 43 H 6.625250 5.171891 4.617355 5.172905 5.919775 44 H 11.413957 6.866887 4.775142 5.184956 7.118377 45 H 4.588771 6.832748 5.972482 6.974421 6.619820 46 H 4.605526 5.574608 4.396621 5.879930 3.792271 47 H 2.671226 8.955805 7.747490 9.034570 8.115538 48 H 2.672553 8.056061 6.631193 8.241833 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791465 0.000000 39 H 3.052540 4.605684 2.415215 0.000000 40 H 5.022570 6.229378 5.996728 4.954909 0.000000 41 H 4.444064 6.216185 4.751084 2.506493 4.295010 42 H 6.219111 6.998021 4.581579 5.354632 4.198479 43 H 6.846023 5.664851 6.588525 8.267681 9.343646 44 H 7.141374 8.294927 3.774565 4.628935 6.596017 45 H 7.947509 6.666714 7.464450 9.246993 11.185463 46 H 5.505009 4.936349 4.299020 5.911031 9.446109 47 H 9.679180 8.465177 8.829144 10.685872 13.288418 48 H 7.813018 7.194265 6.398724 7.991240 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138559 0.000000 43 H 10.425417 7.478786 0.000000 44 H 5.536348 4.164859 9.324056 0.000000 45 H 11.601782 9.278597 2.277360 10.372164 0.000000 46 H 8.396528 7.964892 4.766842 7.606872 4.292403 47 H 13.148088 11.227612 4.714402 11.628748 2.464817 48 H 10.444472 10.192816 6.321582 9.266687 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957591372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000000 0.000004 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000044 -0.000003183 -0.000001632 2 9 -0.000000004 -0.000002299 -0.000001276 3 9 0.000000092 0.000001156 -0.000001367 4 8 0.000000147 0.000001467 0.000000362 5 7 -0.000000363 -0.000001169 0.000002182 6 7 0.000000005 -0.000000042 -0.000000945 7 7 0.000000161 0.000000532 0.000003400 8 7 0.000000049 -0.000000814 0.000004215 9 7 0.000000069 0.000002558 0.000001532 10 6 -0.000000021 0.000000076 -0.000000156 11 6 0.000000147 -0.000000421 -0.000001684 12 6 -0.000000153 -0.000001265 0.000000984 13 6 -0.000000070 0.000000271 -0.000000316 14 6 0.000000213 0.000000925 -0.000002779 15 6 0.000000163 -0.000000952 -0.000001421 16 6 0.000000021 -0.000000848 -0.000000832 17 6 0.000000078 0.000001794 -0.000000467 18 6 0.000000012 -0.000001211 -0.000000909 19 6 0.000000109 -0.000000582 -0.000001260 20 6 0.000000119 0.000002119 -0.000000670 21 6 -0.000000343 -0.000002010 0.000002687 22 6 -0.000000067 -0.000002422 -0.000001095 23 6 0.000000134 0.000000896 -0.000001036 24 6 0.000000015 -0.000000288 -0.000000281 25 6 -0.000000653 -0.000000376 0.000003724 26 6 -0.000000051 -0.000001087 -0.000000356 27 6 0.000000009 0.000001228 0.000000216 28 6 -0.000000055 -0.000000319 0.000000203 29 6 0.000000020 0.000001975 0.000000665 30 6 0.000000041 0.000001203 0.000000598 31 6 -0.000000006 0.000001960 0.000001134 32 1 0.000000016 -0.000001300 -0.000002224 33 1 -0.000000157 -0.000001299 0.000001386 34 1 -0.000000130 -0.000002422 0.000000471 35 1 0.000000223 0.000001877 -0.000002228 36 1 0.000000236 0.000001426 -0.000002990 37 1 0.000000261 0.000000662 -0.000003865 38 1 -0.000000017 0.000001454 0.000001501 39 1 0.000000126 0.000002721 -0.000000018 40 1 0.000000037 -0.000001527 -0.000001589 41 1 0.000000180 0.000003249 -0.000000558 42 1 -0.000000285 -0.000002923 0.000002182 43 1 -0.000000090 -0.000003519 -0.000001022 44 1 -0.000000239 0.000001012 0.000004950 45 1 -0.000000057 -0.000002243 -0.000000811 46 1 0.000000083 0.000001773 0.000000220 47 1 -0.000000033 -0.000000936 0.000000092 48 1 0.000000073 0.000003121 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004950 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000059 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= -2.50D-11 DEPred=-8.44D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.40615994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80624 0.19376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 0.00000 -0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 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-3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 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 0.000009 0.000004 NO Predicted change in Energy=-1.159663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575289 2.611109 2 9 0 -3.549011 -0.892832 1.752685 3 9 0 -6.948407 -0.977031 -1.461320 4 8 0 -0.786725 0.285429 -1.240534 5 7 0 -2.176573 2.001762 0.771953 6 7 0 1.562166 -1.048761 0.241944 7 7 0 -1.970189 2.735663 -0.340505 8 7 0 -3.793246 3.475014 0.761698 9 7 0 8.674541 0.822544 -1.718245 10 6 0 -1.503634 -0.190089 -0.129150 11 6 0 -0.871357 -1.552361 0.278025 12 6 0 -1.367116 0.826948 1.029337 13 6 0 -2.977649 -0.400925 -0.488534 14 6 0 -0.777681 -2.496307 -0.923308 15 6 0 0.491059 -1.368094 0.895005 16 6 0 -3.933642 -0.747351 0.463659 17 6 0 -3.427260 -0.257159 -1.801619 18 6 0 2.658344 -0.942790 1.073575 19 6 0 -5.271762 -0.946251 0.173251 20 6 0 -4.761811 -0.448899 -2.146723 21 6 0 -3.273807 2.445881 1.406117 22 6 0 2.401164 -1.189169 2.394513 23 6 0 -5.660471 -0.789923 -1.148806 24 6 0 3.961479 -0.574991 0.488683 25 6 0 -2.963030 3.608051 -0.300688 26 6 0 5.147293 -0.667898 1.228106 27 6 0 4.015777 -0.122132 -0.835243 28 6 0 6.361366 -0.307421 0.665614 29 6 0 5.226185 0.239267 -1.407630 30 6 0 6.402985 0.149091 -0.656883 31 6 0 7.661388 0.522235 -1.245567 32 1 0 -1.530175 -1.985196 1.038820 33 1 0 -0.318855 1.128054 1.100282 34 1 0 -1.690831 0.404716 1.980778 35 1 0 -0.106670 -2.071762 -1.670559 36 1 0 -1.762967 -2.646165 -1.370748 37 1 0 -0.385889 -3.465412 -0.607127 38 1 0 -1.007179 1.226948 -1.351378 39 1 0 -2.700794 0.003013 -2.562544 40 1 0 -5.980661 -1.210167 0.947697 41 1 0 -5.109343 -0.338278 -3.166635 42 1 0 -3.641008 1.995457 2.317843 43 1 0 3.078621 -1.157046 3.234636 44 1 0 -3.084642 4.365032 -1.061747 45 1 0 5.127623 -1.037415 2.247905 46 1 0 3.095203 -0.057301 -1.403584 47 1 0 7.278738 -0.382200 1.238587 48 1 0 5.267627 0.592325 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542655 4.240034 6.293559 0.000000 5 N 4.969742 3.350239 6.052365 2.987905 0.000000 6 N 2.561670 5.332053 8.679638 3.081411 4.854356 7 N 5.886815 4.476617 6.310545 2.866057 1.348617 8 N 7.035494 4.485508 5.892160 4.818875 2.187283 9 N 9.349407 12.822056 15.728350 9.488533 11.195460 10 C 3.804283 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127209 6.347194 2.385509 3.818291 12 C 3.566918 2.870809 6.372482 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415934 2.829038 14 C 3.956146 4.172810 6.377736 2.799781 5.006340 15 C 1.746747 4.157362 7.813505 2.987875 4.299691 16 C 5.211776 1.353031 3.584286 3.724782 3.277188 17 C 6.212560 3.612753 3.610055 2.753479 3.645575 18 C 2.536693 6.244593 9.935619 4.328062 5.669020 19 C 6.519913 2.337806 2.341775 4.861211 4.316181 20 C 7.362223 4.107718 2.351574 4.142672 4.605200 21 C 5.809641 3.367915 5.782837 4.225859 1.342880 22 C 1.716806 5.992023 10.115677 5.054764 5.811232 23 C 7.466647 3.589917 1.338452 4.991814 4.860079 24 C 3.983416 7.622741 11.090075 5.126008 6.663001 25 C 7.005424 4.981733 6.184923 4.081596 2.085482 26 C 4.705203 8.715015 12.394940 6.497352 7.808596 27 C 4.970297 8.032271 11.015270 4.836775 6.740861 28 C 6.079881 9.986991 13.495269 7.421595 8.845339 29 C 6.288640 9.395388 12.235316 6.015409 7.915668 30 C 6.759824 10.292417 13.422926 7.214649 8.892850 31 C 8.194243 11.690380 14.688106 8.451432 10.151101 32 H 2.793711 2.403863 6.051804 3.302107 4.047824 33 H 3.273679 3.865685 7.412432 2.531469 2.079010 34 H 3.199760 2.277825 6.434234 3.347908 2.061010 35 H 4.393191 4.995817 6.931924 2.490732 5.181116 36 H 4.824826 4.002495 5.448210 3.092612 5.134731 37 H 3.899063 4.710862 7.070242 3.825008 5.915945 38 H 5.158967 4.537575 6.337808 0.973316 2.544868 39 H 6.411979 4.488120 4.496153 2.343317 3.922841 40 H 6.935425 2.581013 2.606578 5.831135 4.981813 41 H 8.315990 5.190557 2.588100 4.773248 5.439614 42 H 5.661334 2.944500 5.835807 4.871670 2.129410 43 H 2.453881 6.796433 11.073649 6.086771 6.607567 44 H 7.963901 5.981789 6.604996 4.685674 3.126034 45 H 4.432968 8.691958 12.632993 6.992756 8.047752 46 H 4.894652 7.403089 10.085799 3.900438 6.063359 47 H 6.784592 10.851968 14.493274 8.464246 9.762373 48 H 7.113974 9.871683 12.354616 6.178097 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902682 12.985817 0.000000 10 C 3.205333 2.970247 4.412359 10.351130 0.000000 11 C 2.485347 4.469581 5.834885 10.037402 1.556069 12 C 3.566366 2.425563 3.601387 10.410769 1.547609 13 C 4.643621 3.297737 4.153454 11.780603 1.531774 14 C 2.987991 5.397707 6.898518 10.049438 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508531 4.078384 4.235198 12.891531 2.562597 17 C 5.449510 3.635230 4.542428 12.150157 2.549900 18 C 1.380016 6.078976 7.825425 6.863330 4.397176 19 C 6.835042 4.972003 4.698921 14.184702 3.855128 20 C 6.786624 4.604022 4.979370 13.503175 3.841003 21 C 6.079018 2.198654 1.320684 12.456319 3.526882 22 C 2.314560 6.480228 7.924103 7.766404 4.755468 23 C 7.359870 5.167329 5.032518 14.436651 4.321898 24 C 2.458056 6.843439 8.752876 5.388561 5.513377 25 C 6.515961 1.322263 1.354851 12.049962 4.072485 26 C 3.737741 8.043837 9.864811 4.831551 6.804798 27 C 2.835345 6.651582 8.744743 4.834893 5.564808 28 C 4.874566 8.926781 10.836613 3.508616 7.905924 29 C 4.219614 7.691459 9.824774 3.511104 6.863623 30 C 5.067175 8.769292 10.818377 2.596150 7.931467 31 C 6.471570 9.923994 11.998194 1.157623 9.260206 32 H 3.327837 4.937880 5.917109 10.937141 2.141790 33 H 3.002250 2.717936 4.206454 9.429666 2.157013 34 H 3.964610 3.301471 3.915742 11.013551 2.200144 35 H 2.736643 5.324761 7.090376 9.246024 2.805021 36 H 4.026039 5.483467 6.792510 11.004285 2.764259 37 H 3.218081 6.405811 7.851960 10.085264 3.493645 38 H 3.784053 2.055595 4.157050 9.697105 1.936053 39 H 5.210011 3.597029 4.929384 11.436028 2.718803 40 H 7.577492 5.771735 5.174002 15.033766 4.716347 41 H 7.525439 5.224022 5.630728 13.908300 4.716928 42 H 6.375707 3.225888 2.152638 13.013012 3.915706 43 H 3.356719 7.309261 8.648350 7.730726 5.766031 44 H 7.252695 2.101676 2.149233 12.298724 4.911054 45 H 4.091026 8.444816 10.107064 5.636525 7.095204 46 H 2.457836 5.881240 8.038435 5.657045 4.774004 47 H 5.840958 9.887227 11.734324 3.484613 8.890313 48 H 4.855244 7.832885 10.030395 3.488476 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865568 4.488805 17 C 3.540496 3.665214 1.395353 3.578476 4.884587 18 C 3.669232 4.397528 5.873518 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878717 5.823142 20 C 4.715153 4.820695 2.436212 4.643482 6.139192 21 C 4.798989 2.529501 3.432450 6.006837 5.383481 22 C 3.914182 4.486465 6.153448 4.777196 2.434962 23 C 5.054976 5.078531 2.790128 5.177281 6.507901 24 C 4.935173 5.536395 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013401 6.513570 6.174337 26 C 6.157035 6.686674 8.308599 6.563306 4.720354 27 C 5.212389 5.775202 7.007564 5.349926 4.119444 28 C 7.349311 7.819752 9.410526 7.634257 5.969769 29 C 6.575058 7.053779 8.279945 6.615463 5.505194 30 C 7.528947 7.979806 9.398253 7.657094 6.297704 31 C 8.912520 9.315681 10.705813 8.968463 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720489 1.090097 2.898700 4.205175 3.013703 35 H 2.156734 4.157004 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440770 2.697633 3.754803 3.745023 39 H 3.719524 3.919079 2.131040 3.554162 4.901277 40 H 5.164354 5.043937 3.425743 5.676779 6.473862 41 H 5.594658 5.741794 3.423487 5.334126 6.994422 42 H 4.941542 2.862908 3.749459 6.235354 5.514701 43 H 4.949763 5.344544 7.149274 5.826936 3.494838 44 H 6.458263 4.454275 4.801496 7.240111 7.034434 45 H 6.335090 6.866032 8.578383 6.859852 4.841220 46 H 4.560330 5.158807 6.151011 4.602027 3.712581 47 H 8.289512 8.732504 10.400807 8.605180 6.867505 48 H 7.044917 7.487022 8.529247 6.954240 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765457 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394163 4.197564 6.839889 4.125329 4.818359 22 C 6.637256 7.242009 1.368108 7.991671 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742091 1.474970 9.246084 9.113565 25 C 4.527233 4.172308 7.361970 5.128014 4.806486 26 C 9.113401 9.103346 2.508848 10.476016 10.470329 27 C 8.079067 7.506725 2.481873 9.378412 8.881037 28 C 10.306382 10.094898 3.779219 11.661054 11.474072 29 C 9.400935 8.676623 3.761310 10.682300 10.038920 30 C 10.435760 9.905008 4.267204 11.755365 11.279623 31 C 11.788894 11.129904 5.705714 13.093351 12.493641 32 H 2.764005 3.827942 4.316423 3.978453 4.790759 33 H 4.121786 4.472363 3.626682 5.449166 5.724481 34 H 2.942636 4.214237 4.642641 4.232650 5.214964 35 H 4.577627 3.786328 4.055879 5.598623 4.952853 36 H 3.417949 2.943276 5.331434 4.193481 3.797786 37 H 4.595758 4.579262 4.296013 5.552199 5.533390 38 H 3.969434 2.874384 4.901450 5.023341 4.187876 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323646 4.699993 7.061397 3.989019 5.211854 43 H 7.551026 8.276482 2.211950 8.896370 9.535873 44 H 5.402233 4.693553 8.106446 5.875239 5.211909 45 H 9.239816 9.497025 2.735936 10.604702 10.837898 46 H 7.305302 6.537653 2.666694 8.560534 7.901790 47 H 11.245058 11.130000 4.657203 12.608257 12.507582 48 H 9.738724 8.758997 4.631821 10.965085 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763846 8.815014 0.000000 24 C 7.894094 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228544 8.128331 0.000000 26 C 8.980102 3.028771 11.066724 1.400548 9.295068 27 C 8.047137 3.765219 9.704332 1.400289 7.931189 28 C 10.048162 4.410189 12.167559 2.421230 10.159183 29 C 9.221507 4.947471 10.938259 2.420435 8.923972 30 C 10.157338 5.207354 12.109943 2.792413 9.990671 31 C 11.415355 6.621861 13.386674 4.230940 11.103752 32 H 4.775940 4.234027 4.824286 5.696455 5.927205 33 H 3.249915 3.800402 6.104908 4.647114 3.886485 34 H 2.646206 4.410903 5.194180 5.927460 4.133393 35 H 6.317103 4.857264 5.723639 4.842777 6.503508 36 H 5.993542 5.800002 4.322665 6.365260 6.457585 37 H 6.880160 4.686020 5.939097 5.334317 7.534550 38 H 3.771893 5.611249 5.075622 5.596460 3.255604 39 H 4.695340 7.212745 3.374477 7.350508 4.263926 40 H 4.572078 8.505804 2.162048 9.972978 5.820635 41 H 5.659575 9.383927 2.139944 9.782494 5.328586 42 H 1.081186 6.830488 4.884079 8.231090 3.149098 43 H 7.528473 1.079716 9.783715 2.942530 8.467952 44 H 3.131976 8.537503 5.763335 8.743883 1.080287 45 H 9.133783 2.734612 11.312908 2.160692 9.671316 46 H 7.397610 4.023476 8.789965 2.144554 7.166127 47 H 10.926222 5.077214 13.163929 3.406425 11.098887 48 H 9.545819 5.889417 11.089655 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755046 4.908997 6.846522 6.150369 7.016347 34 H 6.962540 6.385368 8.189913 7.704142 8.516600 35 H 6.162567 4.636096 7.099725 5.818018 6.952362 36 H 7.643251 6.328618 8.696050 7.561438 8.660591 37 H 6.466086 5.532109 7.557660 6.772063 7.691289 38 H 6.936981 5.226519 7.792175 6.311379 7.520281 39 H 8.741375 6.936250 9.624974 8.014153 9.302241 40 H 11.144687 10.212320 12.378212 11.543043 12.560930 41 H 11.163377 9.420718 12.093975 10.500038 11.792797 42 H 9.247444 8.547075 10.396181 9.777038 10.636722 43 H 2.923154 4.302699 4.254191 5.302109 5.282169 44 H 9.916581 8.402494 10.679075 9.285011 10.390050 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339922 3.341167 0.000000 34 H 9.893792 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238089 4.687726 0.000000 36 H 9.943485 2.509401 4.736684 4.532748 1.778523 37 H 9.003755 2.491901 4.900986 4.835081 1.775137 38 H 8.697808 4.037876 2.548373 3.499530 3.434280 39 H 10.458434 4.277049 4.511723 4.671528 3.439449 40 H 13.925413 4.518384 6.127529 4.698696 6.488557 41 H 12.943050 5.762693 6.580690 6.223674 5.501812 42 H 11.942044 4.683707 3.643013 2.539146 6.703817 43 H 6.625251 5.171890 4.617358 5.172904 5.919774 44 H 11.413940 6.866887 4.775141 5.184956 7.118376 45 H 4.588771 6.832749 5.972472 6.974412 6.619824 46 H 4.605526 5.574607 4.396613 5.879923 3.792272 47 H 2.671226 8.955806 7.747478 9.034559 8.115542 48 H 2.672554 8.056059 6.631181 8.241824 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052547 4.605694 2.415218 0.000000 40 H 5.022571 6.229372 5.996732 4.954909 0.000000 41 H 4.444073 6.216194 4.751088 2.506493 4.295010 42 H 6.219115 6.998023 4.581576 5.354625 4.198488 43 H 6.846022 5.664850 6.588529 8.267689 9.343635 44 H 7.141372 8.294926 3.774561 4.628924 6.596031 45 H 7.947513 6.666723 7.464447 9.247002 11.185453 46 H 5.505008 4.936352 4.299018 5.911042 9.446107 47 H 9.679184 8.465186 8.829139 10.685882 13.288409 48 H 7.813019 7.194270 6.398720 7.991251 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138552 0.000000 43 H 10.425421 7.478784 0.000000 44 H 5.536342 4.164859 9.324058 0.000000 45 H 11.601789 9.278583 2.277358 10.372152 0.000000 46 H 8.396539 7.964884 4.766843 7.606863 4.292403 47 H 13.148097 11.227596 4.714401 11.628732 2.464817 48 H 10.444485 10.192804 6.321584 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957911117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000101 -0.000002770 -0.000001581 2 9 -0.000000088 -0.000002256 -0.000001063 3 9 0.000000160 0.000001159 -0.000001381 4 8 -0.000000005 0.000001261 0.000000409 5 7 -0.000000075 -0.000000934 0.000002438 6 7 0.000000047 -0.000000266 -0.000000976 7 7 -0.000000544 -0.000000070 0.000002983 8 7 -0.000000652 -0.000001457 0.000003625 9 7 0.000000042 0.000002572 0.000001509 10 6 0.000000028 0.000000031 -0.000000188 11 6 0.000000078 -0.000000471 -0.000001698 12 6 -0.000000119 -0.000001231 0.000001051 13 6 0.000000087 0.000000324 -0.000000590 14 6 0.000000210 0.000001007 -0.000002786 15 6 0.000000077 -0.000001091 -0.000001489 16 6 0.000000035 -0.000000821 -0.000000955 17 6 0.000000145 0.000001792 -0.000000300 18 6 -0.000000039 -0.000000949 -0.000000837 19 6 0.000000084 -0.000000582 -0.000001200 20 6 0.000000167 0.000002094 -0.000000649 21 6 -0.000000121 -0.000001821 0.000002794 22 6 -0.000000017 -0.000002707 -0.000001124 23 6 0.000000065 0.000000887 -0.000001105 24 6 0.000000006 -0.000000282 -0.000000311 25 6 0.000000194 0.000000579 0.000004396 26 6 0.000000005 -0.000001080 -0.000000349 27 6 0.000000080 0.000001267 0.000000150 28 6 0.000000021 -0.000000297 -0.000000006 29 6 0.000000136 0.000001948 0.000000742 30 6 0.000000079 0.000001200 0.000000595 31 6 -0.000000187 0.000001871 0.000001262 32 1 0.000000096 -0.000001310 -0.000002251 33 1 -0.000000154 -0.000001321 0.000001416 34 1 -0.000000141 -0.000002387 0.000000478 35 1 0.000000220 0.000001882 -0.000002252 36 1 0.000000252 0.000001430 -0.000002993 37 1 0.000000271 0.000000650 -0.000003865 38 1 -0.000000053 0.000001440 0.000001456 39 1 0.000000142 0.000002721 -0.000000017 40 1 0.000000011 -0.000001524 -0.000001586 41 1 0.000000184 0.000003230 -0.000000547 42 1 -0.000000266 -0.000002933 0.000002217 43 1 -0.000000077 -0.000003520 -0.000001021 44 1 -0.000000277 0.000000977 0.000004936 45 1 -0.000000070 -0.000002249 -0.000000775 46 1 0.000000078 0.000001812 0.000000244 47 1 -0.000000078 -0.000000934 0.000000076 48 1 0.000000067 0.000003132 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000054 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= 2.14D-11 DEPred=-1.16D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.02581452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32431 0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02913 0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00001 0.00001 0.01535 D10 -1.02243 -0.00000 0.00000 0.00000 0.00000 -1.02243 D11 1.05204 0.00000 0.00000 0.00000 0.00000 1.05204 D12 3.12375 -0.00000 0.00000 -0.00000 -0.00000 3.12375 D13 1.96213 -0.00000 0.00000 -0.00001 -0.00001 1.96212 D14 -2.24658 -0.00000 0.00000 -0.00001 -0.00001 -2.24659 D15 -0.17487 -0.00000 0.00000 -0.00001 -0.00001 -0.17488 D16 -0.02136 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D18 -3.01892 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12768 -0.00000 0.00000 0.00000 0.00000 0.12768 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00420 D21 3.13471 0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 -0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24125 0.00000 0.00000 -0.00001 -0.00001 1.24124 D32 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00001 -0.00001 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18726 -0.00000 0.00000 -0.00001 -0.00001 1.18725 D37 -2.94811 -0.00000 0.00000 -0.00001 -0.00001 -2.94812 D38 -0.89747 -0.00000 0.00000 -0.00001 -0.00001 -0.89748 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 -0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89774 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 -0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85048 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 -0.00000 0.00000 0.00001 0.00001 -3.03430 D49 0.11120 -0.00000 0.00000 0.00001 0.00001 0.11121 D50 1.19180 0.00000 0.00000 0.00001 0.00001 1.19180 D51 -1.94588 0.00000 0.00000 0.00001 0.00001 -1.94587 D52 -0.92687 0.00000 0.00000 0.00001 0.00001 -0.92686 D53 2.21864 0.00000 0.00000 0.00001 0.00001 2.21865 D54 1.11030 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 -0.00001 -0.00001 1.86288 D64 -1.27583 -0.00000 0.00000 -0.00001 -0.00001 -1.27584 D65 -2.26158 -0.00000 0.00000 -0.00001 -0.00001 -2.26159 D66 0.88288 -0.00000 0.00000 -0.00001 -0.00001 0.88287 D67 -0.17225 -0.00000 0.00000 -0.00001 -0.00001 -0.17226 D68 2.97221 -0.00000 0.00000 -0.00001 -0.00001 2.97220 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13639 0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D74 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 0.00000 0.00000 -0.00262 D79 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00002 0.00002 -2.95247 D90 0.18954 0.00000 0.00000 0.00002 0.00002 0.18956 D91 0.19918 0.00000 0.00000 0.00002 0.00002 0.19920 D92 -2.94198 0.00000 0.00000 0.00002 0.00002 -2.94196 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-1.335484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575257 2.611120 2 9 0 -3.549027 -0.892819 1.752683 3 9 0 -6.948393 -0.977044 -1.461353 4 8 0 -0.786720 0.285440 -1.240518 5 7 0 -2.176588 2.001765 0.771967 6 7 0 1.562170 -1.048760 0.241947 7 7 0 -1.970204 2.735670 -0.340488 8 7 0 -3.793276 3.475001 0.761705 9 7 0 8.674546 0.822518 -1.718265 10 6 0 -1.503633 -0.190082 -0.129139 11 6 0 -0.871354 -1.552352 0.278036 12 6 0 -1.367126 0.826954 1.029351 13 6 0 -2.977646 -0.400922 -0.488534 14 6 0 -0.777679 -2.496300 -0.923295 15 6 0 0.491063 -1.368083 0.895013 16 6 0 -3.933647 -0.747346 0.463652 17 6 0 -3.427245 -0.257165 -1.801624 18 6 0 2.658348 -0.942783 1.073576 19 6 0 -5.271763 -0.946250 0.173233 20 6 0 -4.761792 -0.448910 -2.146739 21 6 0 -3.273831 2.445871 1.406124 22 6 0 2.401170 -1.189147 2.394517 23 6 0 -5.660461 -0.789931 -1.148829 24 6 0 3.961484 -0.574992 0.488679 25 6 0 -2.963050 3.608053 -0.300672 26 6 0 5.147301 -0.667915 1.228095 27 6 0 4.015779 -0.122125 -0.835244 28 6 0 6.361374 -0.307444 0.665599 29 6 0 5.226187 0.239267 -1.407636 30 6 0 6.402990 0.149076 -0.656896 31 6 0 7.661392 0.522214 -1.245583 32 1 0 -1.530172 -1.985187 1.038833 33 1 0 -0.318866 1.128065 1.100300 34 1 0 -1.690842 0.404718 1.980790 35 1 0 -0.106672 -2.071754 -1.670549 36 1 0 -1.762967 -2.646162 -1.370732 37 1 0 -0.385884 -3.465403 -0.607114 38 1 0 -1.007181 1.226957 -1.351366 39 1 0 -2.700773 0.003005 -2.562544 40 1 0 -5.980669 -1.210163 0.947673 41 1 0 -5.109314 -0.338296 -3.166655 42 1 0 -3.641034 1.995440 2.317846 43 1 0 3.078629 -1.157016 3.234638 44 1 0 -3.084663 4.365035 -1.061729 45 1 0 5.127633 -1.037441 2.247891 46 1 0 3.095202 -0.057282 -1.403580 47 1 0 7.278749 -0.382236 1.238566 48 1 0 5.267627 0.592332 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429359 0.000000 3 F 8.723052 4.678975 0.000000 4 O 4.542643 4.240034 6.293557 0.000000 5 N 4.969731 3.350226 6.052367 2.987909 0.000000 6 N 2.561670 5.332070 8.679634 3.081408 4.854372 7 N 5.886803 4.476603 6.310542 2.866062 1.348616 8 N 7.035485 4.485482 5.892152 4.818877 2.187283 9 N 9.349405 12.822074 15.728339 9.488532 11.195489 10 C 3.804277 2.866833 5.660346 1.405436 2.463544 11 C 2.836917 3.127219 6.347193 2.385509 3.818292 12 C 3.566907 2.870806 6.372485 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829039 14 C 3.956152 4.172814 6.377723 2.799784 5.006341 15 C 1.746748 4.157379 7.813506 2.987869 4.299695 16 C 5.211787 1.353031 3.584286 3.724781 3.277182 17 C 6.212556 3.612753 3.610054 2.753477 3.645583 18 C 2.536693 6.244613 9.935619 4.328055 5.669033 19 C 6.519926 2.337805 2.341775 4.861210 4.316176 20 C 7.362223 4.107718 2.351574 4.142670 4.605208 21 C 5.809632 3.367891 5.782835 4.225861 1.342881 22 C 1.716806 5.992045 10.115683 5.054753 5.811235 23 C 7.466655 3.589917 1.338451 4.991812 4.860081 24 C 3.983416 7.622762 11.090071 5.126003 6.663021 25 C 7.005412 4.981715 6.184921 4.081602 2.085482 26 C 4.705203 8.715039 12.394939 6.497349 7.808623 27 C 4.970296 8.032287 11.015261 4.836771 6.740878 28 C 6.079881 9.987014 13.495265 7.421592 8.845369 29 C 6.288640 9.395404 12.235305 6.015406 7.915690 30 C 6.759823 10.292437 13.422918 7.214647 8.892877 31 C 8.194242 11.690398 14.688096 8.451431 10.151130 32 H 2.793714 2.403877 6.051811 3.302107 4.047821 33 H 3.273663 3.865684 7.412434 2.531468 2.079010 34 H 3.199753 2.277826 6.434241 3.347908 2.061009 35 H 4.393196 4.995819 6.931904 2.490734 5.181119 36 H 4.824830 4.002492 5.448194 3.092621 5.134731 37 H 3.899073 4.710871 7.070232 3.825009 5.915945 38 H 5.158956 4.537571 6.337800 0.973316 2.544874 39 H 6.411969 4.488120 4.496153 2.343315 3.922853 40 H 6.935444 2.581013 2.606577 5.831134 4.981806 41 H 8.315987 5.190557 2.588100 4.773246 5.439624 42 H 5.661327 2.944472 5.835806 4.871670 2.129409 43 H 2.453881 6.796456 11.073658 6.086758 6.607567 44 H 7.963888 5.981771 6.604991 4.685681 3.126034 45 H 4.432968 8.691984 12.632994 6.992752 8.047780 46 H 4.894651 7.403101 10.085787 3.900431 6.063369 47 H 6.784592 10.851993 14.493272 8.464245 9.762406 48 H 7.113973 9.871696 12.354602 6.178095 8.226059 6 7 8 9 10 6 N 0.000000 7 N 5.209491 0.000000 8 N 7.029605 2.255001 0.000000 9 N 7.611176 10.902711 12.985857 0.000000 10 C 3.205336 2.970249 4.412357 10.351135 0.000000 11 C 2.485347 4.469583 5.834881 10.037402 1.556069 12 C 3.566382 2.425563 3.601387 10.410791 1.547610 13 C 4.643621 3.297736 4.153447 11.780603 1.531774 14 C 2.987985 5.397711 6.898513 10.049432 2.544865 15 C 1.294501 4.942174 6.467518 8.865514 2.532862 16 C 5.508539 4.078375 4.235180 12.891538 2.562598 17 C 5.449501 3.635236 4.542432 12.150144 2.549899 18 C 1.380016 6.078987 7.825441 6.863329 4.397178 19 C 6.835046 4.971994 4.698902 14.184704 3.855129 20 C 6.786615 4.604026 4.979372 13.503159 3.841003 21 C 6.079034 2.198654 1.320684 12.456355 3.526880 22 C 2.314560 6.480228 7.924109 7.766403 4.755466 23 C 7.359867 5.167327 5.032510 14.436643 4.321898 24 C 2.458056 6.843458 8.752901 5.388561 5.513380 25 C 6.515976 1.322263 1.354852 12.049996 4.072486 26 C 3.737740 8.043863 9.864846 4.831550 6.804803 27 C 2.835347 6.651599 8.744764 4.834892 5.564811 28 C 4.874565 8.926810 10.836652 3.508616 7.905929 29 C 4.219616 7.691481 9.824801 3.511103 6.863627 30 C 5.067176 8.769319 10.818412 2.596150 7.931472 31 C 6.471570 9.924023 11.998232 1.157623 9.260211 32 H 3.327837 4.937878 5.917101 10.937141 2.141791 33 H 3.002271 2.717937 4.206457 9.429694 2.157013 34 H 3.964625 3.301471 3.915742 11.013574 2.200144 35 H 2.736639 5.324766 7.090373 9.246019 2.805020 36 H 4.026035 5.483471 6.792501 11.004280 2.764261 37 H 3.218071 6.405815 7.851954 10.085252 3.493645 38 H 3.784058 2.055602 4.157053 9.697114 1.936053 39 H 5.209996 3.597043 4.929397 11.436008 2.718802 40 H 7.577501 5.771723 5.173977 15.033773 4.716348 41 H 7.525425 5.224031 5.630737 13.908275 4.716928 42 H 6.375722 3.225888 2.152639 13.013049 3.915702 43 H 3.356720 7.309257 8.648355 7.730723 5.766029 44 H 7.252710 2.101675 2.149234 12.298759 4.911056 45 H 4.091023 8.444842 10.107101 5.636526 7.095209 46 H 2.457840 5.881249 8.038446 5.657044 4.774005 47 H 5.840957 9.887259 11.734369 3.484613 8.890320 48 H 4.855247 7.832904 10.030419 3.488474 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899268 3.069117 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171770 3.063571 1.393056 3.865565 4.488813 17 C 3.540491 3.665218 1.395353 3.578462 4.884581 18 C 3.669232 4.397541 5.873519 4.266989 2.215828 19 C 4.443190 4.373029 2.449141 4.878710 5.823149 20 C 4.715149 4.820699 2.436212 4.643466 6.139188 21 C 4.798986 2.529501 3.432446 6.006832 5.383484 22 C 3.914183 4.486468 6.153449 4.777197 2.434962 23 C 5.054975 5.078534 2.790128 5.177269 6.507902 24 C 4.935173 5.536412 7.009762 5.305164 3.583005 25 C 5.598203 3.471375 4.013400 6.513573 6.174341 26 C 6.157033 6.686695 8.308602 6.563297 4.720353 27 C 5.212391 5.775217 7.007562 5.349926 4.119445 28 C 7.349310 7.819775 9.410528 7.634249 5.969769 29 C 6.575059 7.053797 8.279943 6.615461 5.505195 30 C 7.528947 7.979827 9.398253 7.657088 6.297704 31 C 8.912519 9.315703 10.705813 8.968457 7.718096 32 H 1.095536 2.816880 2.633995 2.162737 2.118228 33 H 2.857621 1.092954 3.454172 4.176298 2.632277 34 H 2.720488 1.090097 2.898703 4.205173 3.013709 35 H 2.156734 4.157008 3.525809 1.090357 2.726637 36 H 2.170214 4.240239 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224587 2.440773 2.697628 3.754805 3.745022 39 H 3.719517 3.919084 2.131040 3.554146 4.901265 40 H 5.164359 5.043937 3.425743 5.676775 6.473872 41 H 5.594652 5.741798 3.423487 5.334108 6.994414 42 H 4.941536 2.862907 3.749454 6.235345 5.514704 43 H 4.949763 5.344545 7.149276 5.826938 3.494838 44 H 6.458265 4.454275 4.801494 7.240114 7.034437 45 H 6.335086 6.866054 8.578387 6.859840 4.841218 46 H 4.560333 5.158817 6.151006 4.602032 3.712583 47 H 8.289510 8.732529 10.400810 8.605170 6.867504 48 H 7.044919 7.487037 8.529245 6.954241 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623035 6.765449 0.000000 19 C 1.383640 2.788753 7.981058 0.000000 20 C 2.754820 1.391721 8.103877 2.426868 0.000000 21 C 3.394149 4.197570 6.839906 4.125317 4.818364 22 C 6.637268 7.242003 1.368108 7.991683 8.513459 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897051 7.742081 1.474970 9.246090 9.113554 25 C 4.527223 4.172318 7.361982 5.128003 4.806494 26 C 9.113413 9.103338 2.508847 10.476025 10.470320 27 C 8.079072 7.506713 2.481873 9.378413 8.881023 28 C 10.306393 10.094889 3.779219 11.661062 11.474061 29 C 9.400940 8.676610 3.761310 10.682300 10.038904 30 C 10.435768 9.904996 4.267204 11.755369 11.279609 31 C 11.788901 11.129892 5.705713 13.093354 12.493626 32 H 2.764014 3.827943 4.316423 3.978462 4.790761 33 H 4.121786 4.472364 3.626697 5.449167 5.724483 34 H 2.942640 4.214242 4.642655 4.232655 5.214970 35 H 4.577620 3.786307 4.055877 5.598611 4.952830 36 H 3.417941 2.943263 5.331432 4.193469 3.797770 37 H 4.595758 4.579250 4.296007 5.552197 5.533376 38 H 3.969428 2.874380 4.901451 5.023334 4.187870 39 H 3.352740 1.083720 6.544927 3.872409 2.150563 40 H 2.153782 3.871281 8.644071 1.082569 3.411826 41 H 3.837792 2.167775 8.870262 3.398654 1.083160 42 H 3.323632 4.699996 7.061415 3.989007 5.211859 43 H 7.551039 8.276476 2.211949 8.896385 9.535871 44 H 5.402221 4.693563 8.106457 5.875226 5.211917 45 H 9.239830 9.497018 2.735935 10.604714 10.837891 46 H 7.305303 6.537638 2.666694 8.560532 7.901773 47 H 11.245071 11.129991 4.657203 12.608267 12.507573 48 H 9.738727 8.758983 4.631820 10.965083 10.087358 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763843 8.815019 0.000000 24 C 7.894118 2.538500 9.762656 0.000000 25 C 2.088158 7.684531 5.228542 8.128352 0.000000 26 C 8.980135 3.028772 11.066724 1.400548 9.295097 27 C 8.047158 3.765217 9.704325 1.400289 7.931207 28 C 10.048198 4.410189 12.167557 2.421230 10.159216 29 C 9.221532 4.947469 10.938251 2.420434 8.923995 30 C 10.157370 5.207353 12.109937 2.792413 9.990701 31 C 11.415389 6.621859 13.386667 4.230939 11.103784 32 H 4.775932 4.234029 4.824292 5.696455 5.927204 33 H 3.249917 3.800403 6.104909 4.647137 3.886485 34 H 2.646205 4.410911 5.194186 5.927479 4.133392 35 H 6.317100 4.857266 5.723621 4.842774 6.503511 36 H 5.993534 5.800002 4.322649 6.365256 6.457587 37 H 6.880155 4.686021 5.939088 5.334308 7.534552 38 H 3.771897 5.611244 5.075615 5.596465 3.255610 39 H 4.695351 7.212732 3.374476 7.350490 4.263945 40 H 4.572061 8.505823 2.162047 9.972990 5.820618 41 H 5.659585 9.383920 2.139944 9.782478 5.328600 42 H 1.081186 6.830498 4.884077 8.231115 3.149098 43 H 7.528479 1.079716 9.783722 2.942529 8.467950 44 H 3.131976 8.537502 5.763331 8.743902 1.080287 45 H 9.133818 2.734614 11.312910 2.160692 9.671346 46 H 7.397621 4.023473 8.789955 2.144554 7.166136 47 H 10.926262 5.077214 13.163929 3.406425 11.098923 48 H 9.545841 5.889415 11.089644 3.405707 9.021144 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755073 4.909018 6.846551 6.150392 7.016374 34 H 6.962564 6.385384 8.189938 7.704160 8.516622 35 H 6.162560 4.636097 7.099718 5.818018 6.952358 36 H 7.643243 6.328619 8.696042 7.561437 8.660587 37 H 6.466070 5.532105 7.557644 6.772057 7.691277 38 H 6.936989 5.226522 7.792184 6.311385 7.520289 39 H 8.741359 6.936230 9.624957 8.014133 9.302222 40 H 11.144702 10.212326 12.378226 11.543048 12.560939 41 H 11.163362 9.420697 12.093957 10.500015 11.792776 42 H 9.247478 8.547096 10.396218 9.777063 10.636755 43 H 2.923156 4.302696 4.254192 5.302105 5.282167 44 H 9.916609 8.402510 10.679108 9.285033 10.390080 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339949 3.341164 0.000000 34 H 9.893815 2.573857 1.783483 0.000000 35 H 8.200737 3.061796 4.238098 4.687727 0.000000 36 H 9.943480 2.509400 4.736688 4.532744 1.778523 37 H 9.003742 2.491902 4.900990 4.835080 1.775137 38 H 8.697817 4.037876 2.548376 3.499533 3.434281 39 H 10.458414 4.277047 4.511725 4.671533 3.439424 40 H 13.925421 4.518396 6.127529 4.698701 6.488549 41 H 12.943027 5.762694 6.580692 6.223682 5.501785 42 H 11.942079 4.683695 3.643015 2.539144 6.703811 43 H 6.625248 5.171892 4.617355 5.172910 5.919776 44 H 11.413973 6.866886 4.775142 5.184956 7.118381 45 H 4.588771 6.832745 5.972498 6.974437 6.619813 46 H 4.605526 5.574610 4.396626 5.879934 3.792278 47 H 2.671225 8.955804 7.747508 9.034586 8.115533 48 H 2.672553 8.056062 6.631202 8.241840 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791468 0.000000 39 H 3.052536 4.605678 2.415215 0.000000 40 H 5.022560 6.229373 5.996726 4.954909 0.000000 41 H 4.444055 6.216176 4.751083 2.506493 4.295010 42 H 6.219101 6.998014 4.581579 5.354633 4.198471 43 H 6.846024 5.664853 6.588520 8.267675 9.343656 44 H 7.141375 8.294929 3.774567 4.628944 6.596013 45 H 7.947502 6.666702 7.464455 9.246986 11.185472 46 H 5.505014 4.936355 4.299017 5.911020 9.446108 47 H 9.679175 8.465167 8.829150 10.685865 13.288425 48 H 7.813022 7.194268 6.398724 7.991230 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425415 7.478794 0.000000 44 H 5.536357 4.164860 9.324054 0.000000 45 H 11.601776 9.278620 2.277364 10.372181 0.000000 46 H 8.396517 7.964895 4.766839 7.606871 4.292403 47 H 13.148080 11.227638 4.714403 11.628769 2.464818 48 H 10.444460 10.192826 6.321579 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955715511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000003215 -0.000001698 2 9 0.000000060 -0.000002326 -0.000001054 3 9 0.000000070 0.000001167 -0.000001358 4 8 0.000000051 0.000001480 0.000000347 5 7 -0.000000506 -0.000001262 0.000002069 6 7 0.000000073 -0.000000080 -0.000000833 7 7 0.000000284 0.000000502 0.000003337 8 7 0.000000145 -0.000000653 0.000004284 9 7 -0.000000030 0.000002544 0.000001595 10 6 -0.000000006 -0.000000029 -0.000000037 11 6 0.000000028 -0.000000282 -0.000001694 12 6 -0.000000075 -0.000001375 0.000000929 13 6 -0.000000028 0.000000343 -0.000000501 14 6 0.000000173 0.000000942 -0.000002779 15 6 0.000000178 -0.000000899 -0.000001410 16 6 0.000000078 -0.000000796 -0.000000947 17 6 0.000000070 0.000001803 -0.000000462 18 6 -0.000000085 -0.000001181 -0.000000924 19 6 -0.000000140 -0.000000627 -0.000001380 20 6 0.000000120 0.000002129 -0.000000643 21 6 -0.000000227 -0.000001986 0.000002659 22 6 0.000000003 -0.000002463 -0.000001071 23 6 0.000000255 0.000000911 -0.000001000 24 6 0.000000005 -0.000000322 -0.000000320 25 6 -0.000000800 -0.000000526 0.000003746 26 6 -0.000000021 -0.000000995 -0.000000403 27 6 -0.000000034 0.000001150 0.000000219 28 6 -0.000000181 -0.000000406 0.000000361 29 6 -0.000000093 0.000001932 0.000000650 30 6 -0.000000026 0.000001193 0.000000634 31 6 0.000000340 0.000002059 0.000000944 32 1 0.000000034 -0.000001323 -0.000002191 33 1 -0.000000154 -0.000001277 0.000001375 34 1 -0.000000155 -0.000002416 0.000000511 35 1 0.000000256 0.000001896 -0.000002262 36 1 0.000000282 0.000001404 -0.000002983 37 1 0.000000287 0.000000644 -0.000003873 38 1 0.000000032 0.000001460 0.000001522 39 1 0.000000111 0.000002730 0.000000016 40 1 0.000000064 -0.000001537 -0.000001551 41 1 0.000000189 0.000003264 -0.000000534 42 1 -0.000000324 -0.000002867 0.000002203 43 1 -0.000000107 -0.000003497 -0.000001039 44 1 -0.000000275 0.000000992 0.000004972 45 1 -0.000000035 -0.000002215 -0.000000764 46 1 0.000000109 0.000001775 0.000000204 47 1 0.000000004 -0.000000901 0.000000127 48 1 0.000000087 0.000003136 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001455 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 0.000000098 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= 6.82D-12 DEPred=-1.34D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.22720256D-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= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 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0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.761841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575328 2.611094 2 9 0 -3.548995 -0.892838 1.752688 3 9 0 -6.948424 -0.977014 -1.461283 4 8 0 -0.786732 0.285413 -1.240555 5 7 0 -2.176554 2.001757 0.771937 6 7 0 1.562162 -1.048766 0.241938 7 7 0 -1.970177 2.735650 -0.340527 8 7 0 -3.793202 3.475036 0.761706 9 7 0 8.674535 0.822583 -1.718217 10 6 0 -1.503634 -0.190100 -0.129164 11 6 0 -0.871360 -1.552374 0.278008 12 6 0 -1.367103 0.826939 1.029319 13 6 0 -2.977654 -0.400929 -0.488536 14 6 0 -0.777684 -2.496317 -0.923326 15 6 0 0.491055 -1.368112 0.894992 16 6 0 -3.933639 -0.747353 0.463666 17 6 0 -3.427277 -0.257158 -1.801616 18 6 0 2.658337 -0.942802 1.073572 19 6 0 -5.271762 -0.946246 0.173271 20 6 0 -4.761833 -0.448890 -2.146707 21 6 0 -3.273768 2.445898 1.406120 22 6 0 2.401155 -1.189199 2.394507 23 6 0 -5.660484 -0.789913 -1.148781 24 6 0 3.961472 -0.574991 0.488687 25 6 0 -2.963005 3.608054 -0.300696 26 6 0 5.147281 -0.667865 1.228123 27 6 0 4.015777 -0.122153 -0.835246 28 6 0 6.361353 -0.307379 0.665637 29 6 0 5.226185 0.239256 -1.407628 30 6 0 6.402979 0.149111 -0.656868 31 6 0 7.661381 0.522267 -1.245545 32 1 0 -1.530181 -1.985209 1.038802 33 1 0 -0.318839 1.128038 1.100257 34 1 0 -1.690815 0.404710 1.980763 35 1 0 -0.106672 -2.071771 -1.670576 36 1 0 -1.762970 -2.646173 -1.370769 37 1 0 -0.385894 -3.465423 -0.607147 38 1 0 -1.007180 1.226934 -1.351397 39 1 0 -2.700818 0.003013 -2.562547 40 1 0 -5.980654 -1.210161 0.947724 41 1 0 -5.109374 -0.338265 -3.166615 42 1 0 -3.640961 1.995485 2.317855 43 1 0 3.078611 -1.157087 3.234631 44 1 0 -3.084620 4.365032 -1.061757 45 1 0 5.127607 -1.037363 2.247929 46 1 0 3.095208 -0.057346 -1.403598 47 1 0 7.278721 -0.382133 1.238622 48 1 0 5.267631 0.592297 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429318 0.000000 3 F 8.723030 4.678976 0.000000 4 O 4.542670 4.240033 6.293559 0.000000 5 N 4.969750 3.350246 6.052362 2.987903 0.000000 6 N 2.561670 5.332036 8.679642 3.081416 4.854337 7 N 5.886829 4.476622 6.310539 2.866052 1.348616 8 N 7.035499 4.485534 5.892186 4.818880 2.187283 9 N 9.349408 12.822034 15.728364 9.488535 11.195422 10 C 3.804288 2.866830 5.660346 1.405436 2.463543 11 C 2.836915 3.127203 6.347195 2.385509 3.818291 12 C 3.566926 2.870810 6.372479 2.404664 1.449709 13 C 4.982553 2.364633 4.128574 2.415934 2.829038 14 C 3.956141 4.172812 6.377751 2.799775 5.006339 15 C 1.746747 4.157347 7.813504 2.987883 4.299686 16 C 5.211763 1.353031 3.584286 3.724781 3.277191 17 C 6.212561 3.612753 3.610055 2.753480 3.645570 18 C 2.536694 6.244571 9.935619 4.328071 5.669002 19 C 6.519897 2.337806 2.341775 4.861212 4.316183 20 C 7.362220 4.107718 2.351574 4.142673 4.605195 21 C 5.809643 3.367940 5.782856 4.225864 1.342880 22 C 1.716806 5.991999 10.115670 5.054778 5.811227 23 C 7.466637 3.589917 1.338452 4.991814 4.860077 24 C 3.983417 7.622719 11.090079 5.126014 6.662975 25 C 7.005434 4.981747 6.184931 4.081597 2.085482 26 C 4.705203 8.714987 12.394941 6.497355 7.808556 27 C 4.970299 8.032256 11.015281 4.836784 6.740845 28 C 6.079881 9.986964 13.495272 7.421596 8.845296 29 C 6.288642 9.395372 12.235330 6.015415 7.915647 30 C 6.759825 10.292395 13.422936 7.214653 8.892816 31 C 8.194245 11.690358 14.688118 8.451435 10.151064 32 H 2.793707 2.403855 6.051797 3.302107 4.047828 33 H 3.273695 3.865684 7.412430 2.531470 2.079010 34 H 3.199762 2.277824 6.434229 3.347908 2.061010 35 H 4.393188 4.995819 6.931945 2.490726 5.181111 36 H 4.824821 4.002505 5.448231 3.092603 5.134734 37 H 3.899054 4.710862 7.070257 3.825003 5.915944 38 H 5.158981 4.537577 6.337811 0.973316 2.544864 39 H 6.411987 4.488119 4.496154 2.343317 3.922833 40 H 6.935403 2.581013 2.606578 5.831135 4.981816 41 H 8.315990 5.190557 2.588100 4.773250 5.439607 42 H 5.661332 2.944534 5.835833 4.871678 2.129410 43 H 2.453881 6.796407 11.073638 6.086787 6.607565 44 H 7.963913 5.981802 6.605003 4.685675 3.126034 45 H 4.432967 8.691926 12.632990 6.992758 8.047707 46 H 4.894655 7.403082 10.085815 3.900452 6.063360 47 H 6.784591 10.851936 14.493275 8.464246 9.762323 48 H 7.113976 9.871671 12.354634 6.178103 8.226025 6 7 8 9 10 6 N 0.000000 7 N 5.209461 0.000000 8 N 7.029571 2.255001 0.000000 9 N 7.611176 10.902649 12.985762 0.000000 10 C 3.205328 2.970244 4.412369 10.351123 0.000000 11 C 2.485348 4.469578 5.834893 10.037403 1.556068 12 C 3.566347 2.425563 3.601388 10.410738 1.547609 13 C 4.643621 3.297733 4.153472 11.780603 1.531774 14 C 2.987997 5.397701 6.898532 10.049448 2.544864 15 C 1.294501 4.942168 6.467512 8.865515 2.532862 16 C 5.508524 4.078384 4.235223 12.891523 2.562597 17 C 5.449519 3.635219 4.542444 12.150171 2.549901 18 C 1.380016 6.078966 7.825402 6.863331 4.397174 19 C 6.835038 4.972002 4.698950 14.184699 3.855128 20 C 6.786633 4.604011 4.979389 13.503193 3.841004 21 C 6.078998 2.198654 1.320684 12.456267 3.526890 22 C 2.314559 6.480231 7.924089 7.766406 4.755470 23 C 7.359872 5.167323 5.032544 14.436661 4.321897 24 C 2.458056 6.843421 8.752842 5.388562 5.513372 25 C 6.515946 1.322264 1.354851 12.049919 4.072488 26 C 3.737743 8.043805 9.864757 4.831551 6.804790 27 C 2.835342 6.651574 8.744723 4.834893 5.564806 28 C 4.874568 8.926746 10.836553 3.508616 7.905914 29 C 4.219612 7.691444 9.824746 3.511105 6.863620 30 C 5.067176 8.769264 10.818329 2.596150 7.931460 31 C 6.471570 9.923963 11.998141 1.157623 9.260199 32 H 3.327837 4.937879 5.917122 10.937142 2.141790 33 H 3.002225 2.717939 4.206449 9.429628 2.157012 34 H 3.964589 3.301471 3.915742 11.013517 2.200143 35 H 2.736650 5.324751 7.090386 9.246035 2.805020 36 H 4.026044 5.483461 6.792532 11.004295 2.764259 37 H 3.218090 6.405806 7.851973 10.085279 3.493645 38 H 3.784051 2.055589 4.157053 9.697096 1.936054 39 H 5.210026 3.597014 4.929392 11.436050 2.718804 40 H 7.577484 5.771736 5.174033 15.033758 4.716346 41 H 7.525452 5.224010 5.630744 13.908328 4.716929 42 H 6.375687 3.225888 2.152638 13.012956 3.915718 43 H 3.356719 7.309269 8.648337 7.730729 5.766034 44 H 7.252683 2.101676 2.149233 12.298683 4.911056 45 H 4.091031 8.444778 10.107000 5.636525 7.095195 46 H 2.457830 5.881247 8.038436 5.657045 4.774008 47 H 5.840961 9.887183 11.734253 3.484614 8.890302 48 H 4.855241 7.832877 10.030377 3.488477 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899265 3.069130 0.000000 15 C 1.506916 2.879069 3.857659 2.487736 0.000000 16 C 3.171763 3.063570 1.393056 3.865576 4.488797 17 C 3.540499 3.665212 1.395353 3.578487 4.884592 18 C 3.669232 4.397511 5.873517 4.266996 2.215827 19 C 4.443186 4.373027 2.449141 4.878728 5.823136 20 C 4.715156 4.820692 2.436211 4.643496 6.139196 21 C 4.798997 2.529502 3.432467 6.006850 5.383476 22 C 3.914182 4.486459 6.153445 4.777195 2.434961 23 C 5.054976 5.078529 2.790127 5.177295 6.507900 24 C 4.935173 5.536371 7.009760 5.305175 3.583004 25 C 5.598204 3.471375 4.013408 6.513573 6.174335 26 C 6.157038 6.686640 8.308594 6.563321 4.720356 27 C 5.212387 5.775186 7.007567 5.349924 4.119442 28 C 7.349313 7.819717 9.410521 7.634272 5.969770 29 C 6.575056 7.053759 8.279948 6.615463 5.505192 30 C 7.528948 7.979777 9.398252 7.657102 6.297704 31 C 8.912521 9.315651 10.705813 8.968473 7.718096 32 H 1.095536 2.816888 2.633986 2.162737 2.118227 33 H 2.857618 1.092954 3.454171 4.176288 2.632266 34 H 2.720489 1.090097 2.898698 4.205176 3.013694 35 H 2.156734 4.156998 3.525829 1.090357 2.726637 36 H 2.170214 4.240240 2.700909 1.092451 3.442055 37 H 2.163085 4.697357 4.015272 1.092078 2.724735 38 H 3.224586 2.440768 2.697635 3.754798 3.745027 39 H 3.719529 3.919076 2.131040 3.554172 4.901287 40 H 5.164351 5.043936 3.425742 5.676788 6.473851 41 H 5.594662 5.741790 3.423487 5.334142 6.994429 42 H 4.941555 2.862910 3.749481 6.235374 5.514696 43 H 4.949762 5.344542 7.149272 5.826934 3.494837 44 H 6.458264 4.454276 4.801501 7.240113 7.034433 45 H 6.335096 6.865995 8.578377 6.859875 4.841224 46 H 4.560325 5.158804 6.151019 4.602014 3.712578 47 H 8.289515 8.732464 10.400800 8.605199 6.867506 48 H 7.044913 7.487007 8.529253 6.954234 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623015 6.765465 0.000000 19 C 1.383641 2.788754 7.981042 0.000000 20 C 2.754820 1.391721 8.103892 2.426868 0.000000 21 C 3.394186 4.197576 6.839864 4.125353 4.818373 22 C 6.637243 7.242014 1.368109 7.991656 8.513464 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897032 7.742101 1.474970 9.246077 9.113575 25 C 4.527245 4.172310 7.361955 5.128026 4.806489 26 C 9.113387 9.103354 2.508848 10.476004 10.470337 27 C 8.079063 7.506740 2.481873 9.378412 8.881054 28 C 10.306368 10.094907 3.779219 11.661044 11.474082 29 C 9.400931 8.676639 3.761310 10.682301 10.038938 30 C 10.435751 9.905021 4.267205 11.755361 11.279638 31 C 11.788886 11.129918 5.705715 13.093348 12.493658 32 H 2.763997 3.827938 4.316422 3.978444 4.790753 33 H 4.121785 4.472362 3.626661 5.449165 5.724480 34 H 2.942633 4.214234 4.642619 4.232646 5.214959 35 H 4.577636 3.786345 4.055884 5.598637 4.952874 36 H 3.417963 2.943287 5.331438 4.193499 3.797803 37 H 4.595763 4.579272 4.296019 5.552208 5.533403 38 H 3.969436 2.874386 4.901453 5.023344 4.187878 39 H 3.352740 1.083720 6.544958 3.872409 2.150564 40 H 2.153782 3.871282 8.644044 1.082569 3.411827 41 H 3.837792 2.167775 8.870287 3.398654 1.083160 42 H 3.323677 4.700011 7.061368 3.989051 5.211875 43 H 7.551011 8.276487 2.211950 8.896353 9.535874 44 H 5.402243 4.693554 8.106435 5.875250 5.211911 45 H 9.239799 9.497031 2.735937 10.604687 10.837904 46 H 7.305304 6.537672 2.666695 8.560540 7.901810 47 H 11.245041 11.130007 4.657203 12.608244 12.507591 48 H 9.738723 8.759015 4.631821 10.965090 10.087398 21 22 23 24 25 21 C 0.000000 22 C 6.811431 0.000000 23 C 4.763865 8.815007 0.000000 24 C 7.894058 2.538501 9.762661 0.000000 25 C 2.088158 7.684527 5.228552 8.128307 0.000000 26 C 8.980048 3.028769 11.066723 1.400548 9.295026 27 C 8.047116 3.765221 9.704341 1.400289 7.931177 28 C 10.048104 4.410188 12.167560 2.421230 10.159136 29 C 9.221477 4.947474 10.938270 2.420435 8.923952 30 C 10.157292 5.207355 12.109950 2.792414 9.990635 31 C 11.415304 6.621863 13.386683 4.230941 11.103711 32 H 4.775953 4.234025 4.824278 5.696455 5.927211 33 H 3.249909 3.800400 6.104906 4.647084 3.886484 34 H 2.646205 4.410890 5.194174 5.927433 4.133392 35 H 6.317110 4.857265 5.723658 4.842785 6.503508 36 H 5.993563 5.800001 4.322684 6.365266 6.457591 37 H 6.880173 4.686018 5.939110 5.334327 7.534553 38 H 3.771895 5.611260 5.075625 5.596458 3.255603 39 H 4.695346 7.212758 3.374477 7.350526 4.263922 40 H 4.572103 8.505784 2.162048 9.972965 5.820649 41 H 5.659586 9.383934 2.139944 9.782511 5.328585 42 H 1.081186 6.830465 4.884105 8.231050 3.149097 43 H 7.528457 1.079716 9.783706 2.942531 8.467952 44 H 3.131976 8.537504 5.763342 8.743862 1.080287 45 H 9.133721 2.734608 11.312904 2.160692 9.671266 46 H 7.397607 4.023481 8.789979 2.144554 7.166134 47 H 10.926153 5.077211 13.163928 3.406425 11.098830 48 H 9.545798 5.889421 11.089670 3.405707 9.021113 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409178 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808798 6.143344 8.076551 7.522083 8.388423 33 H 5.755006 4.908976 6.846480 6.150342 7.016311 34 H 6.962503 6.385349 8.189874 7.704119 8.516568 35 H 6.162583 4.636094 7.099741 5.818019 6.952372 36 H 7.643266 6.328616 8.696064 7.561438 8.660600 37 H 6.466110 5.532106 7.557683 6.772064 7.691302 38 H 6.936972 5.226523 7.792164 6.311379 7.520274 39 H 8.741391 6.936273 9.624991 8.014176 9.302261 40 H 11.144669 10.212315 12.378196 11.543038 12.560920 41 H 11.163393 9.420741 12.093994 10.500064 11.792821 42 H 9.247386 8.547050 10.396118 9.777005 10.636672 43 H 2.923150 4.302705 4.254189 5.302114 5.282172 44 H 9.916542 8.402486 10.679031 9.284995 10.390017 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339884 3.341172 0.000000 34 H 9.893759 2.573871 1.783483 0.000000 35 H 8.200752 3.061796 4.238078 4.687723 0.000000 36 H 9.943495 2.509401 4.736681 4.532754 1.778523 37 H 9.003770 2.491902 4.900981 4.835084 1.775137 38 H 8.697799 4.037876 2.548371 3.499528 3.434275 39 H 10.458455 4.277048 4.511722 4.671524 3.439467 40 H 13.925404 4.518375 6.127527 4.698691 6.488569 41 H 12.943076 5.762689 6.580688 6.223669 5.501836 42 H 11.941990 4.683726 3.643007 2.539146 6.703830 43 H 6.625254 5.171887 4.617360 5.172892 5.919774 44 H 11.413902 6.866891 4.775141 5.184956 7.118375 45 H 4.588770 6.832755 5.972428 6.974370 6.619846 46 H 4.605526 5.574602 4.396605 5.879916 3.792258 47 H 2.671227 8.955810 7.747431 9.034515 8.115561 48 H 2.672554 8.056056 6.631160 8.241806 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946207 4.791463 0.000000 39 H 3.052553 4.605704 2.415218 0.000000 40 H 5.022589 6.229380 5.996735 4.954909 0.000000 41 H 4.444088 6.216209 4.751090 2.506494 4.295011 42 H 6.219146 6.998043 4.581580 5.354637 4.198522 43 H 6.846020 5.664846 6.588542 8.267702 9.343610 44 H 7.141375 8.294927 3.774561 4.628918 6.596045 45 H 7.947534 6.666756 7.464436 9.247016 11.185431 46 H 5.504997 4.936334 4.299033 5.911067 9.446109 47 H 9.679203 8.465215 8.829124 10.685898 13.288389 48 H 7.813014 7.194263 6.398723 7.991275 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138569 0.000000 43 H 10.425426 7.478758 0.000000 44 H 5.536340 4.164859 9.324063 0.000000 45 H 11.601802 9.278515 2.277345 10.372105 0.000000 46 H 8.396565 7.964878 4.766851 7.606875 4.292404 47 H 13.148115 11.227522 4.714396 11.628678 2.464816 48 H 10.444514 10.192780 6.321591 9.266666 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959023310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000000 -0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 820 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2828 2479. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000096 -0.000002719 -0.000001521 2 9 -0.000000128 -0.000002259 -0.000001079 3 9 0.000000302 0.000001173 -0.000001336 4 8 0.000000027 0.000001149 0.000000479 5 7 0.000000305 -0.000000741 0.000002754 6 7 0.000000099 -0.000000237 -0.000001280 7 7 -0.000000845 -0.000000066 0.000002887 8 7 -0.000000834 -0.000001776 0.000003522 9 7 0.000000152 0.000002636 0.000001443 10 6 0.000000045 0.000000033 -0.000000414 11 6 0.000000098 -0.000000577 -0.000001653 12 6 -0.000000212 -0.000001218 0.000001157 13 6 0.000000257 0.000000304 -0.000000542 14 6 0.000000265 0.000001079 -0.000002786 15 6 -0.000000243 -0.000001175 -0.000001414 16 6 -0.000000198 -0.000000877 -0.000001044 17 6 0.000000150 0.000001782 -0.000000158 18 6 0.000000111 -0.000000929 -0.000000664 19 6 0.000000366 -0.000000550 -0.000000985 20 6 0.000000189 0.000002083 -0.000000609 21 6 -0.000000400 -0.000001730 0.000002839 22 6 -0.000000150 -0.000002727 -0.000001160 23 6 -0.000000197 0.000000878 -0.000001293 24 6 -0.000000025 -0.000000241 -0.000000345 25 6 0.000000448 0.000000932 0.000004380 26 6 -0.000000105 -0.000001185 -0.000000263 27 6 0.000000139 0.000001270 0.000000242 28 6 0.000000279 -0.000000206 -0.000000100 29 6 0.000000099 0.000001997 0.000000636 30 6 0.000000002 0.000001183 0.000000706 31 6 -0.000000291 0.000001755 0.000001348 32 1 0.000000182 -0.000001299 -0.000002324 33 1 -0.000000171 -0.000001361 0.000001429 34 1 -0.000000100 -0.000002361 0.000000424 35 1 0.000000182 0.000001849 -0.000002230 36 1 0.000000219 0.000001470 -0.000003020 37 1 0.000000240 0.000000616 -0.000003832 38 1 -0.000000108 0.000001438 0.000001383 39 1 0.000000151 0.000002711 -0.000000073 40 1 -0.000000042 -0.000001518 -0.000001653 41 1 0.000000165 0.000003228 -0.000000557 42 1 -0.000000153 -0.000003001 0.000002226 43 1 -0.000000099 -0.000003533 -0.000001032 44 1 -0.000000217 0.000000952 0.000004915 45 1 -0.000000089 -0.000002246 -0.000000831 46 1 0.000000036 0.000001811 0.000000251 47 1 -0.000000103 -0.000000924 0.000000012 48 1 0.000000105 0.000003122 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004915 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000108 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= -2.27D-11 DEPred=-5.76D-11 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.23145928D-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= 2.99135045D-03 Quartic linear search produced a step of -0.36474. Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 0.00000 -0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 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1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 -0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 -0.00000 0.00000 -0.00000 -2.87869 D6 -0.79971 -0.00000 -0.00000 0.00000 -0.00000 -0.79971 D7 1.32432 0.00000 -0.00000 0.00000 -0.00000 1.32431 D8 3.02914 0.00000 -0.00000 0.00000 -0.00000 3.02914 D9 0.01534 0.00000 0.00000 0.00000 0.00001 0.01535 D10 -1.02243 -0.00000 -0.00000 -0.00000 -0.00000 -1.02243 D11 1.05205 0.00000 -0.00000 -0.00000 -0.00000 1.05205 D12 3.12376 -0.00000 -0.00000 -0.00000 -0.00000 3.12376 D13 1.96215 -0.00000 -0.00001 -0.00000 -0.00001 1.96214 D14 -2.24656 -0.00000 -0.00001 -0.00000 -0.00001 -2.24657 D15 -0.17485 -0.00000 -0.00001 -0.00000 -0.00001 -0.17486 D16 -0.02135 0.00000 -0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 -0.00000 -0.00000 -0.00000 3.12525 D18 -3.01894 0.00000 0.00001 0.00000 0.00001 -3.01893 D19 0.12767 0.00000 0.00001 -0.00000 0.00001 0.12767 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00488 -0.00000 -0.00000 -0.00000 -0.00001 -0.00489 D25 3.13114 0.00000 -0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 -0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 -0.00000 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1.86290 D64 -1.27582 0.00000 -0.00001 0.00001 -0.00000 -1.27582 D65 -2.26157 -0.00000 -0.00001 0.00001 -0.00000 -2.26157 D66 0.88289 -0.00000 -0.00001 0.00001 -0.00000 0.88289 D67 -0.17224 -0.00000 -0.00001 0.00001 -0.00000 -0.17224 D68 2.97223 -0.00000 -0.00001 0.00001 -0.00000 2.97222 D69 0.00895 0.00000 0.00000 -0.00000 0.00000 0.00895 D70 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 0.00000 -0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 -0.00000 0.00000 -0.00000 3.13810 D74 0.00600 0.00000 -0.00000 0.00000 0.00000 0.00600 D75 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 -0.00000 -0.00000 0.00615 D86 -3.12511 -0.00000 0.00000 -0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00002 -0.00001 0.00001 -2.95251 D90 0.18950 0.00000 0.00002 -0.00001 0.00001 0.18952 D91 0.19915 0.00000 0.00002 -0.00001 0.00001 0.19916 D92 -2.94201 0.00000 0.00002 -0.00001 0.00001 -2.94200 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 -0.00000 0.00000 0.02411 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13627 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.107217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575314 2.611101 2 9 0 -3.549005 -0.892830 1.752689 3 9 0 -6.948416 -0.977019 -1.461301 4 8 0 -0.786730 0.285416 -1.240547 5 7 0 -2.176561 2.001760 0.771944 6 7 0 1.562163 -1.048763 0.241941 7 7 0 -1.970180 2.735656 -0.340518 8 7 0 -3.793221 3.475026 0.761701 9 7 0 8.674535 0.822573 -1.718230 10 6 0 -1.503634 -0.190097 -0.129157 11 6 0 -0.871359 -1.552370 0.278016 12 6 0 -1.367107 0.826943 1.029327 13 6 0 -2.977652 -0.400928 -0.488535 14 6 0 -0.777684 -2.496315 -0.923317 15 6 0 0.491057 -1.368106 0.894998 16 6 0 -3.933641 -0.747349 0.463664 17 6 0 -3.427268 -0.257161 -1.801618 18 6 0 2.658340 -0.942798 1.073574 19 6 0 -5.271763 -0.946244 0.173263 20 6 0 -4.761822 -0.448896 -2.146715 21 6 0 -3.273784 2.445890 1.406117 22 6 0 2.401161 -1.189192 2.394509 23 6 0 -5.660478 -0.789916 -1.148793 24 6 0 3.961475 -0.574991 0.488685 25 6 0 -2.963011 3.608056 -0.300691 26 6 0 5.147286 -0.667879 1.228116 27 6 0 4.015776 -0.122142 -0.835245 28 6 0 6.361358 -0.307395 0.665627 29 6 0 5.226183 0.239264 -1.407629 30 6 0 6.402980 0.149106 -0.656875 31 6 0 7.661382 0.522258 -1.245555 32 1 0 -1.530179 -1.985204 1.038812 33 1 0 -0.318845 1.128044 1.100268 34 1 0 -1.690822 0.404713 1.980769 35 1 0 -0.106671 -2.071771 -1.670566 36 1 0 -1.762970 -2.646169 -1.370759 37 1 0 -0.385896 -3.465421 -0.607136 38 1 0 -1.007180 1.226936 -1.351391 39 1 0 -2.700805 0.003007 -2.562546 40 1 0 -5.980659 -1.210156 0.947712 41 1 0 -5.109358 -0.338275 -3.166625 42 1 0 -3.640982 1.995471 2.317846 43 1 0 3.078618 -1.157078 3.234632 44 1 0 -3.084623 4.365037 -1.061750 45 1 0 5.127615 -1.037386 2.247918 46 1 0 3.095204 -0.057325 -1.403591 47 1 0 7.278728 -0.382160 1.238606 48 1 0 5.267627 0.592312 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542665 4.240034 6.293557 0.000000 5 N 4.969749 3.350241 6.052364 2.987906 0.000000 6 N 2.561670 5.332046 8.679639 3.081412 4.854343 7 N 5.886826 4.476618 6.310543 2.866057 1.348616 8 N 7.035500 4.485517 5.892172 4.818879 2.187283 9 N 9.349407 12.822044 15.728355 9.488532 11.195433 10 C 3.804287 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127209 6.347194 2.385509 3.818292 12 C 3.566925 2.870809 6.372481 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956143 4.172815 6.377744 2.799776 5.006340 15 C 1.746747 4.157357 7.813505 2.987880 4.299688 16 C 5.211772 1.353031 3.584286 3.724781 3.277189 17 C 6.212561 3.612753 3.610055 2.753477 3.645574 18 C 2.536694 6.244583 9.935619 4.328067 5.669009 19 C 6.519907 2.337805 2.341775 4.861210 4.316181 20 C 7.362222 4.107718 2.351574 4.142670 4.605199 21 C 5.809644 3.367923 5.782846 4.225862 1.342880 22 C 1.716806 5.992014 10.115674 5.054774 5.811233 23 C 7.466643 3.589917 1.338452 4.991812 4.860079 24 C 3.983416 7.622731 11.090076 5.126011 6.662984 25 C 7.005432 4.981740 6.184933 4.081601 2.085482 26 C 4.705202 8.715002 12.394940 6.497354 7.808572 27 C 4.970298 8.032264 11.015274 4.836779 6.740849 28 C 6.079881 9.986978 13.495269 7.421595 8.845312 29 C 6.288641 9.395380 12.235322 6.015411 7.915652 30 C 6.759824 10.292406 13.422930 7.214650 8.892826 31 C 8.194244 11.690368 14.688110 8.451432 10.151076 32 H 2.793709 2.403864 6.051801 3.302107 4.047828 33 H 3.273690 3.865685 7.412432 2.531472 2.079011 34 H 3.199764 2.277825 6.434231 3.347909 2.061009 35 H 4.393188 4.995822 6.931937 2.490728 5.181115 36 H 4.824823 4.002504 5.448221 3.092603 5.134732 37 H 3.899057 4.710866 7.070248 3.825004 5.915945 38 H 5.158978 4.537576 6.337806 0.973316 2.544868 39 H 6.411983 4.488120 4.496154 2.343314 3.922839 40 H 6.935417 2.581013 2.606578 5.831134 4.981814 41 H 8.315990 5.190557 2.588100 4.773247 5.439612 42 H 5.661336 2.944511 5.835818 4.871674 2.129410 43 H 2.453881 6.796423 11.073645 6.086783 6.607571 44 H 7.963910 5.981795 6.605005 4.685679 3.126034 45 H 4.432967 8.691943 12.632991 6.992757 8.047725 46 H 4.894654 7.403086 10.085806 3.900444 6.063356 47 H 6.784591 10.851952 14.493274 8.464246 9.762342 48 H 7.113975 9.871676 12.354623 6.178099 8.226027 6 7 8 9 10 6 N 0.000000 7 N 5.209466 0.000000 8 N 7.029577 2.255001 0.000000 9 N 7.611176 10.902657 12.985781 0.000000 10 C 3.205329 2.970247 4.412365 10.351124 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566353 2.425563 3.601388 10.410748 1.547609 13 C 4.643620 3.297737 4.153464 11.780601 1.531774 14 C 2.987995 5.397705 6.898526 10.049445 2.544864 15 C 1.294501 4.942171 6.467514 8.865515 2.532862 16 C 5.508528 4.078383 4.235209 12.891525 2.562597 17 C 5.449513 3.635227 4.542438 12.150161 2.549900 18 C 1.380016 6.078970 7.825412 6.863330 4.397175 19 C 6.835040 4.972002 4.698933 14.184699 3.855128 20 C 6.786627 4.604019 4.979381 13.503182 3.841003 21 C 6.079004 2.198654 1.320684 12.456285 3.526886 22 C 2.314559 6.480233 7.924100 7.766405 4.755471 23 C 7.359870 5.167327 5.032530 14.436654 4.321898 24 C 2.458056 6.843427 8.752855 5.388561 5.513373 25 C 6.515951 1.322264 1.354851 12.049930 4.072490 26 C 3.737743 8.043817 9.864779 4.831551 6.804792 27 C 2.835343 6.651574 8.744729 4.834893 5.564805 28 C 4.874567 8.926758 10.836577 3.508616 7.905917 29 C 4.219613 7.691446 9.824754 3.511104 6.863620 30 C 5.067176 8.769272 10.818346 2.596150 7.931461 31 C 6.471570 9.923971 11.998160 1.157623 9.260200 32 H 3.327837 4.937881 5.917116 10.937142 2.141791 33 H 3.002233 2.717938 4.206453 9.429640 2.157013 34 H 3.964597 3.301471 3.915741 11.013529 2.200143 35 H 2.736647 5.324758 7.090383 9.246030 2.805021 36 H 4.026043 5.483464 6.792520 11.004291 2.764258 37 H 3.218090 6.405810 7.851967 10.085278 3.493644 38 H 3.784051 2.055595 4.157053 9.697097 1.936053 39 H 5.210016 3.597026 4.929392 11.436036 2.718803 40 H 7.577489 5.771734 5.174014 15.033761 4.716347 41 H 7.525444 5.224019 5.630739 13.908311 4.716928 42 H 6.375693 3.225888 2.152638 13.012977 3.915711 43 H 3.356719 7.309271 8.648350 7.730727 5.766035 44 H 7.252687 2.101676 2.149233 12.298692 4.911059 45 H 4.091029 8.444793 10.107028 5.636525 7.095198 46 H 2.457833 5.881240 8.038432 5.657044 4.774004 47 H 5.840960 9.887199 11.734282 3.484614 8.890306 48 H 4.855243 7.832876 10.030380 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171765 3.063571 1.393056 3.865574 4.488802 17 C 3.540496 3.665214 1.395353 3.578480 4.884589 18 C 3.669232 4.397518 5.873517 4.266995 2.215827 19 C 4.443188 4.373028 2.449141 4.878724 5.823140 20 C 4.715154 4.820694 2.436212 4.643488 6.139194 21 C 4.798993 2.529502 3.432458 6.006843 5.383478 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054976 5.078530 2.790128 5.177288 6.507901 24 C 4.935173 5.536379 7.009759 5.305173 3.583005 25 C 5.598205 3.471375 4.013409 6.513575 6.174338 26 C 6.157037 6.686653 8.308596 6.563316 4.720356 27 C 5.212388 5.775190 7.007564 5.349926 4.119443 28 C 7.349313 7.819730 9.410522 7.634267 5.969770 29 C 6.575057 7.053765 8.279945 6.615465 5.505193 30 C 7.528947 7.979787 9.398251 7.657100 6.297704 31 C 8.912520 9.315661 10.705811 8.968470 7.718096 32 H 1.095536 2.816887 2.633988 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176291 2.632269 34 H 2.720489 1.090097 2.898698 4.205176 3.013699 35 H 2.156734 4.157002 3.525825 1.090357 2.726636 36 H 2.170214 4.240239 2.700903 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724736 38 H 3.224586 2.440770 2.697633 3.754799 3.745026 39 H 3.719525 3.919078 2.131040 3.554164 4.901280 40 H 5.164354 5.043937 3.425743 5.676786 6.473858 41 H 5.594659 5.741792 3.423487 5.334132 6.994425 42 H 4.941547 2.862909 3.749468 6.235363 5.514698 43 H 4.949762 5.344547 7.149275 5.826934 3.494838 44 H 6.458267 4.454276 4.801504 7.240116 7.034435 45 H 6.335093 6.866010 8.578379 6.859865 4.841222 46 H 4.560327 5.158802 6.151013 4.602021 3.712579 47 H 8.289514 8.732479 10.400802 8.605193 6.867506 48 H 7.044915 7.487009 8.529248 6.954239 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623021 6.765460 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103888 2.426868 0.000000 21 C 3.394172 4.197571 6.839875 4.125339 4.818367 22 C 6.637251 7.242012 1.368109 7.991665 8.513464 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897037 7.742094 1.474970 9.246080 9.113569 25 C 4.527242 4.172316 7.361961 5.128023 4.806495 26 C 9.113394 9.103349 2.508848 10.476010 10.470332 27 C 8.079064 7.506731 2.481873 9.378411 8.881044 28 C 10.306374 10.094900 3.779219 11.661048 11.474076 29 C 9.400932 8.676629 3.761310 10.682299 10.038927 30 C 10.435755 9.905012 4.267205 11.755362 11.279629 31 C 11.788888 11.129908 5.705714 13.093348 12.493647 32 H 2.764003 3.827939 4.316423 3.978450 4.790755 33 H 4.121786 4.472363 3.626669 5.449166 5.724481 34 H 2.942634 4.214235 4.642628 4.232648 5.214961 35 H 4.577634 3.786337 4.055881 5.598633 4.952864 36 H 3.417958 2.943278 5.331437 4.193492 3.797792 37 H 4.595762 4.579264 4.296019 5.552204 5.533394 38 H 3.969434 2.874383 4.901452 5.023340 4.187874 39 H 3.352740 1.083720 6.544948 3.872409 2.150564 40 H 2.153782 3.871281 8.644052 1.082569 3.411827 41 H 3.837792 2.167775 8.870279 3.398654 1.083160 42 H 3.323658 4.700001 7.061381 3.989031 5.211863 43 H 7.551021 8.276486 2.211950 8.896364 9.535875 44 H 5.402241 4.693562 8.106439 5.875248 5.211918 45 H 9.239807 9.497026 2.735937 10.604695 10.837900 46 H 7.305302 6.537661 2.666694 8.560536 7.901798 47 H 11.245049 11.130002 4.657203 12.608250 12.507585 48 H 9.738723 8.759004 4.631821 10.965086 10.087385 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763855 8.815012 0.000000 24 C 7.894072 2.538501 9.762659 0.000000 25 C 2.088158 7.684532 5.228553 8.128314 0.000000 26 C 8.980071 3.028770 11.066723 1.400548 9.295041 27 C 8.047122 3.765220 9.704335 1.400289 7.931178 28 C 10.048127 4.410188 12.167559 2.421230 10.159152 29 C 9.221486 4.947473 10.938263 2.420435 8.923955 30 C 10.157308 5.207355 12.109945 2.792413 9.990645 31 C 11.415322 6.621862 13.386677 4.230940 11.103722 32 H 4.775947 4.234026 4.824282 5.696455 5.927211 33 H 3.249912 3.800404 6.104907 4.647095 3.886484 34 H 2.646205 4.410899 5.194177 5.927444 4.133392 35 H 6.317107 4.857263 5.723650 4.842781 6.503512 36 H 5.993552 5.800001 4.322674 6.365264 6.457591 37 H 6.880166 4.686019 5.939103 5.334327 7.534554 38 H 3.771895 5.611259 5.075621 5.596459 3.255607 39 H 4.695345 7.212752 3.374477 7.350514 4.263932 40 H 4.572087 8.505796 2.162048 9.972972 5.820643 41 H 5.659582 9.383931 2.139944 9.782501 5.328594 42 H 1.081186 6.830479 4.884089 8.231066 3.149097 43 H 7.528470 1.079716 9.783712 2.942530 8.467957 44 H 3.131976 8.537506 5.763345 8.743867 1.080287 45 H 9.133748 2.734609 11.312906 2.160692 9.671285 46 H 7.397605 4.023479 8.789971 2.144554 7.166127 47 H 10.926181 5.077212 13.163928 3.406425 11.098850 48 H 9.545803 5.889420 11.089661 3.405707 9.021111 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755021 4.908982 6.846495 6.150350 7.016323 34 H 6.962518 6.385355 8.189889 7.704127 8.516579 35 H 6.162575 4.636096 7.099734 5.818020 6.952368 36 H 7.643260 6.328617 8.696059 7.561438 8.660597 37 H 6.466104 5.532112 7.557677 6.772068 7.691301 38 H 6.936976 5.226519 7.792168 6.311377 7.520275 39 H 8.741381 6.936259 9.624980 8.014162 9.302248 40 H 11.144679 10.212317 12.378204 11.543040 12.560924 41 H 11.163383 9.420728 12.093983 10.500049 11.792807 42 H 9.247411 8.547058 10.396145 9.777016 10.636691 43 H 2.923151 4.302703 4.254189 5.302112 5.282170 44 H 9.916555 8.402484 10.679045 9.284995 10.390025 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339896 3.341170 0.000000 34 H 9.893770 2.573868 1.783483 0.000000 35 H 8.200748 3.061796 4.238083 4.687724 0.000000 36 H 9.943491 2.509401 4.736682 4.532751 1.778523 37 H 9.003768 2.491901 4.900984 4.835083 1.775137 38 H 8.697800 4.037876 2.548375 3.499530 3.434277 39 H 10.458442 4.277046 4.511723 4.671526 3.439457 40 H 13.925407 4.518382 6.127528 4.698694 6.488567 41 H 12.943060 5.762690 6.580690 6.223672 5.501824 42 H 11.942011 4.683716 3.643011 2.539145 6.703823 43 H 6.625252 5.171888 4.617364 5.172902 5.919772 44 H 11.413911 6.866893 4.775141 5.184956 7.118381 45 H 4.588770 6.832753 5.972446 6.974388 6.619835 46 H 4.605526 5.574604 4.396605 5.879916 3.792265 47 H 2.671226 8.955808 7.747449 9.034533 8.115552 48 H 2.672554 8.056058 6.631166 8.241811 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946206 4.791464 0.000000 39 H 3.052544 4.605695 2.415215 0.000000 40 H 5.022583 6.229378 5.996732 4.954909 0.000000 41 H 4.444077 6.216198 4.751086 2.506494 4.295010 42 H 6.219128 6.998032 4.581579 5.354631 4.198500 43 H 6.846020 5.664846 6.588541 8.267696 9.343625 44 H 7.141377 8.294930 3.774565 4.628931 6.596040 45 H 7.947526 6.666745 7.464441 9.247007 11.185443 46 H 5.505002 4.936347 4.299024 5.911052 9.446107 47 H 9.679196 8.465207 8.829130 10.685887 13.288399 48 H 7.813017 7.194271 6.398718 7.991260 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425424 7.478776 0.000000 44 H 5.536351 4.164859 9.324065 0.000000 45 H 11.601794 9.278545 2.277349 10.372123 0.000000 46 H 8.396550 7.964878 4.766848 7.606866 4.292404 47 H 13.148104 11.227553 4.714397 11.628696 2.464817 48 H 10.444498 10.192787 6.321588 9.266662 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957921905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 820 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3071 366. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000039 -0.000003114 -0.000001600 2 9 -0.000000001 -0.000002292 -0.000001111 3 9 0.000000227 0.000001184 -0.000001332 4 8 0.000000136 0.000001418 0.000000530 5 7 -0.000000022 -0.000001002 0.000002185 6 7 0.000000055 -0.000000256 -0.000001031 7 7 -0.000000164 0.000000462 0.000003225 8 7 -0.000000135 -0.000000986 0.000004134 9 7 0.000000105 0.000002594 0.000001519 10 6 0.000000028 0.000000065 -0.000000313 11 6 0.000000129 -0.000000406 -0.000001693 12 6 -0.000000244 -0.000001362 0.000000961 13 6 0.000000139 0.000000366 -0.000000352 14 6 0.000000269 0.000000991 -0.000002765 15 6 -0.000000011 -0.000000890 -0.000001470 16 6 -0.000000132 -0.000000876 -0.000000915 17 6 0.000000014 0.000001778 -0.000000439 18 6 0.000000060 -0.000001155 -0.000000863 19 6 0.000000123 -0.000000571 -0.000001226 20 6 0.000000122 0.000002093 -0.000000600 21 6 -0.000000525 -0.000001879 0.000002843 22 6 -0.000000135 -0.000002412 -0.000001111 23 6 0.000000019 0.000000878 -0.000001211 24 6 0.000000014 -0.000000316 -0.000000311 25 6 -0.000000282 -0.000000228 0.000003756 26 6 -0.000000082 -0.000001093 -0.000000342 27 6 0.000000063 0.000001204 0.000000267 28 6 0.000000075 -0.000000254 -0.000000010 29 6 0.000000144 0.000001972 0.000000663 30 6 0.000000069 0.000001183 0.000000652 31 6 -0.000000215 0.000001864 0.000001231 32 1 0.000000049 -0.000001331 -0.000002207 33 1 -0.000000166 -0.000001302 0.000001361 34 1 -0.000000121 -0.000002448 0.000000537 35 1 0.000000202 0.000001874 -0.000002237 36 1 0.000000223 0.000001430 -0.000003014 37 1 0.000000252 0.000000651 -0.000003850 38 1 -0.000000047 0.000001436 0.000001460 39 1 0.000000112 0.000002707 -0.000000031 40 1 0.000000008 -0.000001523 -0.000001613 41 1 0.000000200 0.000003246 -0.000000510 42 1 -0.000000226 -0.000002972 0.000002277 43 1 -0.000000120 -0.000003492 -0.000001013 44 1 -0.000000240 0.000000973 0.000004954 45 1 -0.000000066 -0.000002194 -0.000000814 46 1 0.000000056 0.000001778 0.000000232 47 1 -0.000000087 -0.000000891 0.000000063 48 1 0.000000089 0.000003098 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001449 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 0.000000063 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= 1.14D-11 DEPred=-3.11D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.68373556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02914 -0.00000 0.00000 0.00000 0.00000 3.02914 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01534 D10 -1.02243 0.00000 0.00000 0.00001 0.00001 -1.02242 D11 1.05205 0.00000 0.00000 0.00001 0.00001 1.05205 D12 3.12376 0.00000 0.00000 0.00001 0.00001 3.12377 D13 1.96214 0.00000 0.00000 0.00002 0.00002 1.96216 D14 -2.24657 0.00000 0.00000 0.00002 0.00002 -2.24655 D15 -0.17486 0.00000 0.00000 0.00002 0.00002 -0.17484 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12525 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 -0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12767 0.00000 0.00000 -0.00001 -0.00001 0.12766 D20 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D25 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D27 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00001 -0.00001 -0.00737 D29 3.13990 0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00000 -0.00000 -0.90656 D31 1.24126 0.00000 0.00000 0.00000 0.00000 1.24126 D32 -2.99129 -0.00000 0.00000 -0.00000 -0.00000 -2.99129 D33 -2.97251 0.00000 0.00000 0.00000 0.00000 -2.97251 D34 -0.82469 0.00000 0.00000 0.00000 0.00000 -0.82469 D35 1.22594 0.00000 0.00000 0.00000 0.00000 1.22594 D36 1.18727 -0.00000 0.00000 0.00000 0.00000 1.18727 D37 -2.94810 0.00000 0.00000 0.00000 0.00000 -2.94810 D38 -0.89746 -0.00000 0.00000 0.00000 0.00000 -0.89746 D39 1.29234 -0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94359 -0.00000 0.00000 0.00000 0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 0.00000 0.00000 0.00000 0.00000 -3.03431 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11030 -0.00000 0.00000 -0.00000 -0.00000 1.11030 D55 -0.98979 -0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03472 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 -0.00000 -0.00000 1.86290 D64 -1.27582 -0.00000 0.00000 -0.00000 -0.00000 -1.27582 D65 -2.26157 -0.00000 0.00000 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-0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95251 -0.00000 0.00000 -0.00001 -0.00001 -2.95252 D90 0.18952 -0.00000 0.00000 -0.00001 -0.00001 0.18950 D91 0.19916 -0.00000 0.00000 -0.00001 -0.00001 0.19915 D92 -2.94200 -0.00000 0.00000 -0.00001 -0.00001 -2.94201 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.684070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742417 -1.575312 2.611097 2 9 0 -3.549003 -0.892832 1.752685 3 9 0 -6.948417 -0.977020 -1.461302 4 8 0 -0.786729 0.285421 -1.240549 5 7 0 -2.176563 2.001757 0.771946 6 7 0 1.562164 -1.048766 0.241938 7 7 0 -1.970193 2.735650 -0.340519 8 7 0 -3.793214 3.475033 0.761724 9 7 0 8.674539 0.822566 -1.718225 10 6 0 -1.503634 -0.190096 -0.129161 11 6 0 -0.871359 -1.552369 0.278011 12 6 0 -1.367107 0.826941 1.029325 13 6 0 -2.977652 -0.400927 -0.488538 14 6 0 -0.777684 -2.496313 -0.923324 15 6 0 0.491056 -1.368106 0.894994 16 6 0 -3.933641 -0.747349 0.463661 17 6 0 -3.427269 -0.257160 -1.801620 18 6 0 2.658339 -0.942798 1.073572 19 6 0 -5.271762 -0.946245 0.173260 20 6 0 -4.761823 -0.448896 -2.146717 21 6 0 -3.273774 2.445896 1.406135 22 6 0 2.401157 -1.189187 2.394507 23 6 0 -5.660479 -0.789916 -1.148795 24 6 0 3.961475 -0.574992 0.488685 25 6 0 -2.963021 3.608054 -0.300682 26 6 0 5.147283 -0.667863 1.228122 27 6 0 4.015780 -0.122161 -0.835251 28 6 0 6.361355 -0.307380 0.665634 29 6 0 5.226188 0.239243 -1.407634 30 6 0 6.402982 0.149102 -0.656873 31 6 0 7.661384 0.522253 -1.245552 32 1 0 -1.530179 -1.985205 1.038805 33 1 0 -0.318844 1.128043 1.100265 34 1 0 -1.690819 0.404709 1.980768 35 1 0 -0.106671 -2.071767 -1.670573 36 1 0 -1.762970 -2.646167 -1.370766 37 1 0 -0.385894 -3.465419 -0.607145 38 1 0 -1.007185 1.226939 -1.351394 39 1 0 -2.700807 0.003009 -2.562549 40 1 0 -5.980658 -1.210158 0.947710 41 1 0 -5.109359 -0.338274 -3.166627 42 1 0 -3.640961 1.995481 2.317872 43 1 0 3.078612 -1.157071 3.234632 44 1 0 -3.084641 4.365032 -1.061742 45 1 0 5.127609 -1.037355 2.247930 46 1 0 3.095211 -0.057356 -1.403603 47 1 0 7.278723 -0.382132 1.238619 48 1 0 5.267635 0.592278 -2.431977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542663 4.240033 6.293559 0.000000 5 N 4.969742 3.350237 6.052364 2.987906 0.000000 6 N 2.561670 5.332045 8.679640 3.081415 4.854346 7 N 5.886823 4.476609 6.310530 2.866054 1.348616 8 N 7.035489 4.485520 5.892193 4.818887 2.187283 9 N 9.349407 12.822043 15.728359 9.488535 11.195439 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127208 6.347194 2.385509 3.818291 12 C 3.566919 2.870808 6.372481 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415934 2.829038 14 C 3.956144 4.172815 6.377744 2.799777 5.006340 15 C 1.746747 4.157355 7.813504 2.987880 4.299687 16 C 5.211767 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610055 2.753479 3.645576 18 C 2.536694 6.244581 9.935618 4.328068 5.669008 19 C 6.519902 2.337806 2.341775 4.861211 4.316179 20 C 7.362219 4.107718 2.351574 4.142672 4.605200 21 C 5.809633 3.367930 5.782867 4.225870 1.342880 22 C 1.716806 5.992008 10.115671 5.054772 5.811226 23 C 7.466640 3.589917 1.338452 4.991814 4.860078 24 C 3.983417 7.622729 11.090077 5.126012 6.662986 25 C 7.005426 4.981733 6.184927 4.081603 2.085482 26 C 4.705202 8.714997 12.394940 6.497352 7.808565 27 C 4.970299 8.032266 11.015277 4.836785 6.740862 28 C 6.079881 9.986974 13.495270 7.421594 8.845307 29 C 6.288642 9.395382 12.235325 6.015416 7.915665 30 C 6.759825 10.292405 13.422932 7.214652 8.892831 31 C 8.194244 11.690367 14.688113 8.451434 10.151080 32 H 2.793709 2.403862 6.051799 3.302107 4.047826 33 H 3.273686 3.865684 7.412432 2.531469 2.079011 34 H 3.199755 2.277824 6.434233 3.347908 2.061010 35 H 4.393190 4.995822 6.931937 2.490729 5.181115 36 H 4.824824 4.002505 5.448221 3.092606 5.134733 37 H 3.899060 4.710866 7.070248 3.825005 5.915945 38 H 5.158978 4.537573 6.337803 0.973316 2.544870 39 H 6.411981 4.488120 4.496153 2.343317 3.922842 40 H 6.935412 2.581013 2.606578 5.831135 4.981811 41 H 8.315987 5.190557 2.588100 4.773249 5.439614 42 H 5.661320 2.944528 5.835853 4.871683 2.129410 43 H 2.453881 6.796416 11.073641 6.086780 6.607562 44 H 7.963906 5.981786 6.604993 4.685680 3.126034 45 H 4.432967 8.691936 12.632990 6.992754 8.047711 46 H 4.894655 7.403091 10.085810 3.900454 6.063378 47 H 6.784591 10.851946 14.493273 8.464244 9.762333 48 H 7.113976 9.871680 12.354628 6.178106 8.226047 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029581 2.255001 0.000000 9 N 7.611176 10.902674 12.985784 0.000000 10 C 3.205331 2.970242 4.412372 10.351126 0.000000 11 C 2.485347 4.469578 5.834894 10.037402 1.556069 12 C 3.566354 2.425563 3.601388 10.410750 1.547609 13 C 4.643621 3.297726 4.153476 11.780604 1.531774 14 C 2.987995 5.397701 6.898535 10.049445 2.544865 15 C 1.294501 4.942171 6.467513 8.865515 2.532862 16 C 5.508528 4.078372 4.235218 12.891527 2.562597 17 C 5.449515 3.635217 4.542458 12.150166 2.549901 18 C 1.380016 6.078976 7.825408 6.863330 4.397175 19 C 6.835040 4.971989 4.698946 14.184701 3.855128 20 C 6.786628 4.604007 4.979403 13.503186 3.841003 21 C 6.079006 2.198654 1.320684 12.456284 3.526894 22 C 2.314559 6.480233 7.924087 7.766405 4.755468 23 C 7.359871 5.167314 5.032550 14.436658 4.321898 24 C 2.458056 6.843436 8.752854 5.388561 5.513374 25 C 6.515957 1.322263 1.354851 12.049945 4.072489 26 C 3.737744 8.043818 9.864766 4.831550 6.804791 27 C 2.835342 6.651595 8.744742 4.834893 5.564810 28 C 4.874568 8.926762 10.836566 3.508616 7.905916 29 C 4.219613 7.691469 9.824768 3.511104 6.863624 30 C 5.067176 8.769286 10.818347 2.596150 7.931463 31 C 6.471570 9.923986 11.998162 1.157623 9.260201 32 H 3.327837 4.937876 5.917119 10.937142 2.141790 33 H 3.002235 2.717942 4.206449 9.429642 2.157012 34 H 3.964595 3.301471 3.915741 11.013528 2.200143 35 H 2.736647 5.324755 7.090392 9.246031 2.805021 36 H 4.026042 5.483458 6.792533 11.004291 2.764259 37 H 3.218087 6.405806 7.851975 10.085275 3.493645 38 H 3.784057 2.055593 4.157061 9.697106 1.936053 39 H 5.210019 3.597019 4.929412 11.436042 2.718803 40 H 7.577488 5.771721 5.174024 15.033762 4.716347 41 H 7.525446 5.224008 5.630764 13.908317 4.716929 42 H 6.375692 3.225888 2.152638 13.012968 3.915722 43 H 3.356719 7.309269 8.648333 7.730728 5.766032 44 H 7.252695 2.101676 2.149233 12.298713 4.911057 45 H 4.091031 8.444787 10.107004 5.636524 7.095195 46 H 2.457830 5.881271 8.038458 5.657045 4.774012 47 H 5.840961 9.887199 11.734263 3.484613 8.890303 48 H 4.855241 7.832906 10.030404 3.488476 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171765 3.063570 1.393056 3.865575 4.488801 17 C 3.540496 3.665215 1.395354 3.578479 4.884589 18 C 3.669232 4.397516 5.873517 4.266996 2.215828 19 C 4.443187 4.373027 2.449141 4.878725 5.823139 20 C 4.715153 4.820695 2.436212 4.643487 6.139193 21 C 4.798998 2.529502 3.432473 6.006852 5.383477 22 C 3.914182 4.486458 6.153445 4.777197 2.434961 23 C 5.054975 5.078531 2.790128 5.177288 6.507900 24 C 4.935173 5.536379 7.009760 5.305173 3.583005 25 C 5.598205 3.471375 4.013406 6.513576 6.174338 26 C 6.157038 6.686646 8.308595 6.563321 4.720356 27 C 5.212387 5.775198 7.007568 5.349920 4.119442 28 C 7.349313 7.819724 9.410522 7.634271 5.969770 29 C 6.575056 7.053772 8.279949 6.615459 5.505193 30 C 7.528947 7.979788 9.398253 7.657099 6.297704 31 C 8.912520 9.315662 10.705813 8.968469 7.718096 32 H 1.095536 2.816886 2.633987 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176290 2.632268 34 H 2.720487 1.090097 2.898699 4.205174 3.013695 35 H 2.156734 4.157001 3.525826 1.090357 2.726637 36 H 2.170214 4.240239 2.700905 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754799 3.745029 39 H 3.719524 3.919079 2.131040 3.554163 4.901281 40 H 5.164353 5.043936 3.425742 5.676787 6.473856 41 H 5.594658 5.741794 3.423487 5.334131 6.994424 42 H 4.941555 2.862909 3.749491 6.235376 5.514695 43 H 4.949762 5.344539 7.149271 5.826936 3.494837 44 H 6.458265 4.454276 4.801497 7.240115 7.034436 45 H 6.335096 6.865998 8.578377 6.859875 4.841224 46 H 4.560325 5.158818 6.151020 4.602009 3.712578 47 H 8.289515 8.732470 10.400801 8.605199 6.867507 48 H 7.044913 7.487021 8.529254 6.954230 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765461 0.000000 19 C 1.383641 2.788753 7.981045 0.000000 20 C 2.754820 1.391721 8.103888 2.426868 0.000000 21 C 3.394186 4.197591 6.839869 4.125355 4.818389 22 C 6.637247 7.242010 1.368109 7.991661 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897036 7.742096 1.474970 9.246080 9.113570 25 C 4.527235 4.172316 7.361963 5.128015 4.806493 26 C 9.113391 9.103349 2.508848 10.476008 10.470333 27 C 8.079067 7.506736 2.481873 9.378414 8.881048 28 C 10.306373 10.094902 3.779219 11.661047 11.474077 29 C 9.400935 8.676634 3.761310 10.682302 10.038932 30 C 10.435756 9.905016 4.267205 11.755363 11.279632 31 C 11.788889 11.129912 5.705714 13.093350 12.493651 32 H 2.764002 3.827937 4.316423 3.978448 4.790753 33 H 4.121785 4.472363 3.626667 5.449165 5.724481 34 H 2.942635 4.214237 4.642623 4.232649 5.214963 35 H 4.577635 3.786337 4.055882 5.598633 4.952864 36 H 3.417960 2.943278 5.331437 4.193493 3.797792 37 H 4.595763 4.579264 4.296019 5.552205 5.533394 38 H 3.969431 2.874380 4.901457 5.023337 4.187871 39 H 3.352740 1.083720 6.544950 3.872409 2.150563 40 H 2.153782 3.871281 8.644050 1.082569 3.411826 41 H 3.837792 2.167775 8.870280 3.398654 1.083160 42 H 3.323684 4.700029 7.061370 3.989063 5.211896 43 H 7.551016 8.276483 2.211950 8.896359 9.535872 44 H 5.402231 4.693557 8.106444 5.875235 5.211911 45 H 9.239803 9.497026 2.735937 10.604691 10.837900 46 H 7.305308 6.537667 2.666694 8.560541 7.901804 47 H 11.245046 11.130002 4.657203 12.608247 12.507586 48 H 9.738727 8.759011 4.631821 10.965091 10.087391 21 22 23 24 25 21 C 0.000000 22 C 6.811427 0.000000 23 C 4.763875 8.815009 0.000000 24 C 7.894067 2.538501 9.762660 0.000000 25 C 2.088158 7.684527 5.228548 8.128321 0.000000 26 C 8.980055 3.028769 11.066723 1.400548 9.295038 27 C 8.047131 3.765221 9.704339 1.400289 7.931199 28 C 10.048113 4.410188 12.167559 2.421230 10.159152 29 C 9.221495 4.947474 10.938267 2.420435 8.923977 30 C 10.157306 5.207355 12.109947 2.792413 9.990657 31 C 11.415320 6.621862 13.386680 4.230940 11.103735 32 H 4.775951 4.234026 4.824281 5.696455 5.927208 33 H 3.249908 3.800398 6.104907 4.647095 3.886486 34 H 2.646204 4.410890 5.194179 5.927440 4.133392 35 H 6.317116 4.857265 5.723651 4.842782 6.503514 36 H 5.993565 5.800002 4.322675 6.365264 6.457591 37 H 6.880173 4.686022 5.939103 5.334326 7.534555 38 H 3.771902 5.611260 5.075617 5.596465 3.255610 39 H 4.695364 7.212751 3.374477 7.350518 4.263936 40 H 4.572101 8.505792 2.162048 9.972971 5.820635 41 H 5.659605 9.383929 2.139944 9.782503 5.328594 42 H 1.081186 6.830459 4.884124 8.231056 3.149097 43 H 7.528451 1.079716 9.783708 2.942531 8.467950 44 H 3.131976 8.537505 5.763333 8.743878 1.080287 45 H 9.133722 2.734608 11.312904 2.160692 9.671273 46 H 7.397625 4.023480 8.789976 2.144554 7.166159 47 H 10.926161 5.077211 13.163927 3.406425 11.098844 48 H 9.545820 5.889421 11.089666 3.405707 9.021143 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808798 6.143344 8.076551 7.522083 8.388423 33 H 5.755013 4.908992 6.846489 6.150359 7.016324 34 H 6.962508 6.385360 8.189881 7.704131 8.516577 35 H 6.162582 4.636090 7.099739 5.818015 6.952368 36 H 7.643265 6.328612 8.696063 7.561434 8.660597 37 H 6.466110 5.532101 7.557682 6.772059 7.691299 38 H 6.936977 5.226533 7.792171 6.311391 7.520284 39 H 8.741383 6.936264 9.624983 8.014168 9.302253 40 H 11.144676 10.212320 12.378202 11.543042 12.560924 41 H 11.163385 9.420732 12.093985 10.500054 11.792811 42 H 9.247388 8.547062 10.396124 9.777019 10.636682 43 H 2.923150 4.302705 4.254189 5.302114 5.282171 44 H 9.916556 8.402510 10.679050 9.285023 10.390042 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872824 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339897 3.341171 0.000000 34 H 9.893769 2.573866 1.783483 0.000000 35 H 8.200748 3.061796 4.238082 4.687723 0.000000 36 H 9.943491 2.509401 4.736682 4.532751 1.778523 37 H 9.003765 2.491901 4.900983 4.835081 1.775137 38 H 8.697809 4.037875 2.548376 3.499531 3.434277 39 H 10.458446 4.277045 4.511724 4.671528 3.439456 40 H 13.925408 4.518380 6.127528 4.698695 6.488567 41 H 12.943065 5.762688 6.580690 6.223674 5.501824 42 H 11.942001 4.683724 3.643003 2.539143 6.703835 43 H 6.625253 5.171888 4.617357 5.172891 5.919775 44 H 11.413930 6.866888 4.775144 5.184956 7.118382 45 H 4.588770 6.832755 5.972431 6.974373 6.619846 46 H 4.605526 5.574602 4.396623 5.879927 3.792251 47 H 2.671226 8.955810 7.747438 9.034522 8.115560 48 H 2.672554 8.056056 6.631179 8.241819 6.046490 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791464 0.000000 39 H 3.052543 4.605694 2.415213 0.000000 40 H 5.022584 6.229379 5.996729 4.954909 0.000000 41 H 4.444076 6.216197 4.751084 2.506494 4.295010 42 H 6.219148 6.998043 4.581587 5.354656 4.198530 43 H 6.846022 5.664850 6.588541 8.267695 9.343619 44 H 7.141374 8.294929 3.774566 4.628930 6.596026 45 H 7.947535 6.666758 7.464439 9.247008 11.185439 46 H 5.504992 4.936328 4.299045 5.911059 9.446112 47 H 9.679202 8.465215 8.829131 10.685889 13.288396 48 H 7.813009 7.194256 6.398736 7.991268 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138594 0.000000 43 H 10.425422 7.478750 0.000000 44 H 5.536345 4.164859 9.324062 0.000000 45 H 11.601795 9.278513 2.277345 10.372114 0.000000 46 H 8.396555 7.964893 4.766851 7.606902 4.292404 47 H 13.148106 11.227525 4.714396 11.628694 2.464816 48 H 10.444504 10.192798 6.321590 9.266700 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956583451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3080 376. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000039 -0.000002836 -0.000001657 2 9 -0.000000100 -0.000002238 -0.000001135 3 9 0.000000142 0.000001165 -0.000001369 4 8 -0.000000000 0.000001251 0.000000423 5 7 0.000000085 -0.000000864 0.000002683 6 7 0.000000052 -0.000000125 -0.000001162 7 7 -0.000000414 0.000000142 0.000003086 8 7 -0.000000665 -0.000001601 0.000003610 9 7 0.000000051 0.000002641 0.000001491 10 6 -0.000000032 -0.000000011 -0.000000228 11 6 0.000000110 -0.000000490 -0.000001678 12 6 -0.000000272 -0.000001265 0.000001008 13 6 0.000000109 0.000000314 -0.000000563 14 6 0.000000244 0.000001032 -0.000002753 15 6 -0.000000104 -0.000001161 -0.000001370 16 6 -0.000000040 -0.000000868 -0.000000975 17 6 0.000000194 0.000001796 -0.000000208 18 6 0.000000054 -0.000001032 -0.000000753 19 6 0.000000212 -0.000000568 -0.000001091 20 6 0.000000130 0.000002093 -0.000000647 21 6 -0.000000316 -0.000001910 0.000002754 22 6 -0.000000075 -0.000002677 -0.000001066 23 6 0.000000034 0.000000881 -0.000001176 24 6 0.000000002 -0.000000252 -0.000000322 25 6 0.000000125 0.000000636 0.000004224 26 6 -0.000000089 -0.000001178 -0.000000290 27 6 0.000000026 0.000001254 0.000000270 28 6 0.000000105 -0.000000347 0.000000166 29 6 -0.000000035 0.000002035 0.000000584 30 6 -0.000000064 0.000001196 0.000000692 31 6 0.000000146 0.000001849 0.000001127 32 1 0.000000126 -0.000001316 -0.000002285 33 1 -0.000000155 -0.000001322 0.000001391 34 1 -0.000000099 -0.000002363 0.000000465 35 1 0.000000208 0.000001870 -0.000002252 36 1 0.000000246 0.000001453 -0.000003001 37 1 0.000000256 0.000000642 -0.000003852 38 1 -0.000000032 0.000001446 0.000001448 39 1 0.000000134 0.000002716 -0.000000039 40 1 -0.000000013 -0.000001522 -0.000001612 41 1 0.000000176 0.000003237 -0.000000555 42 1 -0.000000212 -0.000002944 0.000002193 43 1 -0.000000103 -0.000003523 -0.000001048 44 1 -0.000000233 0.000000991 0.000004931 45 1 -0.000000065 -0.000002271 -0.000000843 46 1 0.000000051 0.000001832 0.000000235 47 1 -0.000000031 -0.000000954 0.000000046 48 1 0.000000094 0.000003168 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000100 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.64D-11 DEPred=-9.68D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.28782091D-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= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08034 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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-3.13219 D102 0.02411 0.00000 0.00000 0.00001 0.00001 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00001 0.00001 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00001 -0.00001 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000038 0.000004 NO Predicted change in Energy=-6.819540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575293 2.611116 2 9 0 -3.549018 -0.892822 1.752690 3 9 0 -6.948404 -0.977019 -1.461325 4 8 0 -0.786720 0.285419 -1.240528 5 7 0 -2.176566 2.001764 0.771951 6 7 0 1.562165 -1.048765 0.241948 7 7 0 -1.970169 2.735667 -0.340503 8 7 0 -3.793254 3.475000 0.761666 9 7 0 8.674529 0.822570 -1.718251 10 6 0 -1.503631 -0.190093 -0.129143 11 6 0 -0.871358 -1.552365 0.278036 12 6 0 -1.367114 0.826948 1.029341 13 6 0 -2.977647 -0.400926 -0.488530 14 6 0 -0.777687 -2.496316 -0.923293 15 6 0 0.491060 -1.368100 0.895013 16 6 0 -3.933644 -0.747344 0.463662 17 6 0 -3.427253 -0.257163 -1.801617 18 6 0 2.658344 -0.942795 1.073577 19 6 0 -5.271763 -0.946239 0.173251 20 6 0 -4.761804 -0.448899 -2.146724 21 6 0 -3.273817 2.445872 1.406093 22 6 0 2.401169 -1.189177 2.394515 23 6 0 -5.660469 -0.789915 -1.148808 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963015 3.608050 -0.300701 26 6 0 5.147297 -0.667923 1.228095 27 6 0 4.015768 -0.122105 -0.835235 28 6 0 6.361367 -0.307439 0.665601 29 6 0 5.226174 0.239300 -1.407623 30 6 0 6.402979 0.149102 -0.656887 31 6 0 7.661379 0.522253 -1.245571 32 1 0 -1.530176 -1.985195 1.038835 33 1 0 -0.318852 1.128050 1.100287 34 1 0 -1.690833 0.404720 1.980783 35 1 0 -0.106675 -2.071777 -1.670546 36 1 0 -1.762974 -2.646171 -1.370732 37 1 0 -0.385900 -3.465422 -0.607108 38 1 0 -1.007170 1.226938 -1.351375 39 1 0 -2.700784 0.003003 -2.562541 40 1 0 -5.980667 -1.210149 0.947695 41 1 0 -5.109332 -0.338280 -3.166637 42 1 0 -3.641031 1.995443 2.317812 43 1 0 3.078630 -1.157053 3.234635 44 1 0 -3.084619 4.365031 -1.061761 45 1 0 5.127632 -1.037464 2.247884 46 1 0 3.095190 -0.057258 -1.403567 47 1 0 7.278744 -0.382236 1.238565 48 1 0 5.267611 0.592379 -2.431952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429354 0.000000 3 F 8.723051 4.678975 0.000000 4 O 4.542654 4.240034 6.293556 0.000000 5 N 4.969748 3.350239 6.052364 2.987906 0.000000 6 N 2.561670 5.332058 8.679636 3.081403 4.854353 7 N 5.886817 4.476622 6.310555 2.866061 1.348617 8 N 7.035506 4.485493 5.892125 4.818864 2.187284 9 N 9.349405 12.822055 15.728337 9.488519 11.195439 10 C 3.804285 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347196 2.385509 3.818292 12 C 3.566924 2.870809 6.372481 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415932 2.829039 14 C 3.956145 4.172811 6.377734 2.799781 5.006340 15 C 1.746747 4.157370 7.813508 2.987872 4.299692 16 C 5.211786 1.353031 3.584286 3.724781 3.277189 17 C 6.212562 3.612753 3.610055 2.753476 3.645576 18 C 2.536693 6.244601 9.935619 4.328055 5.669018 19 C 6.519924 2.337805 2.341775 4.861210 4.316180 20 C 7.362227 4.107718 2.351574 4.142669 4.605200 21 C 5.809654 3.367898 5.782807 4.225850 1.342881 22 C 1.716806 5.992036 10.115683 5.054761 5.811237 23 C 7.466656 3.589917 1.338451 4.991811 4.860079 24 C 3.983416 7.622747 11.090071 5.125999 6.662994 25 C 7.005429 4.981732 6.184919 4.081594 2.085483 26 C 4.705203 8.715026 12.394939 6.497347 7.808602 27 C 4.970296 8.032269 11.015260 4.836759 6.740836 28 C 6.079880 9.987000 13.495264 7.421588 8.845339 29 C 6.288639 9.395385 12.235304 6.015393 7.915642 30 C 6.759823 10.292419 13.422917 7.214638 8.892835 31 C 8.194242 11.690380 14.688094 8.451420 10.151084 32 H 2.793711 2.403870 6.051811 3.302107 4.047826 33 H 3.273681 3.865686 7.412431 2.531471 2.079010 34 H 3.199771 2.277826 6.434234 3.347909 2.061010 35 H 4.393188 4.995819 6.931921 2.490733 5.181117 36 H 4.824825 4.002493 5.448207 3.092611 5.134730 37 H 3.899061 4.710863 7.070240 3.825008 5.915945 38 H 5.158967 4.537575 6.337805 0.973316 2.544868 39 H 6.411978 4.488120 4.496153 2.343313 3.922842 40 H 6.935439 2.581013 2.606577 5.831134 4.981813 41 H 8.315993 5.190557 2.588100 4.773245 5.439614 42 H 5.661352 2.944470 5.835762 4.871658 2.129410 43 H 2.453882 6.796447 11.073656 6.086768 6.607573 44 H 7.963904 5.981790 6.604997 4.685673 3.126034 45 H 4.432968 8.691973 12.632994 6.992754 8.047770 46 H 4.894650 7.403082 10.085786 3.900415 6.063321 47 H 6.784592 10.851979 14.493271 8.464241 9.762380 48 H 7.113973 9.871676 12.354600 6.178077 8.226003 6 7 8 9 10 6 N 0.000000 7 N 5.209468 0.000000 8 N 7.029585 2.255001 0.000000 9 N 7.611176 10.902647 12.985799 0.000000 10 C 3.205329 2.970253 4.412349 10.351121 0.000000 11 C 2.485347 4.469586 5.834876 10.037402 1.556069 12 C 3.566365 2.425563 3.601387 10.410757 1.547610 13 C 4.643617 3.297747 4.153433 11.780592 1.531774 14 C 2.987992 5.397713 6.898503 10.049445 2.544864 15 C 1.294501 4.942170 6.467514 8.865514 2.532862 16 C 5.508532 4.078392 4.235175 12.891525 2.562598 17 C 5.449503 3.635241 4.542402 12.150141 2.549900 18 C 1.380016 6.078967 7.825428 6.863330 4.397174 19 C 6.835042 4.972011 4.698891 14.184694 3.855129 20 C 6.786618 4.604033 4.979338 13.503158 3.841003 21 C 6.079016 2.198654 1.320684 12.456308 3.526871 22 C 2.314560 6.480225 7.924117 7.766403 4.755469 23 C 7.359867 5.167339 5.032485 14.436639 4.321898 24 C 2.458056 6.843423 8.752875 5.388561 5.513372 25 C 6.515953 1.322263 1.354851 12.049929 4.072484 26 C 3.737740 8.043833 9.864827 4.831551 6.804797 27 C 2.835347 6.651546 8.744718 4.834892 5.564797 28 C 4.874565 8.926770 10.836623 3.508617 7.905921 29 C 4.219616 7.691420 9.824747 3.511103 6.863612 30 C 5.067176 8.769266 10.818367 2.596150 7.931460 31 C 6.471570 9.923964 11.998180 1.157623 9.260198 32 H 3.327837 4.937885 5.917101 10.937142 2.141791 33 H 3.002248 2.717933 4.206460 9.429654 2.157013 34 H 3.964613 3.301471 3.915743 11.013545 2.200144 35 H 2.736643 5.324766 7.090364 9.246029 2.805021 36 H 4.026040 5.483473 6.792488 11.004291 2.764258 37 H 3.218087 6.405816 7.851946 10.085281 3.493644 38 H 3.784044 2.055599 4.157041 9.697083 1.936054 39 H 5.210001 3.597040 4.929362 11.436008 2.718802 40 H 7.577495 5.771742 5.173974 15.033761 4.716348 41 H 7.525431 5.224033 5.630695 13.908279 4.716928 42 H 6.375709 3.225888 2.152638 13.013011 3.915691 43 H 3.356720 7.309258 8.648369 7.730723 5.766033 44 H 7.252685 2.101675 2.149234 12.298682 4.911054 45 H 4.091022 8.444824 10.107096 5.636527 7.095206 46 H 2.457840 5.881190 8.038392 5.657044 4.773988 47 H 5.840957 9.887222 11.734344 3.484614 8.890313 48 H 4.855247 7.832834 10.030352 3.488474 7.194783 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519899 2.530894 0.000000 14 C 1.530689 3.899268 3.069121 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393057 3.865568 4.488809 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397529 5.873516 4.266993 2.215827 19 C 4.443190 4.373028 2.449141 4.878716 5.823147 20 C 4.715154 4.820695 2.436212 4.643479 6.139192 21 C 4.798981 2.529501 3.432429 6.006823 5.383482 22 C 3.914182 4.486470 6.153450 4.777195 2.434962 23 C 5.054978 5.078531 2.790128 5.177279 6.507904 24 C 4.935173 5.536392 7.009757 5.305171 3.583005 25 C 5.598201 3.471374 4.013400 6.513568 6.174336 26 C 6.157033 6.686680 8.308598 6.563301 4.720353 27 C 5.212391 5.775185 7.007553 5.349939 4.119445 28 C 7.349310 7.819754 9.410523 7.634256 5.969768 29 C 6.575059 7.053763 8.279933 6.615476 5.505195 30 C 7.528947 7.979798 9.398245 7.657099 6.297704 31 C 8.912520 9.315672 10.705803 8.968470 7.718096 32 H 1.095536 2.816883 2.633994 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176295 2.632273 34 H 2.720490 1.090097 2.898700 4.205175 3.013709 35 H 2.156734 4.157006 3.525817 1.090357 2.726635 36 H 2.170214 4.240237 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724736 38 H 3.224586 2.440771 2.697633 3.754803 3.745020 39 H 3.719523 3.919079 2.131040 3.554157 4.901272 40 H 5.164358 5.043937 3.425743 5.676779 6.473868 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941530 2.862908 3.749429 6.235335 5.514704 43 H 4.949763 5.344550 7.149278 5.826935 3.494838 44 H 6.458263 4.454275 4.801498 7.240110 7.034432 45 H 6.335085 6.866047 8.578385 6.859840 4.841217 46 H 4.560333 5.158781 6.150996 4.602048 3.712583 47 H 8.289510 8.732511 10.400805 8.605175 6.867504 48 H 7.044920 7.486998 8.529233 6.954259 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765451 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394139 4.197540 6.839895 4.125301 4.818331 22 C 6.637264 7.242008 1.368109 7.991679 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742082 1.474970 9.246083 9.113557 25 C 4.527232 4.172306 7.361964 5.128011 4.806483 26 C 9.113405 9.103340 2.508848 10.476019 10.470323 27 C 8.079060 7.506711 2.481873 9.378405 8.881024 28 C 10.306384 10.094889 3.779219 11.661055 11.474063 29 C 9.400928 8.676607 3.761310 10.682292 10.038904 30 C 10.435757 9.904995 4.267204 11.755361 11.279610 31 C 11.788889 11.129889 5.705713 13.093345 12.493626 32 H 2.764011 3.827945 4.316423 3.978460 4.790763 33 H 4.121786 4.472363 3.626680 5.449166 5.724481 34 H 2.942637 4.214237 4.642646 4.232650 5.214963 35 H 4.577626 3.786324 4.055877 5.598621 4.952849 36 H 3.417946 2.943271 5.331434 4.193477 3.797782 37 H 4.595757 4.579258 4.296018 5.552198 5.533387 38 H 3.969434 2.874383 4.901442 5.023339 4.187874 39 H 3.352741 1.083720 6.544933 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323609 4.699961 7.061409 3.988975 5.211816 43 H 7.551036 8.276482 2.211949 8.896380 9.535876 44 H 5.402235 4.693556 8.106437 5.875240 5.211911 45 H 9.239824 9.497020 2.735935 10.604709 10.837894 46 H 7.305291 6.537635 2.666694 8.560523 7.901774 47 H 11.245062 11.129992 4.657203 12.608260 12.507575 48 H 9.738713 8.758979 4.631820 10.965073 10.087357 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763816 8.815019 0.000000 24 C 7.894096 2.538500 9.762654 0.000000 25 C 2.088158 7.684533 5.228541 8.128319 0.000000 26 C 8.980120 3.028772 11.066723 1.400548 9.295070 27 C 8.047118 3.765217 9.704322 1.400289 7.931154 28 C 10.048175 4.410189 12.167555 2.421230 10.159178 29 C 9.221486 4.947469 10.938248 2.420434 8.923933 30 C 10.157333 5.207352 12.109934 2.792413 9.990647 31 C 11.415347 6.621859 13.386664 4.230940 11.103723 32 H 4.775931 4.234028 4.824292 5.696455 5.927207 33 H 3.249922 3.800405 6.104908 4.647110 3.886485 34 H 2.646206 4.410914 5.194180 5.927462 4.133393 35 H 6.317092 4.857261 5.723636 4.842777 6.503506 36 H 5.993522 5.800001 4.322661 6.365261 6.457580 37 H 6.880148 4.686020 5.939095 5.334326 7.534548 38 H 3.771885 5.611246 5.075620 5.596448 3.255601 39 H 4.695320 7.212741 3.374477 7.350495 4.263924 40 H 4.572051 8.505816 2.162048 9.972981 5.820632 41 H 5.659548 9.383926 2.139944 9.782484 5.328582 42 H 1.081186 6.830511 4.884036 8.231099 3.149098 43 H 7.528494 1.079716 9.783722 2.942528 8.467956 44 H 3.131976 8.537502 5.763337 8.743865 1.080287 45 H 9.133816 2.734615 11.312910 2.160692 9.671332 46 H 7.397574 4.023473 8.789952 2.144554 7.166076 47 H 10.926244 5.077214 13.163927 3.406426 11.098890 48 H 9.545785 5.889415 11.089640 3.405707 9.021070 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076548 7.522088 8.388423 33 H 5.755053 4.908978 6.846525 6.150350 7.016338 34 H 6.962551 6.385358 8.189920 7.704131 8.516597 35 H 6.162560 4.636109 7.099721 5.818031 6.952366 36 H 7.643246 6.328628 8.696048 7.561448 8.660595 37 H 6.466084 5.532133 7.557662 6.772087 7.691302 38 H 6.936976 5.226493 7.792166 6.311353 7.520263 39 H 8.741364 6.936232 9.624960 8.014134 9.302224 40 H 11.144694 10.212316 12.378217 11.543037 12.560928 41 H 11.163368 9.420702 12.093963 10.500020 11.792781 42 H 9.247471 8.547063 10.396203 9.777026 10.636726 43 H 2.923156 4.302695 4.254191 5.302104 5.282166 44 H 9.916577 8.402452 10.679064 9.284964 10.390019 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339911 3.341165 0.000000 34 H 9.893787 2.573863 1.783483 0.000000 35 H 8.200747 3.061796 4.238093 4.687728 0.000000 36 H 9.943490 2.509402 4.736684 4.532746 1.778523 37 H 9.003770 2.491900 4.900988 4.835083 1.775137 38 H 8.697788 4.037876 2.548374 3.499530 3.434281 39 H 10.458415 4.277051 4.511723 4.671527 3.439443 40 H 13.925410 4.518392 6.127529 4.698697 6.488557 41 H 12.943032 5.762698 6.580689 6.223674 5.501807 42 H 11.942046 4.683693 3.643023 2.539146 6.703801 43 H 6.625248 5.171891 4.617361 5.172915 5.919771 44 H 11.413904 6.866890 4.775140 5.184957 7.118375 45 H 4.588771 6.832745 5.972489 6.974432 6.619809 46 H 4.605526 5.574611 4.396581 5.879903 3.792295 47 H 2.671225 8.955805 7.747486 9.034572 8.115533 48 H 2.672553 8.056063 6.631155 8.241806 6.046520 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052543 4.605689 2.415216 0.000000 40 H 5.022568 6.229373 5.996731 4.954909 0.000000 41 H 4.444069 6.216190 4.751086 2.506494 4.295010 42 H 6.219087 6.998006 4.581567 5.354599 4.198445 43 H 6.846022 5.664850 6.588526 8.267685 9.343649 44 H 7.141370 8.294925 3.774559 4.628926 6.596032 45 H 7.947501 6.666708 7.464448 9.246992 11.185465 46 H 5.505026 4.936387 4.298982 5.911021 9.446098 47 H 9.679179 8.465182 8.829134 10.685869 13.288417 48 H 7.813035 7.194302 6.398686 7.991229 11.882545 41 42 43 44 45 41 H 0.000000 42 H 6.138514 0.000000 43 H 10.425421 7.478813 0.000000 44 H 5.536344 4.164860 9.324059 0.000000 45 H 11.601782 9.278625 2.277365 10.372164 0.000000 46 H 8.396522 7.964856 4.766838 7.606807 4.292403 47 H 13.148086 11.227628 4.714403 11.628729 2.464818 48 H 10.444464 10.192779 6.321579 9.266610 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5964790701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1314 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2292 2154. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000003159 -0.000001610 2 9 0.000000025 -0.000002296 -0.000001058 3 9 0.000000087 0.000001155 -0.000001398 4 8 0.000000101 0.000001496 0.000000481 5 7 -0.000000685 -0.000001261 0.000001879 6 7 0.000000012 -0.000000274 -0.000000811 7 7 0.000000242 0.000000463 0.000003318 8 7 0.000000118 -0.000000809 0.000004342 9 7 0.000000006 0.000002403 0.000001579 10 6 0.000000013 0.000000091 -0.000000200 11 6 0.000000065 -0.000000282 -0.000001778 12 6 0.000000035 -0.000001370 0.000000921 13 6 -0.000000104 0.000000322 -0.000000253 14 6 0.000000189 0.000000934 -0.000002764 15 6 0.000000136 -0.000000779 -0.000001509 16 6 0.000000232 -0.000000803 -0.000001054 17 6 0.000000037 0.000001798 -0.000000474 18 6 0.000000107 -0.000001144 -0.000000816 19 6 -0.000000162 -0.000000602 -0.000001413 20 6 0.000000188 0.000002113 -0.000000694 21 6 -0.000000217 -0.000001775 0.000002803 22 6 -0.000000096 -0.000002406 -0.000001165 23 6 0.000000183 0.000000883 -0.000000933 24 6 0.000000031 -0.000000383 -0.000000315 25 6 -0.000000609 -0.000000525 0.000003767 26 6 -0.000000092 -0.000000958 -0.000000447 27 6 0.000000047 0.000001167 0.000000241 28 6 -0.000000138 -0.000000387 0.000000110 29 6 0.000000062 0.000001943 0.000000714 30 6 0.000000027 0.000001077 0.000000646 31 6 0.000000064 0.000002237 0.000001058 32 1 -0.000000033 -0.000001327 -0.000002157 33 1 -0.000000150 -0.000001250 0.000001392 34 1 -0.000000185 -0.000002459 0.000000554 35 1 0.000000240 0.000001894 -0.000002255 36 1 0.000000262 0.000001385 -0.000003002 37 1 0.000000291 0.000000649 -0.000003882 38 1 0.000000022 0.000001461 0.000001501 39 1 0.000000087 0.000002718 0.000000002 40 1 0.000000065 -0.000001532 -0.000001553 41 1 0.000000199 0.000003241 -0.000000525 42 1 -0.000000337 -0.000002951 0.000002174 43 1 -0.000000124 -0.000003496 -0.000001040 44 1 -0.000000290 0.000000985 0.000004972 45 1 -0.000000033 -0.000002205 -0.000000751 46 1 0.000000082 0.000001815 0.000000224 47 1 -0.000000031 -0.000000924 0.000000107 48 1 0.000000086 0.000003128 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000081 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= 1.05D-11 DEPred=-6.82D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.48566576D-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= 2.99135051D-03 Quartic linear search produced a step of -0.62221. Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.625517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575307 2.611105 2 9 0 -3.549013 -0.892823 1.752687 3 9 0 -6.948409 -0.977029 -1.461318 4 8 0 -0.786726 0.285424 -1.240538 5 7 0 -2.176568 2.001762 0.771950 6 7 0 1.562164 -1.048760 0.241943 7 7 0 -1.970188 2.735659 -0.340510 8 7 0 -3.793231 3.475025 0.761707 9 7 0 8.674536 0.822561 -1.718240 10 6 0 -1.503634 -0.190092 -0.129152 11 6 0 -0.871358 -1.552364 0.278022 12 6 0 -1.367113 0.826946 1.029334 13 6 0 -2.977650 -0.400926 -0.488535 14 6 0 -0.777684 -2.496310 -0.923310 15 6 0 0.491058 -1.368100 0.895003 16 6 0 -3.933644 -0.747346 0.463660 17 6 0 -3.427261 -0.257165 -1.801621 18 6 0 2.658342 -0.942796 1.073574 19 6 0 -5.271763 -0.946244 0.173253 20 6 0 -4.761812 -0.448904 -2.146724 21 6 0 -3.273793 2.445890 1.406123 22 6 0 2.401164 -1.189187 2.394510 23 6 0 -5.660473 -0.789922 -1.148805 24 6 0 3.961477 -0.574992 0.488684 25 6 0 -2.963021 3.608057 -0.300685 26 6 0 5.147290 -0.667885 1.228111 27 6 0 4.015776 -0.122140 -0.835245 28 6 0 6.361361 -0.307404 0.665620 29 6 0 5.226183 0.239263 -1.407631 30 6 0 6.402981 0.149099 -0.656881 31 6 0 7.661383 0.522248 -1.245563 32 1 0 -1.530178 -1.985199 1.038818 33 1 0 -0.318851 1.128049 1.100278 34 1 0 -1.690829 0.404714 1.980775 35 1 0 -0.106673 -2.071766 -1.670562 36 1 0 -1.762971 -2.646167 -1.370751 37 1 0 -0.385894 -3.465416 -0.607129 38 1 0 -1.007181 1.226942 -1.351384 39 1 0 -2.700794 0.003002 -2.562547 40 1 0 -5.980663 -1.210156 0.947700 41 1 0 -5.109343 -0.338287 -3.166636 42 1 0 -3.640990 1.995469 2.317852 43 1 0 3.078622 -1.157072 3.234632 44 1 0 -3.084634 4.365037 -1.061744 45 1 0 5.127620 -1.037395 2.247912 46 1 0 3.095203 -0.057319 -1.403589 47 1 0 7.278733 -0.382174 1.238596 48 1 0 5.267626 0.592314 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542661 4.240034 6.293558 0.000000 5 N 4.969751 3.350234 6.052367 2.987906 0.000000 6 N 2.561670 5.332053 8.679637 3.081409 4.854350 7 N 5.886826 4.476611 6.310542 2.866057 1.348616 8 N 7.035502 4.485508 5.892179 4.818880 2.187283 9 N 9.349407 12.822052 15.728348 9.488529 11.195447 10 C 3.804288 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818292 12 C 3.566927 2.870807 6.372483 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956143 4.172816 6.377736 2.799779 5.006340 15 C 1.746748 4.157365 7.813505 2.987877 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277187 17 C 6.212561 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244593 9.935619 4.328064 5.669017 19 C 6.519915 2.337805 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605205 21 C 5.809648 3.367916 5.782854 4.225864 1.342880 22 C 1.716806 5.992026 10.115678 5.054769 5.811238 23 C 7.466648 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622741 11.090074 5.126007 6.662995 25 C 7.005433 4.981731 6.184933 4.081601 2.085482 26 C 4.705203 8.715013 12.394940 6.497351 7.808585 27 C 4.970298 8.032271 11.015269 4.836775 6.740858 28 C 6.079881 9.986989 13.495268 7.421592 8.845326 29 C 6.288641 9.395387 12.235315 6.015407 7.915662 30 C 6.759824 10.292415 13.422925 7.214647 8.892839 31 C 8.194244 11.690377 14.688104 8.451429 10.151089 32 H 2.793710 2.403870 6.051803 3.302107 4.047826 33 H 3.273689 3.865683 7.412433 2.531471 2.079010 34 H 3.199769 2.277822 6.434234 3.347908 2.061010 35 H 4.393188 4.995822 6.931925 2.490731 5.181116 36 H 4.824823 4.002502 5.448210 3.092610 5.134732 37 H 3.899057 4.710869 7.070241 3.825006 5.915945 38 H 5.158977 4.537573 6.337804 0.973316 2.544870 39 H 6.411980 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981811 41 H 8.315990 5.190556 2.588100 4.773247 5.439620 42 H 5.661339 2.944504 5.835829 4.871675 2.129410 43 H 2.453881 6.796436 11.073650 6.086778 6.607576 44 H 7.963911 5.981786 6.605004 4.685679 3.126034 45 H 4.432968 8.691956 12.632993 6.992755 8.047739 46 H 4.894653 7.403090 10.085799 3.900440 6.063362 47 H 6.784592 10.851964 14.493273 8.464243 9.762358 48 H 7.113975 9.871682 12.354615 6.178096 8.226036 6 7 8 9 10 6 N 0.000000 7 N 5.209472 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611176 10.902671 12.985797 0.000000 10 C 3.205330 2.970246 4.412365 10.351126 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566360 2.425563 3.601388 10.410759 1.547609 13 C 4.643619 3.297735 4.153465 11.780600 1.531774 14 C 2.987994 5.397706 6.898525 10.049442 2.544864 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508531 4.078379 4.235205 12.891528 2.562598 17 C 5.449508 3.635231 4.542447 12.150154 2.549900 18 C 1.380016 6.078977 7.825420 6.863330 4.397176 19 C 6.835042 4.971998 4.698931 14.184699 3.855129 20 C 6.786622 4.604022 4.979391 13.503173 3.841003 21 C 6.079011 2.198654 1.320684 12.456300 3.526887 22 C 2.314559 6.480237 7.924106 7.766405 4.755471 23 C 7.359869 5.167327 5.032536 14.436649 4.321898 24 C 2.458056 6.843436 8.752866 5.388561 5.513375 25 C 6.515956 1.322263 1.354851 12.049945 4.072489 26 C 3.737742 8.043828 9.864794 4.831551 6.804795 27 C 2.835343 6.651582 8.744738 4.834893 5.564806 28 C 4.874567 8.926771 10.836593 3.508616 7.905920 29 C 4.219613 7.691456 9.824765 3.511104 6.863621 30 C 5.067175 8.769284 10.818360 2.596150 7.931463 31 C 6.471570 9.923984 11.998175 1.157623 9.260202 32 H 3.327838 4.937879 5.917114 10.937141 2.141791 33 H 3.002243 2.717939 4.206452 9.429655 2.157013 34 H 3.964605 3.301471 3.915741 11.013542 2.200143 35 H 2.736646 5.324759 7.090383 9.246028 2.805021 36 H 4.026041 5.483464 6.792519 11.004288 2.764259 37 H 3.218086 6.405810 7.851966 10.085271 3.493644 38 H 3.784052 2.055596 4.157055 9.697100 1.936053 39 H 5.210008 3.597033 4.929404 11.436025 2.718803 40 H 7.577492 5.771729 5.174009 15.033763 4.716348 41 H 7.525436 5.224024 5.630753 13.908297 4.716928 42 H 6.375700 3.225888 2.152638 13.012991 3.915712 43 H 3.356720 7.309274 8.648356 7.730728 5.766036 44 H 7.252691 2.101676 2.149233 12.298707 4.911058 45 H 4.091028 8.444805 10.107043 5.636525 7.095201 46 H 2.457832 5.881245 8.038438 5.657044 4.774004 47 H 5.840960 9.887214 11.734300 3.484614 8.890309 48 H 4.855243 7.832884 10.030390 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865572 4.488806 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878720 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798994 2.529501 3.432461 6.006843 5.383481 22 C 3.914182 4.486470 6.153450 4.777194 2.434962 23 C 5.054975 5.078532 2.790128 5.177281 6.507901 24 C 4.935173 5.536389 7.009760 5.305171 3.583005 25 C 5.598205 3.471375 4.013408 6.513575 6.174339 26 C 6.157036 6.686664 8.308597 6.563312 4.720356 27 C 5.212388 5.775198 7.007563 5.349925 4.119443 28 C 7.349312 7.819741 9.410523 7.634263 5.969770 29 C 6.575056 7.053774 8.279943 6.615463 5.505193 30 C 7.528947 7.979797 9.398250 7.657097 6.297704 31 C 8.912520 9.315672 10.705810 8.968467 7.718096 32 H 1.095536 2.816884 2.633990 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632272 34 H 2.720488 1.090097 2.898699 4.205174 3.013703 35 H 2.156734 4.157003 3.525820 1.090357 2.726637 36 H 2.170214 4.240238 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697631 3.754801 3.745026 39 H 3.719520 3.919081 2.131040 3.554154 4.901274 40 H 5.164356 5.043936 3.425743 5.676783 6.473863 41 H 5.594655 5.741796 3.423487 5.334121 6.994420 42 H 4.941548 2.862908 3.749472 6.235363 5.514701 43 H 4.949762 5.344552 7.149277 5.826933 3.494838 44 H 6.458266 4.454276 4.801501 7.240115 7.034436 45 H 6.335092 6.866022 8.578381 6.859861 4.841222 46 H 4.560327 5.158808 6.151011 4.602021 3.712579 47 H 8.289514 8.732492 10.400804 8.605188 6.867506 48 H 7.044915 7.487018 8.529246 6.954238 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394171 4.197580 6.839884 4.125340 4.818377 22 C 6.637258 7.242010 1.368108 7.991672 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742090 1.474970 9.246083 9.113564 25 C 4.527236 4.172321 7.361968 5.128018 4.806500 26 C 9.113400 9.103345 2.508848 10.476014 10.470328 27 C 8.079066 7.506724 2.481873 9.378411 8.881036 28 C 10.306380 10.094896 3.779220 11.661052 11.474070 29 C 9.400934 8.676621 3.761310 10.682299 10.038918 30 C 10.435758 9.905006 4.267205 11.755363 11.279621 31 C 11.788891 11.129901 5.705714 13.093349 12.493639 32 H 2.764007 3.827938 4.316423 3.978454 4.790755 33 H 4.121785 4.472365 3.626678 5.449166 5.724483 34 H 2.942635 4.214237 4.642638 4.232649 5.214964 35 H 4.577630 3.786325 4.055880 5.598626 4.952851 36 H 3.417953 2.943270 5.331435 4.193484 3.797782 37 H 4.595761 4.579257 4.296015 5.552202 5.533385 38 H 3.969431 2.874383 4.901454 5.023338 4.187873 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323659 4.700011 7.061389 3.989036 5.211876 43 H 7.551029 8.276484 2.211950 8.896372 9.535875 44 H 5.402234 4.693566 8.106445 5.875241 5.211923 45 H 9.239815 9.497023 2.735937 10.604701 10.837897 46 H 7.305302 6.537653 2.666694 8.560534 7.901789 47 H 11.245055 11.129997 4.657203 12.608255 12.507580 48 H 9.738723 8.758996 4.631821 10.965084 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763862 8.815015 0.000000 24 C 7.894083 2.538501 9.762658 0.000000 25 C 2.088158 7.684536 5.228553 8.128325 0.000000 26 C 8.980085 3.028770 11.066723 1.400548 9.295054 27 C 8.047132 3.765220 9.704331 1.400289 7.931187 28 C 10.048143 4.410189 12.167558 2.421230 10.159167 29 C 9.221497 4.947473 10.938258 2.420435 8.923966 30 C 10.157322 5.207355 12.109942 2.792413 9.990658 31 C 11.415337 6.621862 13.386672 4.230940 11.103736 32 H 4.775946 4.234027 4.824284 5.696455 5.927209 33 H 3.249911 3.800408 6.104909 4.647107 3.886485 34 H 2.646205 4.410907 5.194179 5.927455 4.133392 35 H 6.317108 4.857263 5.723640 4.842780 6.503512 36 H 5.993551 5.800000 4.322665 6.365262 6.457590 37 H 6.880166 4.686016 5.939096 5.334322 7.534554 38 H 3.771898 5.611259 5.075619 5.596461 3.255608 39 H 4.695357 7.212746 3.374476 7.350506 4.263942 40 H 4.572086 8.505806 2.162048 9.972978 5.820636 41 H 5.659595 9.383928 2.139944 9.782493 5.328603 42 H 1.081186 6.830486 4.884100 8.231077 3.149098 43 H 7.528477 1.079716 9.783717 2.942530 8.467962 44 H 3.131976 8.537510 5.763343 8.743877 1.080287 45 H 9.133763 2.734610 11.312907 2.160692 9.671299 46 H 7.397611 4.023478 8.789965 2.144554 7.166132 47 H 10.926198 5.077213 13.163928 3.406425 11.098866 48 H 9.545812 5.889419 11.089654 3.405707 9.021121 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755035 4.908994 6.846510 6.150363 7.016337 34 H 6.962531 6.385365 8.189903 7.704137 8.516592 35 H 6.162573 4.636095 7.099731 5.818018 6.952366 36 H 7.643257 6.328616 8.696056 7.561437 8.660594 37 H 6.466096 5.532108 7.557670 6.772064 7.691295 38 H 6.936979 5.226521 7.792172 6.311379 7.520278 39 H 8.741373 6.936249 9.624971 8.014151 9.302239 40 H 11.144686 10.212320 12.378211 11.543042 12.560928 41 H 11.163376 9.420717 12.093974 10.500036 11.792796 42 H 9.247425 8.547068 10.396160 9.777027 10.636705 43 H 2.923152 4.302702 4.254191 5.302111 5.282170 44 H 9.916567 8.402493 10.679060 9.285006 10.390038 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339911 3.341168 0.000000 34 H 9.893783 2.573864 1.783483 0.000000 35 H 8.200745 3.061796 4.238088 4.687725 0.000000 36 H 9.943489 2.509400 4.736684 4.532748 1.778523 37 H 9.003762 2.491901 4.900985 4.835081 1.775137 38 H 8.697804 4.037876 2.548377 3.499531 3.434278 39 H 10.458431 4.277045 4.511726 4.671528 3.439443 40 H 13.925410 4.518387 6.127528 4.698694 6.488562 41 H 12.943048 5.762689 6.580693 6.223675 5.501809 42 H 11.942025 4.683714 3.643008 2.539144 6.703824 43 H 6.625252 5.171889 4.617367 5.172911 5.919772 44 H 11.413925 6.866890 4.775142 5.184956 7.118381 45 H 4.588770 6.832752 5.972458 6.974402 6.619832 46 H 4.605526 5.574604 4.396614 5.879923 3.792266 47 H 2.671226 8.955808 7.747464 9.034548 8.115549 48 H 2.672554 8.056058 6.631177 8.241820 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791465 0.000000 39 H 3.052537 4.605686 2.415217 0.000000 40 H 5.022576 6.229377 5.996729 4.954909 0.000000 41 H 4.444066 6.216187 4.751086 2.506493 4.295010 42 H 6.219127 6.998031 4.581581 5.354642 4.198502 43 H 6.846019 5.664844 6.588540 8.267691 9.343636 44 H 7.141376 8.294930 3.774565 4.628941 6.596031 45 H 7.947522 6.666737 7.464445 9.247000 11.185453 46 H 5.505003 4.936345 4.299024 5.911041 9.446107 47 H 9.679192 8.465198 8.829135 10.685879 13.288407 48 H 7.813016 7.194268 6.398720 7.991249 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138574 0.000000 43 H 10.425422 7.478783 0.000000 44 H 5.536359 4.164860 9.324069 0.000000 45 H 11.601788 9.278560 2.277351 10.372136 0.000000 46 H 8.396538 7.964883 4.766847 7.606870 4.292403 47 H 13.148096 11.227570 4.714399 11.628712 2.464817 48 H 10.444483 10.192796 6.321587 9.266671 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954128628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3392 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3175 630. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000033 -0.000002910 -0.000001737 2 9 -0.000000060 -0.000002284 -0.000001170 3 9 0.000000077 0.000001154 -0.000001392 4 8 0.000000042 0.000001378 0.000000409 5 7 0.000000031 -0.000001066 0.000002428 6 7 0.000000117 -0.000000303 -0.000001011 7 7 -0.000000101 0.000000196 0.000003317 8 7 -0.000000275 -0.000001067 0.000003773 9 7 0.000000013 0.000002547 0.000001547 10 6 -0.000000100 0.000000019 -0.000000064 11 6 0.000000040 -0.000000277 -0.000001684 12 6 -0.000000124 -0.000001350 0.000000970 13 6 -0.000000089 0.000000289 -0.000000543 14 6 0.000000178 0.000000929 -0.000002791 15 6 -0.000000022 -0.000001059 -0.000001306 16 6 0.000000106 -0.000000792 -0.000000990 17 6 0.000000216 0.000001793 -0.000000215 18 6 0.000000028 -0.000001094 -0.000000687 19 6 0.000000143 -0.000000598 -0.000001180 20 6 0.000000143 0.000002116 -0.000000704 21 6 -0.000000276 -0.000001942 0.000002486 22 6 -0.000000089 -0.000002523 -0.000001150 23 6 0.000000100 0.000000884 -0.000001041 24 6 -0.000000054 -0.000000289 -0.000000357 25 6 -0.000000482 0.000000117 0.000004214 26 6 0.000000068 -0.000001107 -0.000000420 27 6 0.000000070 0.000001329 0.000000153 28 6 -0.000000046 -0.000000325 0.000000066 29 6 0.000000060 0.000001935 0.000000746 30 6 0.000000058 0.000001182 0.000000656 31 6 -0.000000038 0.000001943 0.000001152 32 1 0.000000112 -0.000001285 -0.000002221 33 1 -0.000000172 -0.000001336 0.000001343 34 1 -0.000000095 -0.000002346 0.000000462 35 1 0.000000255 0.000001894 -0.000002270 36 1 0.000000271 0.000001410 -0.000003004 37 1 0.000000279 0.000000624 -0.000003871 38 1 -0.000000012 0.000001452 0.000001467 39 1 0.000000122 0.000002739 -0.000000029 40 1 0.000000015 -0.000001531 -0.000001593 41 1 0.000000165 0.000003251 -0.000000577 42 1 -0.000000299 -0.000002927 0.000002240 43 1 -0.000000111 -0.000003481 -0.000001045 44 1 -0.000000255 0.000000952 0.000004974 45 1 -0.000000057 -0.000002265 -0.000000750 46 1 0.000000073 0.000001813 0.000000236 47 1 -0.000000069 -0.000000943 0.000000074 48 1 0.000000075 0.000003153 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000046 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 1.82D-12 DEPred=-2.63D-11 R=-6.93D-02 Trust test=-6.93D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.07341583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. 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 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 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2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000023 0.000004 NO Predicted change in Energy=-2.159979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575276 2.611117 2 9 0 -3.549017 -0.892829 1.752685 3 9 0 -6.948401 -0.977028 -1.461333 4 8 0 -0.786719 0.285431 -1.240524 5 7 0 -2.176577 2.001764 0.771957 6 7 0 1.562168 -1.048762 0.241948 7 7 0 -1.970188 2.735666 -0.340499 8 7 0 -3.793266 3.474999 0.761682 9 7 0 8.674539 0.822542 -1.718255 10 6 0 -1.503632 -0.190087 -0.129143 11 6 0 -0.871356 -1.552358 0.278035 12 6 0 -1.367119 0.826952 1.029344 13 6 0 -2.977646 -0.400923 -0.488532 14 6 0 -0.777682 -2.496308 -0.923295 15 6 0 0.491061 -1.368091 0.895012 16 6 0 -3.933643 -0.747349 0.463657 17 6 0 -3.427252 -0.257158 -1.801619 18 6 0 2.658346 -0.942789 1.073577 19 6 0 -5.271761 -0.946248 0.173244 20 6 0 -4.761802 -0.448898 -2.146728 21 6 0 -3.273823 2.445872 1.406107 22 6 0 2.401169 -1.189160 2.394516 23 6 0 -5.660466 -0.789921 -1.148814 24 6 0 3.961481 -0.574993 0.488681 25 6 0 -2.963037 3.608046 -0.300693 26 6 0 5.147300 -0.667921 1.228096 27 6 0 4.015774 -0.122113 -0.835238 28 6 0 6.361371 -0.307444 0.665601 29 6 0 5.226181 0.239285 -1.407628 30 6 0 6.402985 0.149088 -0.656890 31 6 0 7.661387 0.522232 -1.245575 32 1 0 -1.530174 -1.985190 1.038833 33 1 0 -0.318858 1.128058 1.100291 34 1 0 -1.690836 0.404720 1.980784 35 1 0 -0.106672 -2.071766 -1.670548 36 1 0 -1.762969 -2.646167 -1.370733 37 1 0 -0.385891 -3.465412 -0.607111 38 1 0 -1.007176 1.226948 -1.351372 39 1 0 -2.700783 0.003013 -2.562542 40 1 0 -5.980664 -1.210163 0.947687 41 1 0 -5.109329 -0.338277 -3.166642 42 1 0 -3.641030 1.995443 2.317829 43 1 0 3.078628 -1.157031 3.234638 44 1 0 -3.084648 4.365025 -1.061754 45 1 0 5.127633 -1.037456 2.247888 46 1 0 3.095197 -0.057267 -1.403572 47 1 0 7.278747 -0.382240 1.238566 48 1 0 5.267620 0.592358 -2.431958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969740 3.350237 6.052363 2.987906 0.000000 6 N 2.561670 5.332059 8.679636 3.081406 4.854362 7 N 5.886811 4.476616 6.310544 2.866060 1.348617 8 N 7.035496 4.485494 5.892132 4.818869 2.187284 9 N 9.349405 12.822061 15.728341 9.488526 11.195465 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818291 12 C 3.566916 2.870809 6.372482 2.404664 1.449709 13 C 4.982558 2.364633 4.128575 2.415933 2.829037 14 C 3.956148 4.172806 6.377732 2.799784 5.006340 15 C 1.746747 4.157368 7.813507 2.987871 4.299693 16 C 5.211784 1.353031 3.584286 3.724781 3.277187 17 C 6.212561 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244601 9.935619 4.328056 5.669025 19 C 6.519921 2.337805 2.341775 4.861211 4.316179 20 C 7.362226 4.107718 2.351574 4.142671 4.605199 21 C 5.809643 3.367902 5.782817 4.225855 1.342881 22 C 1.716806 5.992034 10.115682 5.054757 5.811235 23 C 7.466654 3.589917 1.338451 4.991813 4.860078 24 C 3.983416 7.622749 11.090072 5.126001 6.663008 25 C 7.005422 4.981727 6.184910 4.081595 2.085483 26 C 4.705203 8.715027 12.394940 6.497349 7.808613 27 C 4.970296 8.032273 11.015262 4.836765 6.740856 28 C 6.079881 9.987002 13.495266 7.421591 8.845355 29 C 6.288639 9.395390 12.235308 6.015399 7.915665 30 C 6.759823 10.292424 13.422920 7.214643 8.892856 31 C 8.194242 11.690385 14.688098 8.451426 10.151107 32 H 2.793712 2.403865 6.051809 3.302107 4.047822 33 H 3.273674 3.865686 7.412432 2.531469 2.079010 34 H 3.199762 2.277827 6.434236 3.347908 2.061010 35 H 4.393191 4.995814 6.931917 2.490735 5.181118 36 H 4.824827 4.002487 5.448204 3.092617 5.134730 37 H 3.899066 4.710858 7.070239 3.825010 5.915945 38 H 5.158963 4.537575 6.337804 0.973316 2.544870 39 H 6.411977 4.488119 4.496153 2.343316 3.922841 40 H 6.935436 2.581014 2.606577 5.831135 4.981811 41 H 8.315992 5.190556 2.588101 4.773248 5.439613 42 H 5.661339 2.944481 5.835782 4.871664 2.129410 43 H 2.453881 6.796444 11.073655 6.086763 6.607568 44 H 7.963898 5.981783 6.604981 4.685672 3.126034 45 H 4.432968 8.691973 12.632995 6.992754 8.047776 46 H 4.894650 7.403087 10.085789 3.900423 6.063343 47 H 6.784593 10.851981 14.493273 8.464244 9.762395 48 H 7.113973 9.871682 12.354604 6.178086 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902682 12.985830 0.000000 10 C 3.205333 2.970249 4.412352 10.351129 0.000000 11 C 2.485347 4.469583 5.834877 10.037402 1.556069 12 C 3.566373 2.425563 3.601387 10.410774 1.547609 13 C 4.643620 3.297738 4.153437 11.780599 1.531774 14 C 2.987989 5.397710 6.898507 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078384 4.235179 12.891530 2.562598 17 C 5.449506 3.635231 4.542409 12.150146 2.549900 18 C 1.380016 6.078978 7.825435 6.863330 4.397176 19 C 6.835043 4.972002 4.698896 14.184699 3.855128 20 C 6.786619 4.604022 4.979345 13.503163 3.841003 21 C 6.079025 2.198654 1.320684 12.456332 3.526875 22 C 2.314560 6.480226 7.924112 7.766403 4.755467 23 C 7.359868 5.167329 5.032492 14.436643 4.321898 24 C 2.458056 6.843442 8.752889 5.388561 5.513376 25 C 6.515965 1.322263 1.354851 12.049967 4.072481 26 C 3.737740 8.043850 9.864839 4.831551 6.804801 27 C 2.835347 6.651573 8.744740 4.834892 5.564803 28 C 4.874565 8.926793 10.836640 3.508616 7.905926 29 C 4.219616 7.691451 9.824774 3.511104 6.863619 30 C 5.067176 8.769294 10.818390 2.596150 7.931466 31 C 6.471570 9.923996 11.998208 1.157623 9.260204 32 H 3.327837 4.937879 5.917099 10.937141 2.141790 33 H 3.002259 2.717935 4.206459 9.429673 2.157013 34 H 3.964618 3.301471 3.915742 11.013558 2.200144 35 H 2.736641 5.324766 7.090368 9.246024 2.805021 36 H 4.026038 5.483470 6.792493 11.004285 2.764260 37 H 3.218079 6.405814 7.851949 10.085266 3.493645 38 H 3.784053 2.055599 4.157046 9.697100 1.936053 39 H 5.210004 3.597032 4.929368 11.436014 2.718803 40 H 7.577495 5.771734 5.173978 15.033766 4.716348 41 H 7.525433 5.224023 5.630704 13.908283 4.716928 42 H 6.375715 3.225888 2.152638 13.013029 3.915697 43 H 3.356719 7.309257 8.648360 7.730723 5.766030 44 H 7.252698 2.101675 2.149234 12.298726 4.911051 45 H 4.091022 8.444836 10.107101 5.636526 7.095208 46 H 2.457840 5.881218 8.038417 5.657044 4.773996 47 H 5.840957 9.887244 11.734359 3.484613 8.890317 48 H 4.855247 7.832869 10.030385 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865564 4.488808 17 C 3.540496 3.665214 1.395353 3.578473 4.884585 18 C 3.669231 4.397534 5.873518 4.266991 2.215828 19 C 4.443188 4.373028 2.449141 4.878712 5.823145 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798983 2.529501 3.432437 6.006827 5.383482 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177277 6.507903 24 C 4.935173 5.536401 7.009760 5.305167 3.583005 25 C 5.598198 3.471374 4.013394 6.513566 6.174338 26 C 6.157033 6.686688 8.308600 6.563299 4.720354 27 C 5.212391 5.775199 7.007558 5.349933 4.119445 28 C 7.349310 7.819764 9.410526 7.634252 5.969769 29 C 6.575059 7.053778 8.279939 6.615469 5.505195 30 C 7.528947 7.979812 9.398250 7.657094 6.297704 31 C 8.912520 9.315687 10.705809 8.968463 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720488 1.090097 2.898701 4.205174 3.013707 35 H 2.156734 4.157007 3.525815 1.090357 2.726636 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224587 2.440772 2.697631 3.754805 3.745022 39 H 3.719524 3.919079 2.131040 3.554160 4.901273 40 H 5.164355 5.043938 3.425743 5.676774 6.473866 41 H 5.594659 5.741794 3.423487 5.334123 6.994421 42 H 4.941533 2.862907 3.749442 6.235341 5.514703 43 H 4.949763 5.344546 7.149276 5.826937 3.494838 44 H 6.458260 4.454274 4.801489 7.240108 7.034433 45 H 6.335086 6.866051 8.578386 6.859839 4.841218 46 H 4.560333 5.158797 6.151001 4.602041 3.712583 47 H 8.289510 8.732521 10.400809 8.605172 6.867504 48 H 7.044920 7.487016 8.529239 6.954251 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394146 4.197549 6.839900 4.125310 4.818341 22 C 6.637262 7.242007 1.368108 7.991677 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742085 1.474970 9.246085 9.113559 25 C 4.527225 4.172299 7.361975 5.128003 4.806474 26 C 9.113407 9.103342 2.508848 10.476020 10.470325 27 C 8.079065 7.506715 2.481873 9.378409 8.881027 28 C 10.306387 10.094892 3.779219 11.661057 11.474066 29 C 9.400933 8.676612 3.761310 10.682296 10.038908 30 C 10.435761 9.904999 4.267204 11.755364 11.279613 31 C 11.788894 11.129894 5.705713 13.093349 12.493630 32 H 2.764008 3.827945 4.316423 3.978457 4.790763 33 H 4.121786 4.472362 3.626688 5.449166 5.724480 34 H 2.942638 4.214238 4.642649 4.232652 5.214965 35 H 4.577622 3.786322 4.055877 5.598616 4.952846 36 H 3.417941 2.943274 5.331433 4.193472 3.797783 37 H 4.595754 4.579260 4.296013 5.552195 5.533387 38 H 3.969432 2.874381 4.901448 5.023338 4.187872 39 H 3.352740 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323625 4.699975 7.061410 3.988994 5.211833 43 H 7.551034 8.276480 2.211949 8.896378 9.535874 44 H 5.402225 4.693544 8.106449 5.875228 5.211897 45 H 9.239825 9.497022 2.735936 10.604709 10.837895 46 H 7.305296 6.537640 2.666693 8.560527 7.901777 47 H 11.245065 11.129995 4.657203 12.608262 12.507577 48 H 9.738719 8.758984 4.631820 10.965078 10.087362 21 22 23 24 25 21 C 0.000000 22 C 6.811456 0.000000 23 C 4.763827 8.815018 0.000000 24 C 7.894107 2.538500 9.762656 0.000000 25 C 2.088158 7.684533 5.228532 8.128338 0.000000 26 C 8.980128 3.028773 11.066724 1.400548 9.295087 27 C 8.047137 3.765216 9.704325 1.400289 7.931181 28 C 10.048187 4.410190 12.167557 2.421230 10.159202 29 C 9.221508 4.947469 10.938251 2.420434 8.923965 30 C 10.157352 5.207353 12.109937 2.792413 9.990678 31 C 11.415368 6.621860 13.386667 4.230940 11.103758 32 H 4.775930 4.234028 4.824291 5.696455 5.927201 33 H 3.249919 3.800403 6.104908 4.647123 3.886486 34 H 2.646206 4.410910 5.194181 5.927469 4.133393 35 H 6.317096 4.857263 5.723632 4.842775 6.503506 36 H 5.993528 5.800002 4.322658 6.365259 6.457579 37 H 6.880151 4.686021 5.939094 5.334317 7.534546 38 H 3.771891 5.611245 5.075619 5.596458 3.255602 39 H 4.695329 7.212740 3.374476 7.350498 4.263919 40 H 4.572059 8.505814 2.162047 9.972983 5.820624 41 H 5.659558 9.383925 2.139944 9.782485 5.328574 42 H 1.081186 6.830501 4.884055 8.231106 3.149098 43 H 7.528483 1.079716 9.783720 2.942529 8.467954 44 H 3.131976 8.537503 5.763322 8.743887 1.080287 45 H 9.133818 2.734615 11.312910 2.160692 9.671344 46 H 7.397595 4.023473 8.789955 2.144554 7.166105 47 H 10.926254 5.077215 13.163929 3.406426 11.098912 48 H 9.545811 5.889415 11.089645 3.405707 9.021108 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755063 4.908996 6.846538 6.150369 7.016355 34 H 6.962556 6.385369 8.189928 7.704144 8.516608 35 H 6.162559 4.636103 7.099719 5.818025 6.952362 36 H 7.643244 6.328624 8.696044 7.561443 8.660591 37 H 6.466076 5.532120 7.557652 6.772073 7.691290 38 H 6.936984 5.226508 7.792177 6.311369 7.520277 39 H 8.741367 6.936237 9.624964 8.014139 9.302228 40 H 11.144695 10.212319 12.378219 11.543041 12.560932 41 H 11.163369 9.420705 12.093965 10.500023 11.792784 42 H 9.247473 8.547077 10.396210 9.777042 10.636739 43 H 2.923157 4.302695 4.254192 5.302105 5.282167 44 H 9.916598 8.402483 10.679092 9.285001 10.390054 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339929 3.341164 0.000000 34 H 9.893800 2.573860 1.783483 0.000000 35 H 8.200742 3.061796 4.238095 4.687727 0.000000 36 H 9.943485 2.509401 4.736686 4.532745 1.778523 37 H 9.003756 2.491901 4.900988 4.835080 1.775137 38 H 8.697804 4.037876 2.548375 3.499532 3.434283 39 H 10.458420 4.277052 4.511723 4.671528 3.439444 40 H 13.925414 4.518389 6.127529 4.698698 6.488551 41 H 12.943035 5.762698 6.580689 6.223676 5.501805 42 H 11.942061 4.683694 3.643018 2.539145 6.703807 43 H 6.625248 5.171891 4.617356 5.172910 5.919774 44 H 11.413944 6.866883 4.775142 5.184956 7.118375 45 H 4.588771 6.832745 5.972495 6.974434 6.619810 46 H 4.605526 5.574610 4.396601 5.879916 3.792288 47 H 2.671225 8.955804 7.747498 9.034579 8.115532 48 H 2.672553 8.056063 6.631176 8.241821 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791468 0.000000 39 H 3.052549 4.605693 2.415214 0.000000 40 H 5.022562 6.229368 5.996730 4.954909 0.000000 41 H 4.444070 6.216191 4.751084 2.506493 4.295010 42 H 6.219095 6.998010 4.581573 5.354611 4.198463 43 H 6.846023 5.664852 6.588523 8.267683 9.343647 44 H 7.141366 8.294922 3.774559 4.628917 6.596020 45 H 7.947501 6.666704 7.464454 9.246995 11.185464 46 H 5.505021 4.936373 4.298999 5.911026 9.446102 47 H 9.679176 8.465173 8.829144 10.685873 13.288418 48 H 7.813029 7.194287 6.398705 7.991235 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138532 0.000000 43 H 10.425419 7.478799 0.000000 44 H 5.536329 4.164860 9.324058 0.000000 45 H 11.601783 9.278622 2.277366 10.372178 0.000000 46 H 8.396525 7.964873 4.766838 7.606839 4.292403 47 H 13.148088 11.227632 4.714404 11.628756 2.464818 48 H 10.444468 10.192800 6.321579 9.266653 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962519939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1445 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000145 -0.000002903 -0.000001607 2 9 -0.000000031 -0.000002280 -0.000000968 3 9 0.000000109 0.000001141 -0.000001393 4 8 -0.000000023 0.000001318 0.000000344 5 7 -0.000000591 -0.000000920 0.000002203 6 7 -0.000000097 -0.000000175 -0.000000874 7 7 -0.000000157 0.000000069 0.000002987 8 7 -0.000000262 -0.000001190 0.000003997 9 7 -0.000000064 0.000002469 0.000001582 10 6 0.000000100 -0.000000038 -0.000000130 11 6 0.000000099 -0.000000453 -0.000001751 12 6 -0.000000091 -0.000001274 0.000000961 13 6 0.000000011 0.000000330 -0.000000526 14 6 0.000000173 0.000000978 -0.000002762 15 6 0.000000272 -0.000000972 -0.000001548 16 6 0.000000165 -0.000000790 -0.000000934 17 6 0.000000054 0.000001826 -0.000000489 18 6 -0.000000032 -0.000001004 -0.000000875 19 6 -0.000000221 -0.000000615 -0.000001425 20 6 0.000000170 0.000002105 -0.000000672 21 6 -0.000000075 -0.000001932 0.000002822 22 6 -0.000000002 -0.000002703 -0.000001029 23 6 0.000000241 0.000000923 -0.000000938 24 6 0.000000084 -0.000000304 -0.000000259 25 6 -0.000000106 0.000000101 0.000004169 26 6 0.000000008 -0.000001020 -0.000000399 27 6 0.000000020 0.000001237 0.000000134 28 6 -0.000000197 -0.000000370 0.000000166 29 6 0.000000104 0.000001929 0.000000728 30 6 0.000000035 0.000001167 0.000000571 31 6 0.000000116 0.000002092 0.000001080 32 1 0.000000048 -0.000001340 -0.000002197 33 1 -0.000000089 -0.000001262 0.000001408 34 1 -0.000000187 -0.000002438 0.000000576 35 1 0.000000241 0.000001898 -0.000002258 36 1 0.000000266 0.000001412 -0.000002991 37 1 0.000000277 0.000000689 -0.000003888 38 1 0.000000006 0.000001479 0.000001525 39 1 0.000000135 0.000002717 0.000000005 40 1 0.000000071 -0.000001533 -0.000001537 41 1 0.000000209 0.000003238 -0.000000513 42 1 -0.000000315 -0.000002868 0.000002163 43 1 -0.000000073 -0.000003519 -0.000001028 44 1 -0.000000305 0.000001023 0.000004951 45 1 -0.000000050 -0.000002231 -0.000000767 46 1 0.000000070 0.000001794 0.000000199 47 1 -0.000000026 -0.000000928 0.000000131 48 1 0.000000058 0.000003130 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004951 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000048 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= -4.73D-11 DEPred=-2.16D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.53987727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00001 0.00001 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05204 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00002 -0.00002 -2.95249 D90 0.18956 -0.00000 0.00000 -0.00002 -0.00002 0.18953 D91 0.19921 -0.00000 0.00000 -0.00003 -0.00003 0.19918 D92 -2.94195 -0.00000 0.00000 -0.00003 -0.00003 -2.94198 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000017 0.000004 NO Predicted change in Energy=-1.198383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575293 2.611108 2 9 0 -3.549014 -0.892824 1.752686 3 9 0 -6.948407 -0.977032 -1.461321 4 8 0 -0.786726 0.285426 -1.240536 5 7 0 -2.176571 2.001763 0.771952 6 7 0 1.562165 -1.048762 0.241943 7 7 0 -1.970189 2.735661 -0.340508 8 7 0 -3.793239 3.475020 0.761704 9 7 0 8.674539 0.822552 -1.718243 10 6 0 -1.503634 -0.190091 -0.129151 11 6 0 -0.871358 -1.552363 0.278024 12 6 0 -1.367114 0.826947 1.029335 13 6 0 -2.977650 -0.400926 -0.488535 14 6 0 -0.777683 -2.496309 -0.923308 15 6 0 0.491059 -1.368097 0.895004 16 6 0 -3.933644 -0.747347 0.463659 17 6 0 -3.427260 -0.257165 -1.801621 18 6 0 2.658343 -0.942792 1.073575 19 6 0 -5.271763 -0.946246 0.173251 20 6 0 -4.761811 -0.448905 -2.146725 21 6 0 -3.273799 2.445886 1.406121 22 6 0 2.401163 -1.189174 2.394512 23 6 0 -5.660472 -0.789924 -1.148807 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963025 3.608055 -0.300684 26 6 0 5.147292 -0.667896 1.228107 27 6 0 4.015776 -0.122132 -0.835243 28 6 0 6.361364 -0.307417 0.665615 29 6 0 5.226184 0.239269 -1.407630 30 6 0 6.402983 0.149095 -0.656882 31 6 0 7.661385 0.522242 -1.245565 32 1 0 -1.530177 -1.985197 1.038820 33 1 0 -0.318853 1.128052 1.100278 34 1 0 -1.690829 0.404716 1.980777 35 1 0 -0.106673 -2.071764 -1.670560 36 1 0 -1.762970 -2.646168 -1.370747 37 1 0 -0.385891 -3.465414 -0.607127 38 1 0 -1.007180 1.226944 -1.351382 39 1 0 -2.700793 0.003003 -2.562546 40 1 0 -5.980663 -1.210159 0.947697 41 1 0 -5.109341 -0.338288 -3.166637 42 1 0 -3.640998 1.995463 2.317849 43 1 0 3.078621 -1.157054 3.234635 44 1 0 -3.084639 4.365036 -1.061743 45 1 0 5.127622 -1.037413 2.247905 46 1 0 3.095202 -0.057302 -1.403584 47 1 0 7.278736 -0.382195 1.238589 48 1 0 5.267626 0.592326 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542657 4.240034 6.293558 0.000000 5 N 4.969743 3.350234 6.052368 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854354 7 N 5.886818 4.476611 6.310544 2.866058 1.348616 8 N 7.035494 4.485504 5.892172 4.818879 2.187283 9 N 9.349406 12.822055 15.728349 9.488532 11.195454 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818292 12 C 3.566919 2.870807 6.372483 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829040 14 C 3.956146 4.172815 6.377735 2.799780 5.006340 15 C 1.746748 4.157365 7.813504 2.987875 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645580 18 C 2.536693 6.244595 9.935619 4.328062 5.669018 19 C 6.519914 2.337805 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142671 4.605205 21 C 5.809640 3.367912 5.782848 4.225863 1.342880 22 C 1.716806 5.992026 10.115677 5.054766 5.811233 23 C 7.466647 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622742 11.090074 5.126007 6.662998 25 C 7.005425 4.981729 6.184931 4.081601 2.085482 26 C 4.705203 8.715016 12.394940 6.497352 7.808592 27 C 4.970297 8.032272 11.015269 4.836775 6.740857 28 C 6.079881 9.986992 13.495268 7.421594 8.845334 29 C 6.288640 9.395388 12.235315 6.015408 7.915664 30 C 6.759824 10.292417 13.422925 7.214648 8.892845 31 C 8.194243 11.690379 14.688104 8.451431 10.151095 32 H 2.793711 2.403869 6.051804 3.302107 4.047825 33 H 3.273681 3.865684 7.412433 2.531469 2.079010 34 H 3.199760 2.277825 6.434237 3.347908 2.061010 35 H 4.393191 4.995821 6.931922 2.490731 5.181116 36 H 4.824825 4.002500 5.448209 3.092612 5.134733 37 H 3.899062 4.710869 7.070242 3.825006 5.915945 38 H 5.158970 4.537573 6.337805 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190556 2.588100 4.773247 5.439620 42 H 5.661332 2.944498 5.835821 4.871673 2.129410 43 H 2.453881 6.796435 11.073649 6.086773 6.607569 44 H 7.963903 5.981785 6.605003 4.685679 3.126034 45 H 4.432968 8.691959 12.632992 6.992756 8.047749 46 H 4.894652 7.403090 10.085798 3.900437 6.063357 47 H 6.784592 10.851968 14.493273 8.464246 9.762368 48 H 7.113974 9.871682 12.354615 6.178095 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902678 12.985808 0.000000 10 C 3.205332 2.970247 4.412363 10.351128 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410764 1.547609 13 C 4.643620 3.297736 4.153460 11.780602 1.531774 14 C 2.987992 5.397707 6.898523 10.049441 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508532 4.078380 4.235201 12.891530 2.562598 17 C 5.449508 3.635232 4.542441 12.150155 2.549900 18 C 1.380016 6.078977 7.825422 6.863330 4.397176 19 C 6.835042 4.971999 4.698926 14.184701 3.855128 20 C 6.786622 4.604023 4.979385 13.503173 3.841003 21 C 6.079015 2.198654 1.320684 12.456310 3.526885 22 C 2.314560 6.480231 7.924101 7.766404 4.755469 23 C 7.359869 5.167328 5.032530 14.436650 4.321898 24 C 2.458056 6.843439 8.752871 5.388561 5.513376 25 C 6.515960 1.322263 1.354851 12.049954 4.072488 26 C 3.737741 8.043836 9.864805 4.831550 6.804797 27 C 2.835345 6.651581 8.744738 4.834893 5.564806 28 C 4.874566 8.926779 10.836605 3.508616 7.905922 29 C 4.219614 7.691457 9.824768 3.511104 6.863622 30 C 5.067175 8.769289 10.818369 2.596150 7.931465 31 C 6.471570 9.923991 11.998185 1.157623 9.260204 32 H 3.327837 4.937879 5.917111 10.937141 2.141790 33 H 3.002247 2.717937 4.206453 9.429660 2.157013 34 H 3.964607 3.301471 3.915742 11.013545 2.200144 35 H 2.736645 5.324760 7.090380 9.246027 2.805020 36 H 4.026040 5.483467 6.792516 11.004288 2.764260 37 H 3.218082 6.405811 7.851964 10.085267 3.493645 38 H 3.784053 2.055597 4.157054 9.697103 1.936053 39 H 5.210008 3.597034 4.929399 11.436026 2.718803 40 H 7.577493 5.771730 5.174004 15.033765 4.716348 41 H 7.525436 5.224025 5.630746 13.908297 4.716928 42 H 6.375704 3.225888 2.152638 13.013001 3.915709 43 H 3.356720 7.309265 8.648349 7.730726 5.766033 44 H 7.252695 2.101676 2.149233 12.298717 4.911057 45 H 4.091026 8.444815 10.107057 5.636525 7.095203 46 H 2.457835 5.881239 8.038432 5.657045 4.774003 47 H 5.840959 9.887224 11.734315 3.484613 8.890312 48 H 4.855244 7.832883 10.030389 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865571 4.488806 17 C 3.540493 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798992 2.529501 3.432457 6.006840 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536392 7.009760 5.305170 3.583005 25 C 5.598204 3.471375 4.013406 6.513574 6.174338 26 C 6.157035 6.686670 8.308598 6.563308 4.720355 27 C 5.212389 5.775198 7.007563 5.349928 4.119444 28 C 7.349311 7.819747 9.410525 7.634259 5.969769 29 C 6.575058 7.053775 8.279944 6.615465 5.505194 30 C 7.528947 7.979801 9.398252 7.657096 6.297704 31 C 8.912520 9.315676 10.705811 8.968465 7.718096 32 H 1.095536 2.816884 2.633990 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013702 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164356 5.043937 3.425743 5.676782 6.473863 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941544 2.862908 3.749466 6.235358 5.514700 43 H 4.949763 5.344546 7.149275 5.826935 3.494838 44 H 6.458266 4.454275 4.801500 7.240115 7.034435 45 H 6.335090 6.866029 8.578383 6.859854 4.841221 46 H 4.560330 5.158804 6.151010 4.602028 3.712580 47 H 8.289512 8.732499 10.400806 8.605183 6.867505 48 H 7.044917 7.487017 8.529246 6.954242 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394166 4.197575 6.839886 4.125335 4.818372 22 C 6.637257 7.242009 1.368108 7.991671 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742089 1.474970 9.246084 9.113563 25 C 4.527234 4.172319 7.361968 5.128016 4.806498 26 C 9.113401 9.103345 2.508848 10.476016 10.470328 27 C 8.079066 7.506724 2.481873 9.378412 8.881036 28 C 10.306382 10.094896 3.779219 11.661053 11.474070 29 C 9.400935 8.676621 3.761310 10.682299 10.038918 30 C 10.435760 9.905006 4.267204 11.755364 11.279621 31 C 11.788893 11.129902 5.705714 13.093350 12.493639 32 H 2.764007 3.827940 4.316423 3.978454 4.790756 33 H 4.121786 4.472364 3.626679 5.449166 5.724482 34 H 2.942637 4.214239 4.642638 4.232652 5.214966 35 H 4.577628 3.786323 4.055881 5.598623 4.952849 36 H 3.417952 2.943272 5.331435 4.193482 3.797783 37 H 4.595761 4.579258 4.296014 5.552202 5.533386 38 H 3.969432 2.874383 4.901452 5.023338 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323653 4.700005 7.061392 3.989028 5.211869 43 H 7.551028 8.276482 2.211950 8.896371 9.535873 44 H 5.402233 4.693564 8.106446 5.875240 5.211921 45 H 9.239817 9.497023 2.735936 10.604702 10.837896 46 H 7.305302 6.537651 2.666694 8.560533 7.901788 47 H 11.245057 11.129998 4.657203 12.608256 12.507581 48 H 9.738723 8.758996 4.631821 10.965084 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894088 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228551 8.128328 0.000000 26 C 8.980095 3.028771 11.066723 1.400548 9.295064 27 C 8.047132 3.765219 9.704331 1.400289 7.931186 28 C 10.048154 4.410189 12.167558 2.421230 10.159177 29 C 9.221500 4.947471 10.938258 2.420435 8.923967 30 C 10.157330 5.207354 12.109942 2.792413 9.990665 31 C 11.415345 6.621861 13.386673 4.230940 11.103745 32 H 4.775942 4.234027 4.824285 5.696455 5.927208 33 H 3.249913 3.800404 6.104909 4.647110 3.886484 34 H 2.646205 4.410902 5.194182 5.927456 4.133392 35 H 6.317105 4.857265 5.723637 4.842779 6.503511 36 H 5.993548 5.800001 4.322664 6.365261 6.457591 37 H 6.880163 4.686019 5.939097 5.334318 7.534553 38 H 3.771897 5.611253 5.075620 5.596461 3.255608 39 H 4.695352 7.212744 3.374476 7.350506 4.263940 40 H 4.572081 8.505806 2.162048 9.972979 5.820634 41 H 5.659590 9.383926 2.139944 9.782492 5.328600 42 H 1.081186 6.830484 4.884092 8.231083 3.149098 43 H 7.528471 1.079716 9.783715 2.942530 8.467953 44 H 3.131976 8.537504 5.763342 8.743881 1.080287 45 H 9.133776 2.734612 11.312908 2.160692 9.671311 46 H 7.397606 4.023476 8.789964 2.144554 7.166125 47 H 10.926212 5.077213 13.163928 3.406425 11.098880 48 H 9.545813 5.889418 11.089654 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522085 8.388422 33 H 5.755042 4.908993 6.846517 6.150363 7.016342 34 H 6.962535 6.385364 8.189908 7.704137 8.516594 35 H 6.162570 4.636099 7.099728 5.818021 6.952365 36 H 7.643253 6.328620 8.696052 7.561440 8.660594 37 H 6.466088 5.532110 7.557662 6.772065 7.691291 38 H 6.936981 5.226518 7.792174 6.311378 7.520280 39 H 8.741373 6.936248 9.624971 8.014151 9.302239 40 H 11.144688 10.212320 12.378213 11.543042 12.560929 41 H 11.163375 9.420716 12.093973 10.500036 11.792795 42 H 9.247435 8.547069 10.396171 9.777030 10.636713 43 H 2.923154 4.302700 4.254191 5.302109 5.282169 44 H 9.916577 8.402492 10.679070 9.285007 10.390045 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341168 0.000000 34 H 9.893786 2.573864 1.783483 0.000000 35 H 8.200745 3.061796 4.238088 4.687725 0.000000 36 H 9.943488 2.509400 4.736684 4.532749 1.778523 37 H 9.003757 2.491902 4.900985 4.835081 1.775137 38 H 8.697806 4.037876 2.548374 3.499531 3.434278 39 H 10.458431 4.277046 4.511725 4.671530 3.439442 40 H 13.925412 4.518387 6.127529 4.698697 6.488559 41 H 12.943047 5.762690 6.580691 6.223677 5.501806 42 H 11.942034 4.683709 3.643011 2.539145 6.703820 43 H 6.625251 5.171889 4.617360 5.172904 5.919775 44 H 11.413934 6.866890 4.775141 5.184956 7.118380 45 H 4.588771 6.832749 5.972468 6.974408 6.619826 46 H 4.605526 5.574607 4.396608 5.879919 3.792273 47 H 2.671226 8.955807 7.747473 9.034554 8.115545 48 H 2.672553 8.056060 6.631176 8.241819 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052541 4.605687 2.415217 0.000000 40 H 5.022574 6.229377 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219121 6.998027 4.581580 5.354637 4.198495 43 H 6.846021 5.664848 6.588533 8.267688 9.343636 44 H 7.141377 8.294930 3.774565 4.628939 6.596030 45 H 7.947515 6.666725 7.464448 9.246999 11.185454 46 H 5.505010 4.936352 4.299018 5.911040 9.446107 47 H 9.679187 8.465188 8.829139 10.685879 13.288409 48 H 7.813021 7.194271 6.398718 7.991248 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425420 7.478779 0.000000 44 H 5.536357 4.164860 9.324061 0.000000 45 H 11.601787 9.278574 2.277357 10.372148 0.000000 46 H 8.396537 7.964879 4.766844 7.606863 4.292403 47 H 13.148095 11.227585 4.714401 11.628726 2.464817 48 H 10.444483 10.192797 6.321584 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956202133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000003000 -0.000001518 2 9 -0.000000032 -0.000002291 -0.000001115 3 9 0.000000142 0.000001168 -0.000001374 4 8 0.000000077 0.000001368 0.000000355 5 7 0.000000052 -0.000001362 0.000002307 6 7 0.000000373 -0.000000214 -0.000000875 7 7 -0.000000027 0.000000391 0.000003284 8 7 -0.000000247 -0.000001036 0.000003700 9 7 0.000000073 0.000002615 0.000001498 10 6 -0.000000048 0.000000080 -0.000000066 11 6 -0.000000001 -0.000000380 -0.000001711 12 6 -0.000000099 -0.000001304 0.000000997 13 6 0.000000086 0.000000340 -0.000000560 14 6 0.000000215 0.000000965 -0.000002808 15 6 0.000000091 -0.000000976 -0.000001414 16 6 -0.000000075 -0.000000827 -0.000000877 17 6 0.000000111 0.000001790 -0.000000389 18 6 -0.000000183 -0.000001093 -0.000000930 19 6 0.000000110 -0.000000596 -0.000001222 20 6 0.000000099 0.000002094 -0.000000626 21 6 -0.000000340 -0.000001762 0.000002577 22 6 0.000000050 -0.000002499 -0.000001285 23 6 0.000000127 0.000000890 -0.000001097 24 6 -0.000000118 -0.000000293 -0.000000374 25 6 -0.000000598 0.000000049 0.000004221 26 6 -0.000000078 -0.000001086 -0.000000395 27 6 0.000000022 0.000001219 0.000000282 28 6 0.000000026 -0.000000378 0.000000183 29 6 -0.000000100 0.000001958 0.000000701 30 6 0.000000035 0.000001224 0.000000623 31 6 0.000000023 0.000001867 0.000001161 32 1 0.000000070 -0.000001319 -0.000002201 33 1 -0.000000139 -0.000001327 0.000001395 34 1 -0.000000146 -0.000002395 0.000000485 35 1 0.000000243 0.000001895 -0.000002253 36 1 0.000000240 0.000001427 -0.000003000 37 1 0.000000273 0.000000624 -0.000003850 38 1 -0.000000039 0.000001470 0.000001463 39 1 0.000000146 0.000002743 -0.000000011 40 1 0.000000028 -0.000001530 -0.000001587 41 1 0.000000178 0.000003252 -0.000000553 42 1 -0.000000309 -0.000002965 0.000002259 43 1 -0.000000119 -0.000003496 -0.000001031 44 1 -0.000000238 0.000000915 0.000004994 45 1 -0.000000040 -0.000002268 -0.000000772 46 1 0.000000151 0.000001831 0.000000262 47 1 -0.000000031 -0.000000948 0.000000076 48 1 0.000000089 0.000003171 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000070 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.55D-11 DEPred=-1.20D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.76589263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61870 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.306504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575267 2.611120 2 9 0 -3.549017 -0.892830 1.752686 3 9 0 -6.948398 -0.977033 -1.461335 4 8 0 -0.786719 0.285434 -1.240521 5 7 0 -2.176581 2.001766 0.771957 6 7 0 1.562169 -1.048760 0.241949 7 7 0 -1.970190 2.735669 -0.340498 8 7 0 -3.793278 3.474992 0.761673 9 7 0 8.674543 0.822533 -1.718258 10 6 0 -1.503632 -0.190084 -0.129140 11 6 0 -0.871354 -1.552355 0.278038 12 6 0 -1.367121 0.826955 1.029347 13 6 0 -2.977645 -0.400923 -0.488531 14 6 0 -0.777681 -2.496305 -0.923291 15 6 0 0.491063 -1.368086 0.895015 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427251 -0.257157 -1.801618 18 6 0 2.658348 -0.942786 1.073577 19 6 0 -5.271760 -0.946251 0.173244 20 6 0 -4.761800 -0.448898 -2.146728 21 6 0 -3.273834 2.445868 1.406101 22 6 0 2.401171 -1.189153 2.394517 23 6 0 -5.660464 -0.789924 -1.148815 24 6 0 3.961483 -0.574992 0.488681 25 6 0 -2.963044 3.608043 -0.300697 26 6 0 5.147303 -0.667933 1.228091 27 6 0 4.015775 -0.122103 -0.835235 28 6 0 6.361375 -0.307459 0.665596 29 6 0 5.226183 0.239293 -1.407625 30 6 0 6.402988 0.149083 -0.656891 31 6 0 7.661390 0.522225 -1.245578 32 1 0 -1.530172 -1.985187 1.038836 33 1 0 -0.318861 1.128063 1.100294 34 1 0 -1.690839 0.404723 1.980787 35 1 0 -0.106672 -2.071763 -1.670545 36 1 0 -1.762968 -2.646165 -1.370729 37 1 0 -0.385889 -3.465409 -0.607107 38 1 0 -1.007175 1.226952 -1.351369 39 1 0 -2.700782 0.003016 -2.562540 40 1 0 -5.980664 -1.210168 0.947686 41 1 0 -5.109327 -0.338277 -3.166642 42 1 0 -3.641043 1.995438 2.317821 43 1 0 3.078630 -1.157021 3.234638 44 1 0 -3.084655 4.365021 -1.061759 45 1 0 5.127637 -1.037477 2.247880 46 1 0 3.095197 -0.057247 -1.403566 47 1 0 7.278752 -0.382265 1.238558 48 1 0 5.267620 0.592374 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723051 4.678975 0.000000 4 O 4.542648 4.240034 6.293558 0.000000 5 N 4.969739 3.350239 6.052362 2.987906 0.000000 6 N 2.561670 5.332061 8.679636 3.081407 4.854366 7 N 5.886809 4.476619 6.310546 2.866059 1.348617 8 N 7.035497 4.485492 5.892119 4.818865 2.187284 9 N 9.349405 12.822064 15.728342 9.488529 11.195474 10 C 3.804281 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347194 2.385509 3.818291 12 C 3.566915 2.870810 6.372481 2.404664 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829037 14 C 3.956149 4.172803 6.377730 2.799784 5.006339 15 C 1.746748 4.157369 7.813507 2.987870 4.299694 16 C 5.211784 1.353031 3.584286 3.724782 3.277187 17 C 6.212561 3.612753 3.610055 2.753478 3.645573 18 C 2.536693 6.244603 9.935619 4.328055 5.669030 19 C 6.519922 2.337805 2.341775 4.861211 4.316179 20 C 7.362227 4.107718 2.351574 4.142671 4.605197 21 C 5.809644 3.367900 5.782808 4.225852 1.342881 22 C 1.716806 5.992036 10.115683 5.054756 5.811237 23 C 7.466655 3.589917 1.338451 4.991813 4.860077 24 C 3.983416 7.622752 11.090073 5.126002 6.663014 25 C 7.005421 4.981727 6.184905 4.081591 2.085483 26 C 4.705202 8.715031 12.394940 6.497351 7.808625 27 C 4.970295 8.032275 11.015263 4.836765 6.740858 28 C 6.079880 9.987006 13.495267 7.421594 8.845367 29 C 6.288639 9.395393 12.235308 6.015400 7.915668 30 C 6.759822 10.292427 13.422920 7.214645 8.892865 31 C 8.194241 11.690389 14.688099 8.451428 10.151116 32 H 2.793713 2.403864 6.051810 3.302107 4.047822 33 H 3.273672 3.865687 7.412431 2.531468 2.079010 34 H 3.199762 2.277828 6.434236 3.347908 2.061010 35 H 4.393192 4.995812 6.931914 2.490735 5.181118 36 H 4.824828 4.002483 5.448201 3.092618 5.134729 37 H 3.899067 4.710856 7.070237 3.825010 5.915944 38 H 5.158960 4.537575 6.337805 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343316 3.922839 40 H 6.935438 2.581014 2.606577 5.831135 4.981812 41 H 8.315993 5.190556 2.588100 4.773248 5.439611 42 H 5.661342 2.944476 5.835769 4.871661 2.129410 43 H 2.453882 6.796447 11.073656 6.086761 6.607570 44 H 7.963896 5.981784 6.604977 4.685669 3.126034 45 H 4.432967 8.691977 12.632995 6.992757 8.047791 46 H 4.894650 7.403087 10.085789 3.900421 6.063339 47 H 6.784592 10.851986 14.493274 8.464248 9.762410 48 H 7.113972 9.871683 12.354605 6.178086 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611176 10.902689 12.985844 0.000000 10 C 3.205335 2.970249 4.412348 10.351132 0.000000 11 C 2.485347 4.469583 5.834874 10.037402 1.556069 12 C 3.566377 2.425563 3.601387 10.410781 1.547610 13 C 4.643621 3.297740 4.153430 11.780601 1.531774 14 C 2.987988 5.397711 6.898501 10.049437 2.544865 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508535 4.078387 4.235173 12.891533 2.562598 17 C 5.449506 3.635231 4.542397 12.150148 2.549900 18 C 1.380016 6.078980 7.825441 6.863329 4.397177 19 C 6.835044 4.972005 4.698888 14.184701 3.855128 20 C 6.786620 4.604023 4.979332 13.503164 3.841003 21 C 6.079029 2.198654 1.320684 12.456345 3.526872 22 C 2.314560 6.480226 7.924116 7.766402 4.755467 23 C 7.359868 5.167331 5.032480 14.436645 4.321898 24 C 2.458056 6.843446 8.752898 5.388561 5.513378 25 C 6.515968 1.322263 1.354851 12.049978 4.072479 26 C 3.737738 8.043860 9.864855 4.831551 6.804804 27 C 2.835348 6.651571 8.744743 4.834892 5.564804 28 C 4.874564 8.926804 10.836658 3.508616 7.905929 29 C 4.219617 7.691452 9.824779 3.511104 6.863621 30 C 5.067175 8.769301 10.818403 2.596150 7.931469 31 C 6.471570 9.924003 11.998221 1.157623 9.260208 32 H 3.327837 4.937880 5.917096 10.937141 2.141790 33 H 3.002265 2.717934 4.206461 9.429682 2.157013 34 H 3.964623 3.301471 3.915743 11.013566 2.200144 35 H 2.736640 5.324765 7.090363 9.246023 2.805021 36 H 4.026037 5.483471 6.792485 11.004284 2.764259 37 H 3.218077 6.405814 7.851944 10.085262 3.493645 38 H 3.784053 2.055598 4.157042 9.697104 1.936054 39 H 5.210004 3.597031 4.929357 11.436015 2.718803 40 H 7.577496 5.771737 5.173971 15.033769 4.716348 41 H 7.525433 5.224023 5.630689 13.908284 4.716928 42 H 6.375720 3.225888 2.152638 13.013043 3.915693 43 H 3.356719 7.309256 8.648365 7.730722 5.766030 44 H 7.252700 2.101675 2.149233 12.298737 4.911049 45 H 4.091020 8.444849 10.107122 5.636527 7.095211 46 H 2.457842 5.881210 8.038412 5.657044 4.773995 47 H 5.840956 9.887258 11.734382 3.484614 8.890321 48 H 4.855248 7.832866 10.030385 3.488474 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865562 4.488808 17 C 3.540496 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397538 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878709 5.823146 20 C 4.715154 4.820695 2.436212 4.643477 6.139192 21 C 4.798981 2.529501 3.432430 6.006823 5.383484 22 C 3.914182 4.486469 6.153449 4.777196 2.434962 23 C 5.054976 5.078531 2.790128 5.177275 6.507903 24 C 4.935172 5.536407 7.009761 5.305166 3.583004 25 C 5.598197 3.471374 4.013390 6.513563 6.174337 26 C 6.157032 6.686697 8.308602 6.563294 4.720352 27 C 5.212392 5.775201 7.007559 5.349936 4.119446 28 C 7.349309 7.819774 9.410529 7.634247 5.969768 29 C 6.575060 7.053782 8.279940 6.615471 5.505195 30 C 7.528947 7.979819 9.398252 7.657092 6.297704 31 C 8.912520 9.315694 10.705811 8.968462 7.718096 32 H 1.095536 2.816881 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176297 2.632276 34 H 2.720489 1.090097 2.898701 4.205174 3.013710 35 H 2.156734 4.157008 3.525813 1.090357 2.726636 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754805 3.745020 39 H 3.719525 3.919078 2.131040 3.554161 4.901273 40 H 5.164355 5.043938 3.425743 5.676771 6.473867 41 H 5.594659 5.741793 3.423487 5.334123 6.994421 42 H 4.941530 2.862908 3.749434 6.235335 5.514705 43 H 4.949763 5.344547 7.149276 5.826937 3.494838 44 H 6.458258 4.454274 4.801485 7.240104 7.034432 45 H 6.335083 6.866063 8.578388 6.859831 4.841215 46 H 4.560336 5.158794 6.151001 4.602048 3.712584 47 H 8.289509 8.732532 10.400812 8.605166 6.867503 48 H 7.044922 7.487017 8.529240 6.954255 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765453 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394140 4.197540 6.839907 4.125302 4.818331 22 C 6.637264 7.242007 1.368108 7.991679 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742085 1.474970 9.246087 9.113559 25 C 4.527223 4.172292 7.361978 5.128000 4.806467 26 C 9.113410 9.103343 2.508847 10.476022 10.470325 27 C 8.079066 7.506715 2.481873 9.378409 8.881027 28 C 10.306390 10.094893 3.779219 11.661059 11.474067 29 C 9.400934 8.676613 3.761309 10.682297 10.038909 30 C 10.435764 9.905000 4.267204 11.755366 11.279614 31 C 11.788897 11.129895 5.705713 13.093351 12.493631 32 H 2.764008 3.827947 4.316423 3.978457 4.790765 33 H 4.121787 4.472361 3.626693 5.449166 5.724480 34 H 2.942639 4.214238 4.642654 4.232652 5.214965 35 H 4.577619 3.786320 4.055876 5.598614 4.952844 36 H 3.417938 2.943274 5.331432 4.193469 3.797782 37 H 4.595752 4.579260 4.296010 5.552193 5.533387 38 H 3.969434 2.874382 4.901447 5.023340 4.187873 39 H 3.352741 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323616 4.699965 7.061419 3.988983 5.211821 43 H 7.551035 8.276480 2.211949 8.896380 9.535874 44 H 5.402224 4.693538 8.106451 5.875226 5.211890 45 H 9.239827 9.497023 2.735935 10.604711 10.837895 46 H 7.305296 6.537640 2.666693 8.560527 7.901777 47 H 11.245068 11.129997 4.657203 12.608265 12.507578 48 H 9.738720 8.758985 4.631820 10.965079 10.087362 21 22 23 24 25 21 C 0.000000 22 C 6.811462 0.000000 23 C 4.763817 8.815019 0.000000 24 C 7.894116 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228527 8.128344 0.000000 26 C 8.980144 3.028772 11.066725 1.400548 9.295101 27 C 8.047140 3.765215 9.704325 1.400289 7.931182 28 C 10.048204 4.410189 12.167559 2.421230 10.159216 29 C 9.221513 4.947468 10.938252 2.420434 8.923968 30 C 10.157364 5.207352 12.109939 2.792412 9.990687 31 C 11.415381 6.621859 13.386669 4.230939 11.103768 32 H 4.775927 4.234029 4.824292 5.696455 5.927199 33 H 3.249921 3.800405 6.104907 4.647130 3.886487 34 H 2.646207 4.410913 5.194181 5.927475 4.133393 35 H 6.317092 4.857263 5.723629 4.842774 6.503502 36 H 5.993521 5.800002 4.322656 6.365258 6.457574 37 H 6.880147 4.686021 5.939092 5.334313 7.534543 38 H 3.771888 5.611243 5.075620 5.596459 3.255599 39 H 4.695320 7.212739 3.374476 7.350498 4.263911 40 H 4.572053 8.505816 2.162047 9.972984 5.820622 41 H 5.659547 9.383925 2.139944 9.782485 5.328565 42 H 1.081186 6.830509 4.884042 8.231116 3.149098 43 H 7.528489 1.079716 9.783721 2.942528 8.467955 44 H 3.131976 8.537504 5.763318 8.743892 1.080287 45 H 9.133838 2.734616 11.312911 2.160692 9.671361 46 H 7.397592 4.023471 8.789955 2.144554 7.166097 47 H 10.926275 5.077215 13.163931 3.406426 11.098931 48 H 9.545813 5.889413 11.089645 3.405707 9.021106 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755075 4.908998 6.846550 6.150373 7.016364 34 H 6.962566 6.385371 8.189937 7.704147 8.516615 35 H 6.162554 4.636106 7.099715 5.818027 6.952361 36 H 7.643240 6.328627 8.696040 7.561445 8.660590 37 H 6.466068 5.532122 7.557644 6.772074 7.691286 38 H 6.936988 5.226507 7.792182 6.311369 7.520280 39 H 8.741367 6.936237 9.624965 8.014139 9.302229 40 H 11.144698 10.212320 12.378222 11.543042 12.560934 41 H 11.163369 9.420705 12.093965 10.500023 11.792785 42 H 9.247491 8.547082 10.396228 9.777049 10.636752 43 H 2.923157 4.302693 4.254192 5.302102 5.282165 44 H 9.916611 8.402482 10.679106 9.285003 10.390063 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339938 3.341164 0.000000 34 H 9.893807 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238097 4.687728 0.000000 36 H 9.943484 2.509401 4.736686 4.532745 1.778523 37 H 9.003752 2.491901 4.900989 4.835081 1.775137 38 H 8.697807 4.037876 2.548373 3.499531 3.434283 39 H 10.458421 4.277054 4.511722 4.671528 3.439444 40 H 13.925416 4.518389 6.127530 4.698699 6.488548 41 H 12.943035 5.762700 6.580688 6.223675 5.501803 42 H 11.942075 4.683690 3.643021 2.539146 6.703803 43 H 6.625246 5.171891 4.617357 5.172912 5.919774 44 H 11.413954 6.866881 4.775142 5.184956 7.118370 45 H 4.588771 6.832742 5.972509 6.974445 6.619803 46 H 4.605526 5.574613 4.396597 5.879915 3.792296 47 H 2.671225 8.955802 7.747512 9.034590 8.115527 48 H 2.672553 8.056065 6.631177 8.241823 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791469 0.000000 39 H 3.052551 4.605694 2.415214 0.000000 40 H 5.022558 6.229366 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751085 2.506493 4.295010 42 H 6.219087 6.998005 4.581570 5.354602 4.198453 43 H 6.846023 5.664852 6.588520 8.267682 9.343649 44 H 7.141362 8.294919 3.774556 4.628909 6.596020 45 H 7.947493 6.666691 7.464459 9.246995 11.185467 46 H 5.505028 4.936382 4.298994 5.911025 9.446102 47 H 9.679170 8.465163 8.829150 10.685874 13.288421 48 H 7.813034 7.194291 6.398704 7.991235 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138519 0.000000 43 H 10.425419 7.478807 0.000000 44 H 5.536321 4.164860 9.324058 0.000000 45 H 11.601782 9.278643 2.277369 10.372195 0.000000 46 H 8.396524 7.964871 4.766835 7.606829 4.292403 47 H 13.148089 11.227654 4.714404 11.628774 2.464819 48 H 10.444468 10.192803 6.321576 9.266650 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890464 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962986968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000119 -0.000002840 -0.000001681 2 9 -0.000000040 -0.000002279 -0.000001002 3 9 0.000000086 0.000001135 -0.000001399 4 8 -0.000000031 0.000001294 0.000000394 5 7 -0.000000636 -0.000000878 0.000002216 6 7 -0.000000258 -0.000000194 -0.000000839 7 7 -0.000000249 -0.000000033 0.000002951 8 7 -0.000000278 -0.000001230 0.000004030 9 7 -0.000000091 0.000002441 0.000001608 10 6 0.000000118 -0.000000040 -0.000000162 11 6 0.000000107 -0.000000397 -0.000001708 12 6 0.000000011 -0.000001268 0.000000991 13 6 -0.000000057 0.000000320 -0.000000500 14 6 0.000000178 0.000000962 -0.000002778 15 6 0.000000219 -0.000001033 -0.000001605 16 6 0.000000222 -0.000000776 -0.000000976 17 6 0.000000061 0.000001821 -0.000000431 18 6 -0.000000006 -0.000000978 -0.000000821 19 6 -0.000000189 -0.000000613 -0.000001402 20 6 0.000000195 0.000002110 -0.000000683 21 6 -0.000000038 -0.000001901 0.000002794 22 6 0.000000001 -0.000002768 -0.000000952 23 6 0.000000215 0.000000928 -0.000000944 24 6 0.000000162 -0.000000308 -0.000000205 25 6 -0.000000039 0.000000165 0.000004233 26 6 0.000000058 -0.000000999 -0.000000415 27 6 0.000000039 0.000001238 0.000000094 28 6 -0.000000254 -0.000000396 0.000000219 29 6 0.000000105 0.000001933 0.000000684 30 6 0.000000005 0.000001146 0.000000608 31 6 0.000000201 0.000002153 0.000001021 32 1 0.000000075 -0.000001321 -0.000002215 33 1 -0.000000127 -0.000001266 0.000001434 34 1 -0.000000193 -0.000002436 0.000000524 35 1 0.000000239 0.000001892 -0.000002262 36 1 0.000000278 0.000001405 -0.000002990 37 1 0.000000280 0.000000676 -0.000003894 38 1 -0.000000003 0.000001468 0.000001516 39 1 0.000000143 0.000002715 0.000000006 40 1 0.000000066 -0.000001533 -0.000001534 41 1 0.000000201 0.000003237 -0.000000527 42 1 -0.000000309 -0.000002868 0.000002128 43 1 -0.000000077 -0.000003516 -0.000001034 44 1 -0.000000307 0.000001039 0.000004938 45 1 -0.000000042 -0.000002218 -0.000000777 46 1 0.000000033 0.000001798 0.000000176 47 1 -0.000000023 -0.000000922 0.000000121 48 1 0.000000067 0.000003133 0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000062 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 4.59D-11 DEPred=-2.31D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.23180133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95245 -0.00000 0.00000 -0.00003 -0.00003 -2.95249 D90 0.18957 -0.00000 0.00000 -0.00003 -0.00003 0.18954 D91 0.19922 -0.00000 0.00000 -0.00003 -0.00003 0.19919 D92 -2.94194 -0.00000 0.00000 -0.00003 -0.00003 -2.94198 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000022 0.000004 NO Predicted change in Energy=-2.086516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575288 2.611109 2 9 0 -3.549015 -0.892824 1.752686 3 9 0 -6.948407 -0.977035 -1.461323 4 8 0 -0.786726 0.285427 -1.240535 5 7 0 -2.176573 2.001763 0.771952 6 7 0 1.562166 -1.048761 0.241943 7 7 0 -1.970191 2.735662 -0.340507 8 7 0 -3.793241 3.475019 0.761704 9 7 0 8.674541 0.822546 -1.718244 10 6 0 -1.503634 -0.190090 -0.129150 11 6 0 -0.871357 -1.552362 0.278024 12 6 0 -1.367116 0.826948 1.029336 13 6 0 -2.977650 -0.400926 -0.488535 14 6 0 -0.777682 -2.496309 -0.923307 15 6 0 0.491059 -1.368095 0.895004 16 6 0 -3.933644 -0.747348 0.463659 17 6 0 -3.427259 -0.257165 -1.801621 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271763 -0.946248 0.173250 20 6 0 -4.761810 -0.448906 -2.146726 21 6 0 -3.273802 2.445885 1.406121 22 6 0 2.401164 -1.189170 2.394512 23 6 0 -5.660471 -0.789926 -1.148808 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963027 3.608056 -0.300683 26 6 0 5.147293 -0.667900 1.228105 27 6 0 4.015777 -0.122128 -0.835242 28 6 0 6.361365 -0.307422 0.665613 29 6 0 5.226185 0.239271 -1.407629 30 6 0 6.402985 0.149093 -0.656883 31 6 0 7.661387 0.522238 -1.245566 32 1 0 -1.530176 -1.985196 1.038821 33 1 0 -0.318855 1.128054 1.100280 34 1 0 -1.690830 0.404716 1.980777 35 1 0 -0.106673 -2.071763 -1.670560 36 1 0 -1.762969 -2.646168 -1.370746 37 1 0 -0.385888 -3.465412 -0.607126 38 1 0 -1.007181 1.226945 -1.351381 39 1 0 -2.700792 0.003003 -2.562546 40 1 0 -5.980663 -1.210161 0.947696 41 1 0 -5.109340 -0.338290 -3.166638 42 1 0 -3.641001 1.995462 2.317848 43 1 0 3.078621 -1.157048 3.234635 44 1 0 -3.084640 4.365037 -1.061742 45 1 0 5.127623 -1.037420 2.247903 46 1 0 3.095202 -0.057296 -1.403583 47 1 0 7.278738 -0.382204 1.238586 48 1 0 5.267627 0.592331 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969741 3.350234 6.052368 2.987907 0.000000 6 N 2.561670 5.332056 8.679637 3.081411 4.854356 7 N 5.886816 4.476612 6.310545 2.866058 1.348616 8 N 7.035492 4.485504 5.892173 4.818879 2.187283 9 N 9.349406 12.822058 15.728350 9.488534 11.195459 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818292 12 C 3.566917 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956147 4.172815 6.377734 2.799780 5.006341 15 C 1.746748 4.157366 7.813505 2.987875 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753478 3.645580 18 C 2.536693 6.244596 9.935619 4.328062 5.669019 19 C 6.519914 2.337805 2.341775 4.861211 4.316181 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809638 3.367912 5.782849 4.225863 1.342880 22 C 1.716806 5.992027 10.115678 5.054765 5.811233 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622744 11.090075 5.126008 6.663000 25 C 7.005423 4.981730 6.184933 4.081601 2.085482 26 C 4.705203 8.715018 12.394940 6.497353 7.808597 27 C 4.970297 8.032273 11.015269 4.836775 6.740859 28 C 6.079881 9.986994 13.495268 7.421595 8.845339 29 C 6.288640 9.395390 12.235316 6.015409 7.915666 30 C 6.759824 10.292420 13.422926 7.214650 8.892849 31 C 8.194243 11.690382 14.688106 8.451433 10.151100 32 H 2.793711 2.403870 6.051804 3.302107 4.047825 33 H 3.273678 3.865684 7.412433 2.531469 2.079010 34 H 3.199759 2.277825 6.434237 3.347908 2.061010 35 H 4.393192 4.995820 6.931921 2.490730 5.181116 36 H 4.824825 4.002499 5.448208 3.092613 5.134733 37 H 3.899063 4.710869 7.070242 3.825006 5.915945 38 H 5.158968 4.537574 6.337806 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190556 2.588100 4.773247 5.439620 42 H 5.661331 2.944498 5.835821 4.871673 2.129409 43 H 2.453881 6.796436 11.073650 6.086772 6.607568 44 H 7.963900 5.981786 6.605005 4.685680 3.126034 45 H 4.432968 8.691961 12.632993 6.992757 8.047754 46 H 4.894652 7.403091 10.085799 3.900437 6.063356 47 H 6.784592 10.851970 14.493274 8.464247 9.762374 48 H 7.113974 9.871684 12.354615 6.178097 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902683 12.985814 0.000000 10 C 3.205332 2.970247 4.412363 10.351131 0.000000 11 C 2.485347 4.469582 5.834887 10.037403 1.556069 12 C 3.566365 2.425563 3.601388 10.410768 1.547609 13 C 4.643621 3.297737 4.153461 11.780604 1.531774 14 C 2.987991 5.397708 6.898523 10.049440 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508533 4.078380 4.235201 12.891532 2.562598 17 C 5.449508 3.635233 4.542442 12.150157 2.549900 18 C 1.380016 6.078978 7.825423 6.863330 4.397177 19 C 6.835043 4.972000 4.698926 14.184702 3.855129 20 C 6.786622 4.604024 4.979386 13.503174 3.841003 21 C 6.079017 2.198654 1.320684 12.456315 3.526885 22 C 2.314559 6.480230 7.924101 7.766404 4.755469 23 C 7.359869 5.167329 5.032530 14.436652 4.321898 24 C 2.458056 6.843441 8.752874 5.388561 5.513377 25 C 6.515962 1.322263 1.354851 12.049960 4.072489 26 C 3.737741 8.043840 9.864810 4.831551 6.804798 27 C 2.835345 6.651582 8.744740 4.834893 5.564807 28 C 4.874566 8.926784 10.836611 3.508616 7.905924 29 C 4.219615 7.691459 9.824771 3.511104 6.863623 30 C 5.067176 8.769293 10.818373 2.596150 7.931467 31 C 6.471570 9.923995 11.998190 1.157623 9.260206 32 H 3.327837 4.937880 5.917112 10.937142 2.141791 33 H 3.002249 2.717937 4.206453 9.429665 2.157013 34 H 3.964609 3.301471 3.915742 11.013549 2.200144 35 H 2.736645 5.324760 7.090380 9.246028 2.805020 36 H 4.026040 5.483469 6.792517 11.004288 2.764260 37 H 3.218080 6.405811 7.851964 10.085264 3.493645 38 H 3.784054 2.055597 4.157054 9.697106 1.936053 39 H 5.210008 3.597035 4.929400 11.436027 2.718803 40 H 7.577494 5.771731 5.174005 15.033767 4.716348 41 H 7.525436 5.224026 5.630747 13.908298 4.716928 42 H 6.375706 3.225888 2.152638 13.013007 3.915709 43 H 3.356719 7.309264 8.648348 7.730726 5.766032 44 H 7.252697 2.101676 2.149233 12.298723 4.911058 45 H 4.091025 8.444820 10.107063 5.636525 7.095205 46 H 2.457837 5.881237 8.038431 5.657045 4.774003 47 H 5.840958 9.887230 11.734322 3.484613 8.890314 48 H 4.855245 7.832884 10.030391 3.488476 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488806 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397528 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878718 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139190 21 C 4.798992 2.529501 3.432457 6.006840 5.383481 22 C 3.914182 4.486465 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536394 7.009761 5.305169 3.583005 25 C 5.598205 3.471375 4.013407 6.513575 6.174339 26 C 6.157035 6.686674 8.308599 6.563306 4.720354 27 C 5.212390 5.775199 7.007564 5.349928 4.119444 28 C 7.349311 7.819751 9.410526 7.634258 5.969769 29 C 6.575058 7.053777 8.279945 6.615465 5.505194 30 C 7.528947 7.979805 9.398253 7.657095 6.297704 31 C 8.912520 9.315680 10.705813 8.968465 7.718096 32 H 1.095536 2.816884 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013703 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724733 38 H 3.224586 2.440771 2.697632 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554155 4.901273 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594655 5.741796 3.423487 5.334120 6.994420 42 H 4.941544 2.862908 3.749466 6.235358 5.514700 43 H 4.949763 5.344545 7.149275 5.826936 3.494838 44 H 6.458266 4.454275 4.801502 7.240116 7.034435 45 H 6.335089 6.866033 8.578384 6.859851 4.841220 46 H 4.560331 5.158804 6.151010 4.602030 3.712581 47 H 8.289512 8.732504 10.400807 8.605180 6.867505 48 H 7.044918 7.487019 8.529247 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394166 4.197576 6.839887 4.125335 4.818372 22 C 6.637258 7.242008 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742090 1.474970 9.246085 9.113563 25 C 4.527236 4.172321 7.361969 5.128018 4.806500 26 C 9.113403 9.103345 2.508848 10.476017 10.470328 27 C 8.079067 7.506724 2.481873 9.378413 8.881036 28 C 10.306383 10.094897 3.779219 11.661055 11.474071 29 C 9.400936 8.676622 3.761310 10.682300 10.038919 30 C 10.435761 9.905007 4.267204 11.755366 11.279622 31 C 11.788895 11.129903 5.705714 13.093352 12.493640 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626681 5.449166 5.724482 34 H 2.942637 4.214239 4.642639 4.232651 5.214966 35 H 4.577627 3.786322 4.055881 5.598622 4.952847 36 H 3.417951 2.943272 5.331435 4.193482 3.797782 37 H 4.595761 4.579258 4.296012 5.552202 5.533386 38 H 3.969432 2.874383 4.901452 5.023339 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323652 4.700004 7.061394 3.989028 5.211868 43 H 7.551028 8.276481 2.211950 8.896372 9.535873 44 H 5.402235 4.693566 8.106446 5.875242 5.211923 45 H 9.239818 9.497024 2.735936 10.604703 10.837896 46 H 7.305302 6.537652 2.666694 8.560534 7.901788 47 H 11.245059 11.129999 4.657203 12.608258 12.507581 48 H 9.738724 8.758996 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894091 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228553 8.128330 0.000000 26 C 8.980100 3.028771 11.066724 1.400548 9.295068 27 C 8.047134 3.765218 9.704332 1.400289 7.931187 28 C 10.048159 4.410189 12.167559 2.421230 10.159183 29 C 9.221503 4.947471 10.938259 2.420435 8.923969 30 C 10.157335 5.207354 12.109943 2.792413 9.990670 31 C 11.415351 6.621861 13.386674 4.230940 11.103749 32 H 4.775942 4.234027 4.824286 5.696455 5.927209 33 H 3.249913 3.800403 6.104909 4.647113 3.886484 34 H 2.646205 4.410903 5.194182 5.927459 4.133393 35 H 6.317105 4.857266 5.723636 4.842780 6.503511 36 H 5.993548 5.800001 4.322663 6.365261 6.457592 37 H 6.880163 4.686019 5.939097 5.334316 7.534554 38 H 3.771897 5.611252 5.075620 5.596462 3.255609 39 H 4.695352 7.212743 3.374477 7.350505 4.263941 40 H 4.572081 8.505807 2.162048 9.972980 5.820636 41 H 5.659590 9.383926 2.139944 9.782492 5.328602 42 H 1.081186 6.830484 4.884092 8.231086 3.149098 43 H 7.528471 1.079716 9.783716 2.942529 8.467952 44 H 3.131976 8.537503 5.763344 8.743882 1.080287 45 H 9.133782 2.734612 11.312908 2.160692 9.671317 46 H 7.397606 4.023476 8.789965 2.144554 7.166124 47 H 10.926219 5.077213 13.163929 3.406425 11.098886 48 H 9.545814 5.889417 11.089655 3.405707 9.021120 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755046 4.908994 6.846522 6.150366 7.016346 34 H 6.962539 6.385366 8.189912 7.704140 8.516598 35 H 6.162569 4.636100 7.099727 5.818022 6.952366 36 H 7.643252 6.328621 8.696051 7.561441 8.660594 37 H 6.466084 5.532110 7.557658 6.772064 7.691289 38 H 6.936983 5.226519 7.792177 6.311379 7.520282 39 H 8.741373 6.936248 9.624972 8.014151 9.302239 40 H 11.144689 10.212321 12.378214 11.543044 12.560931 41 H 11.163375 9.420716 12.093973 10.500036 11.792796 42 H 9.247440 8.547071 10.396177 9.777033 10.636718 43 H 2.923154 4.302699 4.254191 5.302108 5.282169 44 H 9.916581 8.402492 10.679075 9.285009 10.390049 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339920 3.341167 0.000000 34 H 9.893790 2.573863 1.783483 0.000000 35 H 8.200745 3.061796 4.238089 4.687725 0.000000 36 H 9.943488 2.509400 4.736685 4.532748 1.778523 37 H 9.003755 2.491902 4.900985 4.835081 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434278 39 H 10.458432 4.277046 4.511725 4.671529 3.439440 40 H 13.925414 4.518387 6.127529 4.698697 6.488558 41 H 12.943048 5.762691 6.580692 6.223677 5.501805 42 H 11.942039 4.683709 3.643011 2.539145 6.703819 43 H 6.625250 5.171889 4.617359 5.172904 5.919775 44 H 11.413939 6.866890 4.775141 5.184956 7.118380 45 H 4.588771 6.832748 5.972473 6.974412 6.619825 46 H 4.605526 5.574608 4.396608 5.879920 3.792277 47 H 2.671226 8.955806 7.747479 9.034559 8.115543 48 H 2.672554 8.056061 6.631178 8.241821 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052542 4.605687 2.415218 0.000000 40 H 5.022573 6.229377 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219121 6.998027 4.581579 5.354637 4.198494 43 H 6.846021 5.664848 6.588531 8.267687 9.343637 44 H 7.141379 8.294931 3.774566 4.628941 6.596031 45 H 7.947512 6.666719 7.464450 9.246999 11.185456 46 H 5.505013 4.936354 4.299017 5.911039 9.446108 47 H 9.679185 8.465183 8.829142 10.685880 13.288411 48 H 7.813024 7.194272 6.398719 7.991249 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138567 0.000000 43 H 10.425420 7.478780 0.000000 44 H 5.536360 4.164860 9.324059 0.000000 45 H 11.601787 9.278580 2.277358 10.372153 0.000000 46 H 8.396537 7.964879 4.766843 7.606861 4.292403 47 H 13.148095 11.227592 4.714401 11.628732 2.464817 48 H 10.444483 10.192799 6.321583 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954992622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2462 957. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000002983 -0.000001786 2 9 -0.000000049 -0.000002293 -0.000001190 3 9 0.000000108 0.000001163 -0.000001382 4 8 0.000000065 0.000001432 0.000000353 5 7 -0.000000059 -0.000001211 0.000002193 6 7 0.000000107 -0.000000266 -0.000001133 7 7 0.000000057 0.000000451 0.000003548 8 7 -0.000000411 -0.000000993 0.000003831 9 7 0.000000013 0.000002619 0.000001519 10 6 -0.000000115 0.000000041 -0.000000043 11 6 0.000000105 -0.000000387 -0.000001637 12 6 -0.000000136 -0.000001250 0.000001053 13 6 0.000000013 0.000000325 -0.000000602 14 6 0.000000202 0.000000950 -0.000002792 15 6 -0.000000076 -0.000000993 -0.000001163 16 6 -0.000000006 -0.000000812 -0.000000885 17 6 0.000000208 0.000001790 -0.000000263 18 6 -0.000000003 -0.000001122 -0.000000722 19 6 0.000000186 -0.000000604 -0.000001138 20 6 0.000000093 0.000002107 -0.000000670 21 6 -0.000000162 -0.000001997 0.000002603 22 6 -0.000000116 -0.000002527 -0.000001054 23 6 0.000000103 0.000000884 -0.000001119 24 6 -0.000000058 -0.000000294 -0.000000391 25 6 -0.000000482 -0.000000095 0.000003957 26 6 0.000000187 -0.000001097 -0.000000315 27 6 0.000000107 0.000001341 0.000000028 28 6 0.000000047 -0.000000276 -0.000000162 29 6 0.000000269 0.000001977 0.000000866 30 6 0.000000118 0.000001261 0.000000572 31 6 -0.000000341 0.000001720 0.000001341 32 1 0.000000110 -0.000001292 -0.000002255 33 1 -0.000000174 -0.000001337 0.000001389 34 1 -0.000000124 -0.000002380 0.000000444 35 1 0.000000240 0.000001887 -0.000002262 36 1 0.000000260 0.000001429 -0.000003002 37 1 0.000000261 0.000000642 -0.000003862 38 1 -0.000000019 0.000001456 0.000001442 39 1 0.000000124 0.000002745 -0.000000021 40 1 0.000000014 -0.000001535 -0.000001597 41 1 0.000000166 0.000003258 -0.000000568 42 1 -0.000000332 -0.000002934 0.000002229 43 1 -0.000000082 -0.000003482 -0.000001038 44 1 -0.000000268 0.000000963 0.000004969 45 1 -0.000000083 -0.000002303 -0.000000752 46 1 0.000000047 0.000001842 0.000000254 47 1 -0.000000119 -0.000000978 0.000000061 48 1 0.000000029 0.000003159 0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000116 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.55D-11 DEPred=-2.09D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.11580882D-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= 2.99135045D-03 Quartic linear search produced a step of -0.20419. Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A5 2.26580 0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 -0.00000 -0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 -0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 0.00000 -0.00000 0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92191 -0.00000 -0.00000 -0.00000 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2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 -0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 0.00000 0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 -0.00000 0.00000 0.00000 1.32431 D8 3.02914 -0.00000 -0.00000 0.00000 -0.00000 3.02913 D9 0.01535 -0.00000 -0.00000 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-0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.186529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575291 2.611111 2 9 0 -3.549016 -0.892828 1.752686 3 9 0 -6.948403 -0.977041 -1.461329 4 8 0 -0.786725 0.285434 -1.240529 5 7 0 -2.176580 2.001766 0.771953 6 7 0 1.562167 -1.048753 0.241947 7 7 0 -1.970195 2.735665 -0.340505 8 7 0 -3.793256 3.475015 0.761694 9 7 0 8.674542 0.822537 -1.718252 10 6 0 -1.503634 -0.190085 -0.129146 11 6 0 -0.871356 -1.552355 0.278029 12 6 0 -1.367121 0.826953 1.029341 13 6 0 -2.977649 -0.400924 -0.488533 14 6 0 -0.777680 -2.496303 -0.923302 15 6 0 0.491061 -1.368088 0.895009 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427256 -0.257162 -1.801620 18 6 0 2.658346 -0.942789 1.073577 19 6 0 -5.271761 -0.946253 0.173247 20 6 0 -4.761806 -0.448906 -2.146727 21 6 0 -3.273815 2.445884 1.406116 22 6 0 2.401169 -1.189175 2.394514 23 6 0 -5.660468 -0.789929 -1.148811 24 6 0 3.961481 -0.574991 0.488683 25 6 0 -2.963036 3.608054 -0.300689 26 6 0 5.147298 -0.667907 1.228102 27 6 0 4.015778 -0.122124 -0.835241 28 6 0 6.361370 -0.307432 0.665608 29 6 0 5.226186 0.239273 -1.407629 30 6 0 6.402987 0.149087 -0.656887 31 6 0 7.661389 0.522229 -1.245572 32 1 0 -1.530174 -1.985190 1.038826 33 1 0 -0.318861 1.128061 1.100290 34 1 0 -1.690839 0.404720 1.980781 35 1 0 -0.106672 -2.071756 -1.670555 36 1 0 -1.762967 -2.646164 -1.370740 37 1 0 -0.385884 -3.465406 -0.607120 38 1 0 -1.007180 1.226952 -1.351375 39 1 0 -2.700789 0.003010 -2.562544 40 1 0 -5.980663 -1.210169 0.947691 41 1 0 -5.109335 -0.338288 -3.166640 42 1 0 -3.641018 1.995459 2.317841 43 1 0 3.078629 -1.157058 3.234635 44 1 0 -3.084649 4.365033 -1.061750 45 1 0 5.127629 -1.037430 2.247898 46 1 0 3.095202 -0.057286 -1.403578 47 1 0 7.278744 -0.382220 1.238578 48 1 0 5.267626 0.592337 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723047 4.678975 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969753 3.350237 6.052365 2.987905 0.000000 6 N 2.561670 5.332057 8.679636 3.081409 4.854359 7 N 5.886825 4.476615 6.310546 2.866056 1.348616 8 N 7.035508 4.485506 5.892162 4.818874 2.187283 9 N 9.349406 12.822061 15.728347 9.488533 11.195470 10 C 3.804288 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566928 2.870808 6.372482 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829037 14 C 3.956143 4.172810 6.377731 2.799781 5.006339 15 C 1.746748 4.157367 7.813505 2.987875 4.299694 16 C 5.211784 1.353031 3.584286 3.724781 3.277187 17 C 6.212562 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244600 9.935620 4.328063 5.669029 19 C 6.519920 2.337805 2.341775 4.861211 4.316180 20 C 7.362226 4.107718 2.351574 4.142671 4.605201 21 C 5.809654 3.367914 5.782841 4.225860 1.342880 22 C 1.716806 5.992033 10.115682 5.054767 5.811247 23 C 7.466652 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622748 11.090075 5.126009 6.663011 25 C 7.005435 4.981732 6.184927 4.081597 2.085482 26 C 4.705203 8.715024 12.394941 6.497355 7.808611 27 C 4.970297 8.032275 11.015268 4.836775 6.740866 28 C 6.079881 9.987000 13.495269 7.421597 8.845354 29 C 6.288640 9.395392 12.235314 6.015409 7.915674 30 C 6.759824 10.292424 13.422924 7.214651 8.892861 31 C 8.194243 11.690385 14.688103 8.451433 10.151112 32 H 2.793711 2.403866 6.051805 3.302107 4.047824 33 H 3.273688 3.865684 7.412433 2.531472 2.079011 34 H 3.199774 2.277823 6.434233 3.347908 2.061010 35 H 4.393190 4.995816 6.931915 2.490731 5.181115 36 H 4.824822 4.002492 5.448204 3.092616 5.134731 37 H 3.899056 4.710864 7.070239 3.825007 5.915944 38 H 5.158973 4.537575 6.337807 0.973316 2.544868 39 H 6.411980 4.488120 4.496153 2.343316 3.922842 40 H 6.935433 2.581013 2.606578 5.831135 4.981812 41 H 8.315992 5.190556 2.588100 4.773248 5.439616 42 H 5.661349 2.944498 5.835810 4.871670 2.129410 43 H 2.453881 6.796445 11.073655 6.086775 6.607585 44 H 7.963911 5.981788 6.604999 4.685674 3.126034 45 H 4.432968 8.691968 12.632995 6.992759 8.047770 46 H 4.894652 7.403091 10.085796 3.900436 6.063359 47 H 6.784592 10.851977 14.493275 8.464249 9.762391 48 H 7.113974 9.871685 12.354612 6.178096 8.226043 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611175 10.902691 12.985829 0.000000 10 C 3.205332 2.970247 4.412360 10.351132 0.000000 11 C 2.485347 4.469581 5.834885 10.037401 1.556069 12 C 3.566370 2.425563 3.601387 10.410778 1.547609 13 C 4.643620 3.297737 4.153454 11.780603 1.531774 14 C 2.987991 5.397707 6.898517 10.049435 2.544864 15 C 1.294501 4.942173 6.467518 8.865514 2.532863 16 C 5.508532 4.078382 4.235197 12.891533 2.562598 17 C 5.449507 3.635231 4.542431 12.150153 2.549900 18 C 1.380016 6.078984 7.825435 6.863330 4.397179 19 C 6.835042 4.972002 4.698921 14.184702 3.855129 20 C 6.786620 4.604023 4.979373 13.503170 3.841003 21 C 6.079021 2.198654 1.320684 12.456330 3.526883 22 C 2.314560 6.480241 7.924119 7.766404 4.755473 23 C 7.359868 5.167330 5.032520 14.436649 4.321898 24 C 2.458056 6.843448 8.752887 5.388561 5.513379 25 C 6.515962 1.322263 1.354851 12.049972 4.072485 26 C 3.737741 8.043851 9.864828 4.831550 6.804802 27 C 2.835345 6.651586 8.744748 4.834892 5.564809 28 C 4.874566 8.926796 10.836631 3.508616 7.905928 29 C 4.219615 7.691464 9.824781 3.511103 6.863624 30 C 5.067175 8.769302 10.818389 2.596150 7.931469 31 C 6.471569 9.924004 11.998206 1.157623 9.260208 32 H 3.327837 4.937879 5.917109 10.937140 2.141790 33 H 3.002255 2.717937 4.206454 9.429678 2.157013 34 H 3.964616 3.301471 3.915742 11.013562 2.200143 35 H 2.736645 5.324759 7.090374 9.246023 2.805019 36 H 4.026040 5.483468 6.792509 11.004283 2.764260 37 H 3.218079 6.405810 7.851959 10.085256 3.493644 38 H 3.784053 2.055595 4.157050 9.697108 1.936054 39 H 5.210006 3.597031 4.929387 11.436023 2.718803 40 H 7.577493 5.771734 5.174001 15.033768 4.716348 41 H 7.525434 5.224024 5.630732 13.908293 4.716928 42 H 6.375711 3.225888 2.152638 13.013024 3.915706 43 H 3.356720 7.309277 8.648371 7.730726 5.766038 44 H 7.252696 2.101676 2.149234 12.298733 4.911054 45 H 4.091026 8.444832 10.107084 5.636525 7.095209 46 H 2.457836 5.881237 8.038433 5.657044 4.774003 47 H 5.840958 9.887243 11.734345 3.484613 8.890318 48 H 4.855244 7.832886 10.030397 3.488474 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530893 0.000000 14 C 1.530689 3.899267 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865566 4.488807 17 C 3.540494 3.665215 1.395353 3.578470 4.884585 18 C 3.669232 4.397537 5.873520 4.266990 2.215828 19 C 4.443187 4.373028 2.449141 4.878713 5.823144 20 C 4.715151 4.820696 2.436212 4.643476 6.139191 21 C 4.798990 2.529501 3.432452 6.006837 5.383485 22 C 3.914182 4.486478 6.153452 4.777192 2.434962 23 C 5.054975 5.078532 2.790128 5.177276 6.507901 24 C 4.935173 5.536404 7.009763 5.305166 3.583005 25 C 5.598202 3.471375 4.013402 6.513570 6.174340 26 C 6.157035 6.686686 8.308602 6.563302 4.720355 27 C 5.212390 5.775207 7.007564 5.349927 4.119444 28 C 7.349311 7.819764 9.410528 7.634253 5.969769 29 C 6.575058 7.053785 8.279945 6.615463 5.505194 30 C 7.528947 7.979815 9.398254 7.657091 6.297704 31 C 8.912519 9.315690 10.705813 8.968460 7.718095 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454172 4.176296 2.632276 34 H 2.720489 1.090097 2.898698 4.205174 3.013709 35 H 2.156734 4.157005 3.525814 1.090357 2.726638 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724732 38 H 3.224587 2.440771 2.697633 3.754803 3.745024 39 H 3.719522 3.919080 2.131040 3.554156 4.901274 40 H 5.164354 5.043937 3.425743 5.676776 6.473864 41 H 5.594656 5.741795 3.423487 5.334119 6.994420 42 H 4.941543 2.862908 3.749460 6.235354 5.514706 43 H 4.949763 5.344559 7.149281 5.826931 3.494838 44 H 6.458263 4.454275 4.801497 7.240111 7.034436 45 H 6.335089 6.866046 8.578387 6.859847 4.841220 46 H 4.560331 5.158809 6.151009 4.602030 3.712581 47 H 8.289511 8.732518 10.400810 8.605175 6.867505 48 H 7.044917 7.487025 8.529246 6.954242 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765456 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394163 4.197567 6.839899 4.125330 4.818363 22 C 6.637263 7.242011 1.368108 7.991677 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742089 1.474970 9.246086 9.113563 25 C 4.527234 4.172312 7.361978 5.128015 4.806490 26 C 9.113406 9.103346 2.508848 10.476020 10.470328 27 C 8.079068 7.506723 2.481873 9.378413 8.881034 28 C 10.306387 10.094897 3.779220 11.661057 11.474070 29 C 9.400937 8.676620 3.761310 10.682300 10.038916 30 C 10.435763 9.905006 4.267204 11.755367 11.279620 31 C 11.788896 11.129901 5.705713 13.093352 12.493637 32 H 2.764006 3.827941 4.316423 3.978454 4.790758 33 H 4.121786 4.472364 3.626692 5.449166 5.724483 34 H 2.942634 4.214236 4.642652 4.232648 5.214963 35 H 4.577622 3.786319 4.055879 5.598617 4.952843 36 H 3.417945 2.943272 5.331433 4.193475 3.797781 37 H 4.595758 4.579258 4.296007 5.552198 5.533385 38 H 3.969433 2.874384 4.901454 5.023340 4.187876 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323647 4.699995 7.061408 3.989020 5.211857 43 H 7.551035 8.276486 2.211950 8.896378 9.535877 44 H 5.402233 4.693557 8.106453 5.875240 5.211913 45 H 9.239823 9.497025 2.735936 10.604707 10.837898 46 H 7.305302 6.537649 2.666694 8.560533 7.901786 47 H 11.245063 11.129999 4.657203 12.608261 12.507581 48 H 9.738724 8.758993 4.631820 10.965084 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763849 8.815018 0.000000 24 C 7.894104 2.538501 9.762659 0.000000 25 C 2.088158 7.684544 5.228547 8.128340 0.000000 26 C 8.980118 3.028772 11.066725 1.400548 9.295083 27 C 8.047143 3.765218 9.704330 1.400289 7.931193 28 C 10.048178 4.410190 12.167560 2.421230 10.159198 29 C 9.221513 4.947471 10.938257 2.420434 8.923976 30 C 10.157350 5.207354 12.109942 2.792413 9.990682 31 C 11.415366 6.621861 13.386673 4.230939 11.103762 32 H 4.775940 4.234028 4.824286 5.696455 5.927206 33 H 3.249914 3.800416 6.104909 4.647126 3.886485 34 H 2.646205 4.410919 5.194178 5.927472 4.133393 35 H 6.317102 4.857263 5.723630 4.842777 6.503506 36 H 5.993542 5.799998 4.322659 6.365259 6.457586 37 H 6.880161 4.686011 5.939094 5.334311 7.534550 38 H 3.771894 5.611256 5.075621 5.596464 3.255604 39 H 4.695344 7.212746 3.374476 7.350505 4.263930 40 H 4.572079 8.505812 2.162048 9.972982 5.820635 41 H 5.659580 9.383928 2.139944 9.782491 5.328591 42 H 1.081186 6.830505 4.884081 8.231101 3.149098 43 H 7.528493 1.079716 9.783721 2.942530 8.467970 44 H 3.131976 8.537516 5.763338 8.743891 1.080287 45 H 9.133802 2.734613 11.312910 2.160692 9.671333 46 H 7.397609 4.023476 8.789962 2.144554 7.166124 47 H 10.926241 5.077214 13.163931 3.406425 11.098905 48 H 9.545821 5.889417 11.089652 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456937 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755061 4.909005 6.846537 6.150377 7.016360 34 H 6.962555 6.385376 8.189928 7.704150 8.516611 35 H 6.162565 4.636099 7.099723 5.818020 6.952362 36 H 7.643248 6.328620 8.696047 7.561439 8.660590 37 H 6.466077 5.532106 7.557650 6.772059 7.691282 38 H 6.936987 5.226520 7.792181 6.311381 7.520285 39 H 8.741372 6.936246 9.624971 8.014149 9.302237 40 H 11.144693 10.212321 12.378218 11.543044 12.560933 41 H 11.163374 9.420713 12.093971 10.500032 11.792792 42 H 9.247461 8.547081 10.396198 9.777045 10.636735 43 H 2.923154 4.302699 4.254192 5.302109 5.282169 44 H 9.916594 8.402496 10.679090 9.285014 10.390060 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339933 3.341166 0.000000 34 H 9.893803 2.573862 1.783483 0.000000 35 H 8.200741 3.061796 4.238094 4.687726 0.000000 36 H 9.943484 2.509399 4.736687 4.532746 1.778523 37 H 9.003747 2.491902 4.900987 4.835082 1.775137 38 H 8.697811 4.037876 2.548376 3.499531 3.434279 39 H 10.458429 4.277048 4.511726 4.671527 3.439439 40 H 13.925415 4.518386 6.127528 4.698694 6.488552 41 H 12.943044 5.762692 6.580692 6.223674 5.501801 42 H 11.942056 4.683707 3.643012 2.539144 6.703816 43 H 6.625251 5.171890 4.617373 5.172923 5.919773 44 H 11.413950 6.866887 4.775142 5.184956 7.118374 45 H 4.588770 6.832748 5.972488 6.974429 6.619821 46 H 4.605525 5.574608 4.396616 5.879926 3.792278 47 H 2.671225 8.955805 7.747495 9.034576 8.115538 48 H 2.672553 8.056060 6.631187 8.241829 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791466 0.000000 39 H 3.052545 4.605689 2.415218 0.000000 40 H 5.022565 6.229372 5.996732 4.954909 0.000000 41 H 4.444067 6.216188 4.751088 2.506493 4.295010 42 H 6.219113 6.998024 4.581577 5.354628 4.198488 43 H 6.846018 5.664839 6.588537 8.267691 9.343644 44 H 7.141373 8.294925 3.774561 4.628928 6.596031 45 H 7.947508 6.666711 7.464455 9.247000 11.185460 46 H 5.505014 4.936354 4.299016 5.911036 9.446107 47 H 9.679180 8.465174 8.829147 10.685879 13.288415 48 H 7.813022 7.194269 6.398719 7.991245 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138555 0.000000 43 H 10.425423 7.478805 0.000000 44 H 5.536347 4.164860 9.324076 0.000000 45 H 11.601787 9.278603 2.277359 10.372169 0.000000 46 H 8.396534 7.964884 4.766843 7.606859 4.292403 47 H 13.148094 11.227616 4.714402 11.628750 2.464817 48 H 10.444478 10.192807 6.321584 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952273804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 494 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000002882 -0.000001624 2 9 -0.000000029 -0.000002285 -0.000000991 3 9 0.000000208 0.000001165 -0.000001344 4 8 0.000000065 0.000001276 0.000000453 5 7 0.000000030 -0.000000816 0.000002529 6 7 0.000000093 -0.000000310 -0.000000887 7 7 -0.000000285 0.000000076 0.000002982 8 7 -0.000000156 -0.000001118 0.000003974 9 7 -0.000000017 0.000002524 0.000001575 10 6 0.000000077 0.000000019 -0.000000206 11 6 0.000000056 -0.000000296 -0.000001720 12 6 -0.000000135 -0.000001427 0.000000921 13 6 0.000000058 0.000000339 -0.000000579 14 6 0.000000181 0.000000925 -0.000002834 15 6 0.000000226 -0.000001017 -0.000001451 16 6 -0.000000023 -0.000000861 -0.000000906 17 6 0.000000029 0.000001838 -0.000000454 18 6 -0.000000097 -0.000001025 -0.000000886 19 6 -0.000000015 -0.000000587 -0.000001311 20 6 0.000000146 0.000002087 -0.000000614 21 6 -0.000000492 -0.000001933 0.000002451 22 6 -0.000000024 -0.000002600 -0.000001138 23 6 0.000000090 0.000000918 -0.000001119 24 6 0.000000052 -0.000000290 -0.000000250 25 6 -0.000000286 0.000000114 0.000004303 26 6 -0.000000026 -0.000001126 -0.000000457 27 6 -0.000000023 0.000001323 0.000000179 28 6 -0.000000217 -0.000000404 0.000000353 29 6 -0.000000111 0.000001899 0.000000652 30 6 0.000000020 0.000001192 0.000000627 31 6 0.000000291 0.000002071 0.000000987 32 1 0.000000080 -0.000001315 -0.000002155 33 1 -0.000000103 -0.000001318 0.000001328 34 1 -0.000000131 -0.000002407 0.000000556 35 1 0.000000253 0.000001898 -0.000002240 36 1 0.000000255 0.000001412 -0.000003004 37 1 0.000000265 0.000000647 -0.000003870 38 1 -0.000000075 0.000001456 0.000001503 39 1 0.000000161 0.000002722 -0.000000004 40 1 0.000000035 -0.000001524 -0.000001571 41 1 0.000000201 0.000003239 -0.000000525 42 1 -0.000000261 -0.000002875 0.000002220 43 1 -0.000000098 -0.000003486 -0.000001025 44 1 -0.000000266 0.000000971 0.000004982 45 1 -0.000000049 -0.000002219 -0.000000778 46 1 0.000000098 0.000001770 0.000000230 47 1 0.000000006 -0.000000902 0.000000119 48 1 0.000000092 0.000003147 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000074 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= 1.27D-11 DEPred=-1.19D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.20744374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.704886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575287 2.611110 2 9 0 -3.549016 -0.892823 1.752685 3 9 0 -6.948405 -0.977033 -1.461326 4 8 0 -0.786724 0.285427 -1.240534 5 7 0 -2.176573 2.001762 0.771953 6 7 0 1.562166 -1.048761 0.241944 7 7 0 -1.970193 2.735661 -0.340506 8 7 0 -3.793243 3.475018 0.761706 9 7 0 8.674540 0.822546 -1.718246 10 6 0 -1.503633 -0.190090 -0.129150 11 6 0 -0.871357 -1.552361 0.278026 12 6 0 -1.367116 0.826948 1.029337 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777682 -2.496310 -0.923305 15 6 0 0.491059 -1.368095 0.895006 16 6 0 -3.933644 -0.747347 0.463658 17 6 0 -3.427257 -0.257165 -1.801622 18 6 0 2.658343 -0.942790 1.073575 19 6 0 -5.271763 -0.946246 0.173248 20 6 0 -4.761808 -0.448906 -2.146728 21 6 0 -3.273803 2.445884 1.406122 22 6 0 2.401164 -1.189170 2.394513 23 6 0 -5.660470 -0.789924 -1.148810 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963029 3.608055 -0.300683 26 6 0 5.147293 -0.667901 1.228104 27 6 0 4.015776 -0.122127 -0.835242 28 6 0 6.361365 -0.307423 0.665612 29 6 0 5.226183 0.239272 -1.407630 30 6 0 6.402984 0.149093 -0.656884 31 6 0 7.661386 0.522238 -1.245568 32 1 0 -1.530176 -1.985195 1.038823 33 1 0 -0.318854 1.128053 1.100281 34 1 0 -1.690831 0.404715 1.980778 35 1 0 -0.106673 -2.071765 -1.670558 36 1 0 -1.762969 -2.646170 -1.370744 37 1 0 -0.385888 -3.465413 -0.607123 38 1 0 -1.007181 1.226945 -1.351381 39 1 0 -2.700790 0.003003 -2.562547 40 1 0 -5.980664 -1.210159 0.947694 41 1 0 -5.109337 -0.338289 -3.166640 42 1 0 -3.641002 1.995460 2.317849 43 1 0 3.078622 -1.157047 3.234635 44 1 0 -3.084643 4.365035 -1.061742 45 1 0 5.127624 -1.037421 2.247902 46 1 0 3.095201 -0.057294 -1.403582 47 1 0 7.278739 -0.382206 1.238584 48 1 0 5.267625 0.592333 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678975 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969740 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081410 4.854356 7 N 5.886816 4.476609 6.310542 2.866059 1.348616 8 N 7.035492 4.485502 5.892171 4.818880 2.187283 9 N 9.349406 12.822058 15.728347 9.488531 11.195458 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347193 2.385509 3.818291 12 C 3.566917 2.870807 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172815 6.377734 2.799781 5.006341 15 C 1.746748 4.157367 7.813505 2.987875 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277185 17 C 6.212559 3.612753 3.610054 2.753478 3.645580 18 C 2.536694 6.244597 9.935619 4.328061 5.669019 19 C 6.519916 2.337805 2.341775 4.861211 4.316179 20 C 7.362222 4.107718 2.351574 4.142671 4.605204 21 C 5.809637 3.367910 5.782847 4.225863 1.342880 22 C 1.716806 5.992028 10.115678 5.054764 5.811233 23 C 7.466649 3.589917 1.338451 4.991813 4.860081 24 C 3.983416 7.622745 11.090074 5.126006 6.663000 25 C 7.005423 4.981727 6.184929 4.081602 2.085482 26 C 4.705203 8.715019 12.394940 6.497351 7.808598 27 C 4.970297 8.032273 11.015267 4.836773 6.740858 28 C 6.079881 9.986995 13.495267 7.421593 8.845340 29 C 6.288640 9.395390 12.235313 6.015406 7.915665 30 C 6.759824 10.292420 13.422924 7.214647 8.892849 31 C 8.194243 11.690382 14.688103 8.451430 10.151100 32 H 2.793711 2.403870 6.051805 3.302107 4.047823 33 H 3.273677 3.865684 7.412433 2.531469 2.079011 34 H 3.199759 2.277824 6.434236 3.347908 2.061010 35 H 4.393192 4.995820 6.931920 2.490732 5.181116 36 H 4.824825 4.002499 5.448208 3.092615 5.134733 37 H 3.899062 4.710869 7.070242 3.825007 5.915945 38 H 5.158969 4.537573 6.337803 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343315 3.922847 40 H 6.935429 2.581013 2.606577 5.831134 4.981810 41 H 8.315989 5.190557 2.588100 4.773247 5.439620 42 H 5.661330 2.944495 5.835820 4.871674 2.129410 43 H 2.453881 6.796438 11.073651 6.086770 6.607568 44 H 7.963900 5.981782 6.604999 4.685680 3.126034 45 H 4.432968 8.691963 12.632993 6.992756 8.047755 46 H 4.894652 7.403090 10.085796 3.900434 6.063354 47 H 6.784592 10.851972 14.493273 8.464245 9.762375 48 H 7.113974 9.871683 12.354612 6.178093 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902683 12.985814 0.000000 10 C 3.205332 2.970247 4.412363 10.351129 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410767 1.547609 13 C 4.643620 3.297735 4.153460 11.780601 1.531774 14 C 2.987991 5.397708 6.898523 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508533 4.078378 4.235199 12.891531 2.562598 17 C 5.449507 3.635231 4.542442 12.150153 2.549900 18 C 1.380016 6.078978 7.825424 6.863330 4.397176 19 C 6.835043 4.971997 4.698924 14.184701 3.855129 20 C 6.786621 4.604022 4.979385 13.503171 3.841003 21 C 6.079017 2.198654 1.320684 12.456315 3.526885 22 C 2.314559 6.480231 7.924101 7.766404 4.755468 23 C 7.359869 5.167326 5.032529 14.436649 4.321898 24 C 2.458056 6.843442 8.752875 5.388561 5.513376 25 C 6.515963 1.322263 1.354851 12.049961 4.072488 26 C 3.737741 8.043841 9.864811 4.831551 6.804798 27 C 2.835345 6.651582 8.744739 4.834893 5.564806 28 C 4.874566 8.926785 10.836612 3.508616 7.905923 29 C 4.219615 7.691459 9.824770 3.511104 6.863621 30 C 5.067175 8.769294 10.818374 2.596150 7.931466 31 C 6.471570 9.923996 11.998191 1.157623 9.260204 32 H 3.327837 4.937878 5.917110 10.937141 2.141790 33 H 3.002249 2.717938 4.206453 9.429664 2.157013 34 H 3.964609 3.301471 3.915741 11.013549 2.200143 35 H 2.736645 5.324762 7.090381 9.246027 2.805020 36 H 4.026040 5.483469 6.792517 11.004287 2.764261 37 H 3.218080 6.405812 7.851964 10.085264 3.493645 38 H 3.784055 2.055598 4.157055 9.697105 1.936053 39 H 5.210007 3.597034 4.929401 11.436023 2.718803 40 H 7.577494 5.771727 5.174001 15.033766 4.716348 41 H 7.525435 5.224024 5.630747 13.908294 4.716928 42 H 6.375705 3.225888 2.152638 13.013007 3.915709 43 H 3.356719 7.309264 8.648348 7.730726 5.766032 44 H 7.252698 2.101676 2.149233 12.298724 4.911057 45 H 4.091025 8.444822 10.107065 5.636525 7.095204 46 H 2.457836 5.881236 8.038430 5.657045 4.774001 47 H 5.840958 9.887232 11.734324 3.484613 8.890313 48 H 4.855245 7.832883 10.030390 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488807 17 C 3.540493 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397528 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536394 7.009760 5.305169 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174339 26 C 6.157035 6.686674 8.308599 6.563305 4.720354 27 C 5.212389 5.775198 7.007562 5.349928 4.119444 28 C 7.349311 7.819751 9.410525 7.634257 5.969769 29 C 6.575058 7.053776 8.279943 6.615465 5.505194 30 C 7.528947 7.979804 9.398252 7.657095 6.297704 31 C 8.912520 9.315679 10.705811 8.968464 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632271 34 H 2.720487 1.090097 2.898700 4.205173 3.013702 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724733 38 H 3.224587 2.440772 2.697630 3.754803 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901273 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594656 5.741796 3.423487 5.334120 6.994420 42 H 4.941543 2.862908 3.749466 6.235357 5.514700 43 H 4.949763 5.344545 7.149275 5.826935 3.494838 44 H 6.458266 4.454275 4.801499 7.240117 7.034436 45 H 6.335089 6.866034 8.578384 6.859850 4.841220 46 H 4.560330 5.158803 6.151008 4.602031 3.712581 47 H 8.289511 8.732504 10.400806 8.605179 6.867504 48 H 7.044917 7.487017 8.529245 6.954243 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394165 4.197576 6.839887 4.125333 4.818372 22 C 6.637259 7.242008 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527232 4.172319 7.361970 5.128013 4.806497 26 C 9.113403 9.103344 2.508848 10.476017 10.470326 27 C 8.079066 7.506721 2.481873 9.378411 8.881033 28 C 10.306383 10.094895 3.779219 11.661054 11.474069 29 C 9.400935 8.676619 3.761310 10.682299 10.038915 30 C 10.435760 9.905004 4.267204 11.755365 11.279619 31 C 11.788894 11.129900 5.705714 13.093350 12.493636 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121786 4.472364 3.626681 5.449166 5.724483 34 H 2.942637 4.214239 4.642640 4.232651 5.214966 35 H 4.577627 3.786321 4.055880 5.598622 4.952846 36 H 3.417951 2.943273 5.331435 4.193481 3.797783 37 H 4.595762 4.579258 4.296012 5.552202 5.533387 38 H 3.969430 2.874381 4.901452 5.023337 4.187872 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323651 4.700005 7.061394 3.989027 5.211869 43 H 7.551029 8.276481 2.211950 8.896373 9.535873 44 H 5.402231 4.693564 8.106447 5.875237 5.211919 45 H 9.239819 9.497023 2.735936 10.604704 10.837896 46 H 7.305301 6.537648 2.666694 8.560532 7.901785 47 H 11.245059 11.129997 4.657203 12.608258 12.507579 48 H 9.738722 8.758993 4.631821 10.965083 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763855 8.815015 0.000000 24 C 7.894091 2.538501 9.762657 0.000000 25 C 2.088158 7.684531 5.228549 8.128331 0.000000 26 C 8.980101 3.028771 11.066723 1.400548 9.295070 27 C 8.047133 3.765218 9.704330 1.400289 7.931187 28 C 10.048160 4.410189 12.167558 2.421230 10.159184 29 C 9.221502 4.947471 10.938257 2.420435 8.923969 30 C 10.157335 5.207354 12.109941 2.792413 9.990671 31 C 11.415351 6.621861 13.386672 4.230940 11.103750 32 H 4.775940 4.234027 4.824286 5.696455 5.927207 33 H 3.249913 3.800403 6.104909 4.647113 3.886485 34 H 2.646205 4.410904 5.194182 5.927459 4.133392 35 H 6.317105 4.857265 5.723635 4.842779 6.503512 36 H 5.993548 5.800001 4.322663 6.365261 6.457592 37 H 6.880163 4.686018 5.939097 5.334316 7.534554 38 H 3.771897 5.611252 5.075618 5.596462 3.255609 39 H 4.695353 7.212742 3.374477 7.350503 4.263941 40 H 4.572079 8.505808 2.162048 9.972980 5.820631 41 H 5.659590 9.383925 2.139944 9.782490 5.328600 42 H 1.081186 6.830484 4.884092 8.231086 3.149098 43 H 7.528471 1.079716 9.783717 2.942530 8.467952 44 H 3.131976 8.537504 5.763339 8.743884 1.080287 45 H 9.133783 2.734613 11.312908 2.160692 9.671319 46 H 7.397604 4.023475 8.789962 2.144554 7.166123 47 H 10.926220 5.077214 13.163928 3.406425 11.098889 48 H 9.545813 5.889417 11.089652 3.405707 9.021120 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755047 4.908994 6.846522 6.150365 7.016346 34 H 6.962540 6.385365 8.189912 7.704139 8.516598 35 H 6.162568 4.636100 7.099726 5.818022 6.952365 36 H 7.643251 6.328621 8.696050 7.561441 8.660593 37 H 6.466083 5.532110 7.557657 6.772064 7.691288 38 H 6.936984 5.226518 7.792177 6.311378 7.520282 39 H 8.741370 6.936245 9.624969 8.014147 9.302236 40 H 11.144690 10.212320 12.378214 11.543042 12.560930 41 H 11.163373 9.420713 12.093970 10.500032 11.792792 42 H 9.247441 8.547070 10.396178 9.777032 10.636717 43 H 2.923154 4.302699 4.254192 5.302108 5.282169 44 H 9.916583 8.402492 10.679077 9.285009 10.390050 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339920 3.341166 0.000000 34 H 9.893790 2.573861 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687724 0.000000 36 H 9.943487 2.509400 4.736686 4.532747 1.778523 37 H 9.003754 2.491902 4.900985 4.835080 1.775137 38 H 8.697808 4.037875 2.548377 3.499531 3.434279 39 H 10.458428 4.277046 4.511725 4.671529 3.439440 40 H 13.925413 4.518388 6.127529 4.698697 6.488557 41 H 12.943044 5.762691 6.580692 6.223677 5.501804 42 H 11.942039 4.683707 3.643011 2.539144 6.703819 43 H 6.625251 5.171890 4.617358 5.172904 5.919775 44 H 11.413940 6.866888 4.775142 5.184956 7.118382 45 H 4.588771 6.832748 5.972474 6.974413 6.619823 46 H 4.605526 5.574608 4.396607 5.879918 3.792277 47 H 2.671226 8.955806 7.747479 9.034560 8.115542 48 H 2.672554 8.056060 6.631177 8.241820 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052543 4.605688 2.415215 0.000000 40 H 5.022572 6.229377 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506493 4.295010 42 H 6.219120 6.998026 4.581580 5.354638 4.198493 43 H 6.846021 5.664847 6.588532 8.267686 9.343639 44 H 7.141379 8.294931 3.774566 4.628940 6.596026 45 H 7.947511 6.666718 7.464451 9.246997 11.185457 46 H 5.505013 4.936355 4.299015 5.911036 9.446106 47 H 9.679184 8.465182 8.829142 10.685877 13.288412 48 H 7.813023 7.194273 6.398717 7.991245 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425419 7.478779 0.000000 44 H 5.536356 4.164859 9.324059 0.000000 45 H 11.601786 9.278581 2.277359 10.372156 0.000000 46 H 8.396534 7.964877 4.766843 7.606860 4.292403 47 H 13.148093 11.227593 4.714402 11.628735 2.464817 48 H 10.444479 10.192797 6.321583 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956427280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2255 2120. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 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 -0.000000074 -0.000003094 -0.000001656 2 9 -0.000000005 -0.000002304 -0.000001050 3 9 0.000000163 0.000001145 -0.000001363 4 8 0.000000030 0.000001390 0.000000391 5 7 -0.000000206 -0.000001182 0.000002461 6 7 -0.000000000 -0.000000127 -0.000000913 7 7 0.000000102 0.000000518 0.000003035 8 7 -0.000000225 -0.000001356 0.000003824 9 7 0.000000050 0.000002593 0.000001499 10 6 0.000000048 0.000000003 -0.000000172 11 6 0.000000092 -0.000000444 -0.000001645 12 6 -0.000000148 -0.000001455 0.000000957 13 6 0.000000170 0.000000394 -0.000000519 14 6 0.000000208 0.000001015 -0.000002764 15 6 0.000000143 -0.000000900 -0.000001466 16 6 -0.000000047 -0.000000830 -0.000000875 17 6 0.000000024 0.000001803 -0.000000479 18 6 -0.000000074 -0.000001131 -0.000001009 19 6 -0.000000026 -0.000000626 -0.000001283 20 6 0.000000108 0.000002106 -0.000000591 21 6 -0.000000465 -0.000001682 0.000002790 22 6 -0.000000005 -0.000002526 -0.000001042 23 6 0.000000170 0.000000909 -0.000001155 24 6 0.000000061 -0.000000270 -0.000000270 25 6 -0.000000447 0.000000060 0.000004104 26 6 -0.000000052 -0.000001085 -0.000000379 27 6 0.000000011 0.000001234 0.000000265 28 6 -0.000000018 -0.000000368 0.000000185 29 6 0.000000018 0.000001996 0.000000637 30 6 0.000000023 0.000001201 0.000000620 31 6 -0.000000007 0.000001872 0.000001182 32 1 0.000000056 -0.000001340 -0.000002230 33 1 -0.000000169 -0.000001262 0.000001360 34 1 -0.000000147 -0.000002376 0.000000539 35 1 0.000000224 0.000001885 -0.000002256 36 1 0.000000242 0.000001436 -0.000003004 37 1 0.000000262 0.000000648 -0.000003859 38 1 0.000000001 0.000001461 0.000001483 39 1 0.000000123 0.000002732 0.000000005 40 1 0.000000037 -0.000001543 -0.000001571 41 1 0.000000202 0.000003251 -0.000000514 42 1 -0.000000239 -0.000002933 0.000002203 43 1 -0.000000064 -0.000003528 -0.000001002 44 1 -0.000000231 0.000000944 0.000004961 45 1 -0.000000053 -0.000002256 -0.000000809 46 1 0.000000090 0.000001814 0.000000218 47 1 -0.000000036 -0.000000935 0.000000069 48 1 0.000000083 0.000003142 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000083 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= 1.96D-11 DEPred=-5.70D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.02904697D-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= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 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3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00002 0.00002 -2.95246 D90 0.18954 0.00000 0.00000 0.00002 0.00002 0.18956 D91 0.19919 0.00000 0.00000 0.00002 0.00002 0.19921 D92 -2.94197 0.00000 0.00000 0.00002 0.00002 -2.94196 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.951226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742433 -1.575280 2.611117 2 9 0 -3.549015 -0.892835 1.752686 3 9 0 -6.948398 -0.977043 -1.461333 4 8 0 -0.786721 0.285438 -1.240522 5 7 0 -2.176584 2.001769 0.771955 6 7 0 1.562169 -1.048751 0.241950 7 7 0 -1.970193 2.735671 -0.340501 8 7 0 -3.793280 3.474996 0.761672 9 7 0 8.674545 0.822525 -1.718259 10 6 0 -1.503633 -0.190081 -0.129141 11 6 0 -0.871354 -1.552351 0.278038 12 6 0 -1.367124 0.826958 1.029346 13 6 0 -2.977646 -0.400921 -0.488531 14 6 0 -0.777680 -2.496301 -0.923292 15 6 0 0.491063 -1.368083 0.895015 16 6 0 -3.933642 -0.747353 0.463659 17 6 0 -3.427253 -0.257154 -1.801617 18 6 0 2.658349 -0.942785 1.073578 19 6 0 -5.271759 -0.946258 0.173245 20 6 0 -4.761802 -0.448899 -2.146726 21 6 0 -3.273835 2.445872 1.406100 22 6 0 2.401174 -1.189165 2.394516 23 6 0 -5.660464 -0.789929 -1.148814 24 6 0 3.961484 -0.574990 0.488682 25 6 0 -2.963047 3.608046 -0.300700 26 6 0 5.147303 -0.667928 1.228094 27 6 0 4.015777 -0.122105 -0.835235 28 6 0 6.361375 -0.307456 0.665598 29 6 0 5.226185 0.239288 -1.407626 30 6 0 6.402990 0.149082 -0.656890 31 6 0 7.661392 0.522220 -1.245578 32 1 0 -1.530171 -1.985184 1.038836 33 1 0 -0.318864 1.128068 1.100294 34 1 0 -1.690842 0.404726 1.980786 35 1 0 -0.106671 -2.071757 -1.670546 36 1 0 -1.762967 -2.646161 -1.370730 37 1 0 -0.385887 -3.465404 -0.607108 38 1 0 -1.007176 1.226956 -1.351368 39 1 0 -2.700786 0.003023 -2.562539 40 1 0 -5.980660 -1.210180 0.947687 41 1 0 -5.109330 -0.338277 -3.166639 42 1 0 -3.641044 1.995444 2.317821 43 1 0 3.078635 -1.157044 3.234636 44 1 0 -3.084658 4.365023 -1.061762 45 1 0 5.127637 -1.037469 2.247884 46 1 0 3.095199 -0.057252 -1.403567 47 1 0 7.278752 -0.382260 1.238562 48 1 0 5.267623 0.592365 -2.431955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429352 0.000000 3 F 8.723050 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969754 3.350243 6.052363 2.987905 0.000000 6 N 2.561670 5.332056 8.679634 3.081406 4.854364 7 N 5.886823 4.476624 6.310549 2.866057 1.348617 8 N 7.035512 4.485501 5.892128 4.818865 2.187283 9 N 9.349405 12.822064 15.728344 9.488532 11.195480 10 C 3.804287 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127206 6.347192 2.385509 3.818291 12 C 3.566928 2.870811 6.372482 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829036 14 C 3.956144 4.172799 6.377726 2.799784 5.006339 15 C 1.746747 4.157366 7.813505 2.987872 4.299696 16 C 5.211786 1.353032 3.584286 3.724782 3.277190 17 C 6.212565 3.612753 3.610054 2.753479 3.645570 18 C 2.536693 6.244601 9.935619 4.328059 5.669034 19 C 6.519922 2.337806 2.341775 4.861212 4.316182 20 C 7.362229 4.107718 2.351574 4.142672 4.605196 21 C 5.809659 3.367909 5.782813 4.225852 1.342881 22 C 1.716806 5.992036 10.115683 5.054763 5.811250 23 C 7.466656 3.589918 1.338451 4.991813 4.860078 24 C 3.983416 7.622750 11.090073 5.126006 6.663018 25 C 7.005435 4.981734 6.184911 4.081591 2.085483 26 C 4.705202 8.715029 12.394940 6.497354 7.808628 27 C 4.970296 8.032274 11.015264 4.836769 6.740863 28 C 6.079880 9.987004 13.495268 7.421597 8.845371 29 C 6.288640 9.395392 12.235310 6.015404 7.915674 30 C 6.759823 10.292426 13.422922 7.214649 8.892870 31 C 8.194242 11.690388 14.688100 8.451432 10.151122 32 H 2.793711 2.403859 6.051807 3.302107 4.047822 33 H 3.273687 3.865687 7.412432 2.531469 2.079010 34 H 3.199776 2.277828 6.434234 3.347909 2.061010 35 H 4.393189 4.995808 6.931911 2.490734 5.181116 36 H 4.824823 4.002480 5.448197 3.092618 5.134728 37 H 3.899058 4.710851 7.070233 3.825009 5.915944 38 H 5.158967 4.537577 6.337809 0.973316 2.544867 39 H 6.411982 4.488120 4.496153 2.343316 3.922834 40 H 6.935436 2.581014 2.606577 5.831135 4.981816 41 H 8.315995 5.190557 2.588100 4.773248 5.439608 42 H 5.661357 2.944487 5.835775 4.871662 2.129410 43 H 2.453882 6.796449 11.073658 6.086770 6.607588 44 H 7.963910 5.981790 6.604984 4.685668 3.126034 45 H 4.432967 8.691974 12.632994 6.992759 8.047793 46 H 4.894651 7.403087 10.085791 3.900426 6.063346 47 H 6.784591 10.851983 14.493274 8.464250 9.762413 48 H 7.113973 9.871684 12.354607 6.178090 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611176 10.902697 12.985850 0.000000 10 C 3.205333 2.970248 4.412349 10.351134 0.000000 11 C 2.485347 4.469582 5.834875 10.037401 1.556068 12 C 3.566375 2.425563 3.601387 10.410786 1.547609 13 C 4.643620 3.297739 4.153432 11.780603 1.531774 14 C 2.987990 5.397709 6.898502 10.049435 2.544864 15 C 1.294501 4.942173 6.467518 8.865514 2.532863 16 C 5.508532 4.078389 4.235180 12.891534 2.562598 17 C 5.449507 3.635228 4.542397 12.150151 2.549901 18 C 1.380016 6.078985 7.825445 6.863330 4.397179 19 C 6.835041 4.972009 4.698897 14.184702 3.855128 20 C 6.786620 4.604022 4.979334 13.503167 3.841004 21 C 6.079027 2.198655 1.320684 12.456351 3.526873 22 C 2.314560 6.480239 7.924130 7.766403 4.755473 23 C 7.359867 5.167333 5.032487 14.436647 4.321898 24 C 2.458056 6.843450 8.752901 5.388561 5.513380 25 C 6.515965 1.322263 1.354851 12.049985 4.072479 26 C 3.737739 8.043863 9.864857 4.831551 6.804805 27 C 2.835347 6.651577 8.744748 4.834892 5.564806 28 C 4.874565 8.926807 10.836660 3.508616 7.905931 29 C 4.219616 7.691459 9.824785 3.511103 6.863623 30 C 5.067175 8.769306 10.818407 2.596150 7.931471 31 C 6.471570 9.924009 11.998227 1.157623 9.260210 32 H 3.327837 4.937880 5.917097 10.937140 2.141790 33 H 3.002262 2.717934 4.206459 9.429687 2.157013 34 H 3.964621 3.301471 3.915743 11.013570 2.200144 35 H 2.736642 5.324763 7.090362 9.246021 2.805020 36 H 4.026038 5.483469 6.792486 11.004282 2.764259 37 H 3.218079 6.405813 7.851945 10.085257 3.493644 38 H 3.784050 2.055596 4.157041 9.697107 1.936054 39 H 5.210006 3.597024 4.929353 11.436019 2.718803 40 H 7.577492 5.771743 5.173984 15.033769 4.716348 41 H 7.525433 5.224021 5.630689 13.908288 4.716928 42 H 6.375719 3.225888 2.152638 13.013048 3.915695 43 H 3.356720 7.309274 8.648384 7.730723 5.766037 44 H 7.252697 2.101675 2.149233 12.298745 4.911049 45 H 4.091022 8.444850 10.107122 5.636526 7.095213 46 H 2.457840 5.881218 8.038419 5.657044 4.773998 47 H 5.840957 9.887260 11.734383 3.484614 8.890322 48 H 4.855247 7.832874 10.030392 3.488474 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171763 3.063572 1.393057 3.865559 4.488807 17 C 3.540497 3.665213 1.395353 3.578474 4.884587 18 C 3.669231 4.397542 5.873520 4.266989 2.215827 19 C 4.443185 4.373029 2.449141 4.878706 5.823144 20 C 4.715154 4.820694 2.436212 4.643477 6.139192 21 C 4.798982 2.529501 3.432432 6.006824 5.383486 22 C 3.914182 4.486480 6.153454 4.777192 2.434962 23 C 5.054975 5.078531 2.790128 5.177272 6.507902 24 C 4.935173 5.536410 7.009763 5.305165 3.583004 25 C 5.598197 3.471374 4.013391 6.513562 6.174339 26 C 6.157032 6.686699 8.308604 6.563294 4.720353 27 C 5.212392 5.775206 7.007561 5.349933 4.119445 28 C 7.349309 7.819776 9.410530 7.634247 5.969768 29 C 6.575060 7.053786 8.279942 6.615468 5.505195 30 C 7.528947 7.979823 9.398254 7.657091 6.297704 31 C 8.912519 9.315698 10.705813 8.968460 7.718095 32 H 1.095536 2.816881 2.633993 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176298 2.632278 34 H 2.720490 1.090097 2.898700 4.205175 3.013712 35 H 2.156734 4.157007 3.525812 1.090357 2.726636 36 H 2.170214 4.240237 2.700893 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224586 2.440770 2.697633 3.754805 3.745021 39 H 3.719527 3.919077 2.131040 3.554164 4.901276 40 H 5.164351 5.043939 3.425743 5.676766 6.473864 41 H 5.594659 5.741792 3.423487 5.334123 6.994422 42 H 4.941533 2.862908 3.749436 6.235338 5.514708 43 H 4.949763 5.344561 7.149282 5.826932 3.494838 44 H 6.458258 4.454274 4.801486 7.240103 7.034434 45 H 6.335084 6.866064 8.578389 6.859833 4.841216 46 H 4.560335 5.158800 6.151004 4.602044 3.712584 47 H 8.289509 8.732534 10.400813 8.605166 6.867503 48 H 7.044921 7.487022 8.529243 6.954251 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623030 6.765455 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394146 4.197540 6.839911 4.125310 4.818332 22 C 6.637265 7.242012 1.368109 7.991679 8.513466 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742088 1.474970 9.246086 9.113561 25 C 4.527228 4.172290 7.361983 5.128007 4.806468 26 C 9.113409 9.103346 2.508847 10.476021 10.470327 27 C 8.079066 7.506719 2.481873 9.378410 8.881030 28 C 10.306390 10.094896 3.779219 11.661059 11.474069 29 C 9.400935 8.676616 3.761310 10.682298 10.038912 30 C 10.435764 9.905004 4.267204 11.755367 11.279617 31 C 11.788898 11.129899 5.705713 13.093352 12.493634 32 H 2.764005 3.827947 4.316422 3.978453 4.790764 33 H 4.121787 4.472361 3.626699 5.449167 5.724480 34 H 2.942638 4.214236 4.642658 4.232651 5.214963 35 H 4.577617 3.786321 4.055876 5.598611 4.952844 36 H 3.417935 2.943275 5.331432 4.193465 3.797782 37 H 4.595749 4.579261 4.296008 5.552188 5.533386 38 H 3.969436 2.874384 4.901450 5.023343 4.187876 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323623 4.699965 7.061422 3.988991 5.211822 43 H 7.551038 8.276486 2.211950 8.896382 9.535879 44 H 5.402229 4.693536 8.106456 5.875233 5.211891 45 H 9.239826 9.497025 2.735935 10.604710 10.837897 46 H 7.305297 6.537644 2.666694 8.560528 7.901781 47 H 11.245068 11.130000 4.657203 12.608264 12.507581 48 H 9.738722 8.758989 4.631820 10.965081 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811475 0.000000 23 C 4.763822 8.815020 0.000000 24 C 7.894119 2.538500 9.762657 0.000000 25 C 2.088158 7.684548 5.228531 8.128348 0.000000 26 C 8.980146 3.028772 11.066725 1.400548 9.295103 27 C 8.047145 3.765217 9.704327 1.400289 7.931187 28 C 10.048206 4.410189 12.167559 2.421230 10.159219 29 C 9.221519 4.947469 10.938254 2.420434 8.923975 30 C 10.157368 5.207353 12.109940 2.792413 9.990693 31 C 11.415386 6.621859 13.386671 4.230939 11.103775 32 H 4.775930 4.234027 4.824289 5.696454 5.927200 33 H 3.249920 3.800419 6.104907 4.647134 3.886486 34 H 2.646207 4.410924 5.194180 5.927479 4.133393 35 H 6.317092 4.857261 5.723627 4.842775 6.503501 36 H 5.993522 5.799999 4.322653 6.365257 6.457574 37 H 6.880149 4.686013 5.939089 5.334312 7.534542 38 H 3.771887 5.611251 5.075623 5.596461 3.255598 39 H 4.695317 7.212745 3.374476 7.350502 4.263905 40 H 4.572063 8.505815 2.162048 9.972983 5.820632 41 H 5.659547 9.383929 2.139944 9.782488 5.328564 42 H 1.081186 6.830521 4.884047 8.231119 3.149098 43 H 7.528507 1.079716 9.783724 2.942528 8.467975 44 H 3.131976 8.537518 5.763323 8.743896 1.080287 45 H 9.133838 2.734614 11.312911 2.160692 9.671362 46 H 7.397598 4.023473 8.789957 2.144554 7.166105 47 H 10.926276 5.077214 13.163931 3.406425 11.098933 48 H 9.545820 5.889415 11.089648 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522087 8.388422 33 H 5.755078 4.909004 6.846553 6.150379 7.016369 34 H 6.962568 6.385376 8.189940 7.704152 8.516619 35 H 6.162556 4.636105 7.099716 5.818025 6.952360 36 H 7.643240 6.328625 8.696040 7.561444 8.660589 37 H 6.466067 5.532118 7.557643 6.772069 7.691283 38 H 6.936989 5.226511 7.792183 6.311374 7.520283 39 H 8.741371 6.936241 9.624969 8.014144 9.302234 40 H 11.144695 10.212320 12.378220 11.543043 12.560933 41 H 11.163372 9.420709 12.093969 10.500028 11.792789 42 H 9.247492 8.547087 10.396230 9.777054 10.636756 43 H 2.923155 4.302695 4.254191 5.302105 5.282166 44 H 9.916613 8.402488 10.679109 9.285010 10.390069 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339943 3.341165 0.000000 34 H 9.893811 2.573860 1.783483 0.000000 35 H 8.200739 3.061796 4.238097 4.687728 0.000000 36 H 9.943483 2.509400 4.736687 4.532745 1.778523 37 H 9.003748 2.491901 4.900990 4.835082 1.775137 38 H 8.697811 4.037876 2.548372 3.499530 3.434282 39 H 10.458426 4.277055 4.511721 4.671526 3.439447 40 H 13.925416 4.518384 6.127531 4.698698 6.488544 41 H 12.943040 5.762699 6.580688 6.223673 5.501804 42 H 11.942080 4.683694 3.643020 2.539147 6.703804 43 H 6.625248 5.171890 4.617375 5.172926 5.919771 44 H 11.413961 6.866882 4.775142 5.184957 7.118368 45 H 4.588771 6.832742 5.972510 6.974447 6.619806 46 H 4.605526 5.574612 4.396605 5.879920 3.792292 47 H 2.671226 8.955802 7.747515 9.034592 8.115528 48 H 2.672553 8.056063 6.631184 8.241828 6.046514 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791468 0.000000 39 H 3.052554 4.605698 2.415215 0.000000 40 H 5.022552 6.229359 5.996735 4.954909 0.000000 41 H 4.444071 6.216192 4.751088 2.506493 4.295010 42 H 6.219090 6.998009 4.581570 5.354600 4.198463 43 H 6.846019 5.664842 6.588531 8.267690 9.343649 44 H 7.141361 8.294918 3.774555 4.628903 6.596030 45 H 7.947495 6.666693 7.464459 9.246999 11.185464 46 H 5.505025 4.936375 4.298999 5.911031 9.446103 47 H 9.679171 8.465162 8.829151 10.685878 13.288419 48 H 7.813031 7.194284 6.398709 7.991240 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138519 0.000000 43 H 10.425424 7.478824 0.000000 44 H 5.536320 4.164859 9.324078 0.000000 45 H 11.601785 9.278643 2.277364 10.372196 0.000000 46 H 8.396528 7.964877 4.766839 7.606838 4.292403 47 H 13.148092 11.227655 4.714403 11.628777 2.464818 48 H 10.444473 10.192809 6.321579 9.266659 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957456432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000058 -0.000002768 -0.000001658 2 9 -0.000000121 -0.000002217 -0.000001185 3 9 -0.000000010 0.000001171 -0.000001427 4 8 -0.000000011 0.000001319 0.000000444 5 7 -0.000000350 -0.000000861 0.000002091 6 7 -0.000000003 -0.000000247 -0.000001064 7 7 -0.000000660 -0.000000343 0.000003363 8 7 -0.000000453 -0.000000817 0.000004061 9 7 -0.000000065 0.000002470 0.000001620 10 6 -0.000000097 0.000000038 -0.000000097 11 6 0.000000012 -0.000000330 -0.000001756 12 6 -0.000000100 -0.000001117 0.000001030 13 6 -0.000000270 0.000000182 -0.000000409 14 6 0.000000189 0.000000942 -0.000002766 15 6 -0.000000116 -0.000001171 -0.000001460 16 6 0.000000346 -0.000000766 -0.000001174 17 6 0.000000291 0.000001772 -0.000000097 18 6 0.000000216 -0.000000982 -0.000000395 19 6 0.000000070 -0.000000553 -0.000001240 20 6 0.000000267 0.000002118 -0.000000802 21 6 0.000000268 -0.000002184 0.000002697 22 6 -0.000000141 -0.000002708 -0.000001164 23 6 0.000000080 0.000000853 -0.000000815 24 6 -0.000000076 -0.000000358 -0.000000398 25 6 0.000000160 0.000000222 0.000004016 26 6 0.000000034 -0.000000964 -0.000000335 27 6 0.000000130 0.000001156 0.000000099 28 6 -0.000000039 -0.000000290 0.000000018 29 6 0.000000111 0.000001908 0.000000721 30 6 -0.000000058 0.000001114 0.000000718 31 6 0.000000163 0.000002139 0.000001021 32 1 0.000000135 -0.000001296 -0.000002255 33 1 -0.000000143 -0.000001340 0.000001454 34 1 -0.000000121 -0.000002399 0.000000405 35 1 0.000000253 0.000001890 -0.000002283 36 1 0.000000290 0.000001405 -0.000002996 37 1 0.000000296 0.000000635 -0.000003890 38 1 -0.000000012 0.000001436 0.000001442 39 1 0.000000123 0.000002702 -0.000000050 40 1 0.000000025 -0.000001505 -0.000001583 41 1 0.000000153 0.000003238 -0.000000609 42 1 -0.000000320 -0.000002907 0.000002229 43 1 -0.000000167 -0.000003486 -0.000001116 44 1 -0.000000331 0.000001071 0.000004939 45 1 -0.000000053 -0.000002186 -0.000000730 46 1 0.000000030 0.000001786 0.000000203 47 1 -0.000000073 -0.000000875 0.000000104 48 1 0.000000089 0.000003107 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004939 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001012 RMS 0.000000169 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= 1.05D-11 DEPred=-1.95D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.33875194D-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= 2.99135053D-03 Quartic linear search produced a step of -0.52829. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 -0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 -0.00000 -0.00000 -0.00000 2.07369 A47 2.20664 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 -0.00000 0.00000 -0.00000 2.08888 A54 1.92693 0.00000 -0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 0.00000 3.12539 D5 -2.87869 0.00000 -0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 -0.00000 -0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 -0.00000 0.00000 0.00000 1.32432 D8 3.02912 0.00000 0.00001 -0.00000 0.00001 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 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0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 -0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 -0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.933914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575290 2.611112 2 9 0 -3.549013 -0.892829 1.752687 3 9 0 -6.948405 -0.977031 -1.461322 4 8 0 -0.786723 0.285425 -1.240532 5 7 0 -2.176571 2.001764 0.771951 6 7 0 1.562166 -1.048760 0.241947 7 7 0 -1.970182 2.735665 -0.340506 8 7 0 -3.793251 3.475009 0.761683 9 7 0 8.674538 0.822550 -1.718248 10 6 0 -1.503633 -0.190090 -0.129147 11 6 0 -0.871357 -1.552361 0.278031 12 6 0 -1.367115 0.826950 1.029338 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777684 -2.496311 -0.923299 15 6 0 0.491060 -1.368094 0.895009 16 6 0 -3.933642 -0.747350 0.463660 17 6 0 -3.427258 -0.257159 -1.801618 18 6 0 2.658344 -0.942791 1.073576 19 6 0 -5.271761 -0.946250 0.173251 20 6 0 -4.761809 -0.448899 -2.146723 21 6 0 -3.273812 2.445878 1.406106 22 6 0 2.401167 -1.189172 2.394514 23 6 0 -5.660470 -0.789923 -1.148807 24 6 0 3.961479 -0.574990 0.488683 25 6 0 -2.963026 3.608051 -0.300695 26 6 0 5.147296 -0.667913 1.228100 27 6 0 4.015773 -0.122114 -0.835238 28 6 0 6.361367 -0.307434 0.665607 29 6 0 5.226181 0.239286 -1.407625 30 6 0 6.402983 0.149095 -0.656885 31 6 0 7.661385 0.522240 -1.245569 32 1 0 -1.530175 -1.985193 1.038829 33 1 0 -0.318854 1.128055 1.100282 34 1 0 -1.690831 0.404720 1.980780 35 1 0 -0.106674 -2.071769 -1.670552 36 1 0 -1.762971 -2.646170 -1.370738 37 1 0 -0.385892 -3.465415 -0.607115 38 1 0 -1.007174 1.226945 -1.351377 39 1 0 -2.700791 0.003012 -2.562543 40 1 0 -5.980662 -1.210165 0.947696 41 1 0 -5.109339 -0.338278 -3.166636 42 1 0 -3.641018 1.995453 2.317829 43 1 0 3.078626 -1.157050 3.234636 44 1 0 -3.084635 4.365031 -1.061755 45 1 0 5.127628 -1.037445 2.247893 46 1 0 3.095197 -0.057272 -1.403574 47 1 0 7.278742 -0.382226 1.238575 48 1 0 5.267620 0.592356 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542656 4.240034 6.293558 0.000000 5 N 4.969746 3.350241 6.052366 2.987906 0.000000 6 N 2.561670 5.332054 8.679636 3.081408 4.854354 7 N 5.886818 4.476621 6.310550 2.866059 1.348617 8 N 7.035501 4.485505 5.892149 4.818871 2.187283 9 N 9.349406 12.822055 15.728345 9.488529 11.195454 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127209 6.347193 2.385509 3.818291 12 C 3.566922 2.870810 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172807 6.377733 2.799782 5.006340 15 C 1.746747 4.157364 7.813505 2.987874 4.299691 16 C 5.211780 1.353032 3.584286 3.724781 3.277190 17 C 6.212562 3.612753 3.610055 2.753478 3.645574 18 C 2.536693 6.244595 9.935618 4.328060 5.669020 19 C 6.519917 2.337806 2.341775 4.861211 4.316183 20 C 7.362225 4.107718 2.351574 4.142671 4.605200 21 C 5.809648 3.367911 5.782827 4.225856 1.342880 22 C 1.716806 5.992028 10.115680 5.054764 5.811237 23 C 7.466651 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622743 11.090073 5.126005 6.662999 25 C 7.005428 4.981735 6.184924 4.081596 2.085482 26 C 4.705203 8.715019 12.394940 6.497352 7.808603 27 C 4.970297 8.032269 11.015266 4.836768 6.740849 28 C 6.079880 9.986995 13.495267 7.421593 8.845343 29 C 6.288640 9.395386 12.235312 6.015402 7.915656 30 C 6.759823 10.292418 13.422923 7.214646 8.892846 31 C 8.194243 11.690380 14.688102 8.451428 10.151096 32 H 2.793710 2.403863 6.051806 3.302107 4.047824 33 H 3.273682 3.865686 7.412432 2.531469 2.079010 34 H 3.199766 2.277828 6.434235 3.347908 2.061010 35 H 4.393190 4.995814 6.931920 2.490733 5.181116 36 H 4.824824 4.002490 5.448207 3.092614 5.134732 37 H 3.899060 4.710859 7.070240 3.825008 5.915945 38 H 5.158967 4.537576 6.337809 0.973316 2.544868 39 H 6.411980 4.488120 4.496153 2.343315 3.922839 40 H 6.935430 2.581013 2.606578 5.831134 4.981816 41 H 8.315992 5.190557 2.588100 4.773247 5.439613 42 H 5.661343 2.944491 5.835791 4.871666 2.129410 43 H 2.453882 6.796439 11.073652 6.086771 6.607573 44 H 7.963904 5.981791 6.604999 4.685674 3.126034 45 H 4.432968 8.691964 12.632993 6.992757 8.047765 46 H 4.894652 7.403085 10.085794 3.900427 6.063339 47 H 6.784592 10.851972 14.493273 8.464246 9.762382 48 H 7.113973 9.871679 12.354610 6.178089 8.226022 6 7 8 9 10 6 N 0.000000 7 N 5.209472 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902671 12.985813 0.000000 10 C 3.205331 2.970249 4.412355 10.351128 0.000000 11 C 2.485347 4.469583 5.834881 10.037402 1.556068 12 C 3.566365 2.425563 3.601387 10.410766 1.547609 13 C 4.643619 3.297741 4.153446 11.780600 1.531774 14 C 2.987992 5.397710 6.898512 10.049442 2.544865 15 C 1.294501 4.942170 6.467514 8.865514 2.532862 16 C 5.508531 4.078389 4.235191 12.891529 2.562597 17 C 5.449508 3.635232 4.542416 12.150152 2.549900 18 C 1.380016 6.078974 7.825427 6.863330 4.397176 19 C 6.835041 4.972008 4.698912 14.184699 3.855128 20 C 6.786621 4.604025 4.979356 13.503170 3.841003 21 C 6.079017 2.198654 1.320684 12.456317 3.526877 22 C 2.314560 6.480229 7.924111 7.766403 4.755470 23 C 7.359868 5.167334 5.032507 14.436647 4.321898 24 C 2.458056 6.843434 8.752877 5.388561 5.513375 25 C 6.515958 1.322263 1.354851 12.049952 4.072484 26 C 3.737740 8.043840 9.864823 4.831551 6.804799 27 C 2.835346 6.651566 8.744731 4.834892 5.564803 28 C 4.874565 8.926782 10.836622 3.508616 7.905924 29 C 4.219616 7.691443 9.824762 3.511104 6.863619 30 C 5.067176 8.769284 10.818375 2.596150 7.931465 31 C 6.471570 9.923985 11.998191 1.157623 9.260203 32 H 3.327837 4.937881 5.917104 10.937141 2.141790 33 H 3.002248 2.717934 4.206457 9.429663 2.157012 34 H 3.964610 3.301471 3.915743 11.013549 2.200144 35 H 2.736645 5.324763 7.090371 9.246028 2.805020 36 H 4.026041 5.483471 6.792502 11.004289 2.764260 37 H 3.218083 6.405813 7.851954 10.085269 3.493645 38 H 3.784048 2.055597 4.157047 9.697097 1.936054 39 H 5.210008 3.597030 4.929372 11.436021 2.718803 40 H 7.577492 5.771741 5.173995 15.033764 4.716347 41 H 7.525436 5.224025 5.630714 13.908293 4.716928 42 H 6.375707 3.225888 2.152638 13.013014 3.915700 43 H 3.356720 7.309263 8.648361 7.730724 5.766034 44 H 7.252691 2.101676 2.149233 12.298711 4.911054 45 H 4.091024 8.444826 10.107084 5.636526 7.095207 46 H 2.457839 5.881214 8.038412 5.657044 4.773996 47 H 5.840957 9.887231 11.734339 3.484614 8.890315 48 H 4.855246 7.832862 10.030374 3.488475 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865565 4.488806 17 C 3.540497 3.665214 1.395353 3.578476 4.884587 18 C 3.669232 4.397529 5.873518 4.266992 2.215827 19 C 4.443187 4.373029 2.449141 4.878713 5.823143 20 C 4.715154 4.820695 2.436212 4.643481 6.139192 21 C 4.798985 2.529501 3.432442 6.006831 5.383481 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507902 24 C 4.935173 5.536394 7.009760 5.305170 3.583005 25 C 5.598201 3.471374 4.013401 6.513570 6.174337 26 C 6.157034 6.686679 8.308600 6.563303 4.720354 27 C 5.212391 5.775193 7.007559 5.349934 4.119445 28 C 7.349310 7.819755 9.410526 7.634255 5.969768 29 C 6.575059 7.053771 8.279940 6.615471 5.505194 30 C 7.528947 7.979804 9.398251 7.657097 6.297704 31 C 8.912520 9.315678 10.705810 8.968467 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013705 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724734 38 H 3.224586 2.440769 2.697634 3.754804 3.745021 39 H 3.719526 3.919078 2.131040 3.554164 4.901276 40 H 5.164353 5.043939 3.425743 5.676775 6.473863 41 H 5.594659 5.741793 3.423487 5.334126 6.994422 42 H 4.941537 2.862908 3.749447 6.235346 5.514702 43 H 4.949763 5.344549 7.149277 5.826935 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034433 45 H 6.335087 6.866043 8.578385 6.859844 4.841218 46 H 4.560333 5.158793 6.151004 4.602041 3.712582 47 H 8.289510 8.732510 10.400808 8.605176 6.867504 48 H 7.044919 7.487009 8.529241 6.954252 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394155 4.197553 6.839893 4.125320 4.818347 22 C 6.637260 7.242010 1.368108 7.991674 8.513464 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246083 9.113562 25 C 4.527235 4.172305 7.361969 5.128015 4.806484 26 C 9.113403 9.103345 2.508848 10.476017 10.470327 27 C 8.079064 7.506720 2.481873 9.378409 8.881032 28 C 10.306383 10.094895 3.779219 11.661054 11.474069 29 C 9.400932 8.676618 3.761310 10.682296 10.038914 30 C 10.435759 9.905004 4.267204 11.755363 11.279619 31 C 11.788892 11.129899 5.705714 13.093349 12.493636 32 H 2.764006 3.827945 4.316423 3.978454 4.790761 33 H 4.121787 4.472362 3.626682 5.449167 5.724480 34 H 2.942638 4.214237 4.642642 4.232652 5.214964 35 H 4.577623 3.786326 4.055879 5.598619 4.952850 36 H 3.417945 2.943277 5.331435 4.193476 3.797786 37 H 4.595755 4.579263 4.296014 5.552196 5.533390 38 H 3.969435 2.874384 4.901446 5.023342 4.187876 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323634 4.699979 7.061403 3.989004 5.211838 43 H 7.551031 8.276484 2.211950 8.896375 9.535875 44 H 5.402235 4.693552 8.106444 5.875242 5.211909 45 H 9.239820 9.497024 2.735936 10.604705 10.837897 46 H 7.305296 6.537646 2.666694 8.560529 7.901784 47 H 11.245060 11.129998 4.657203 12.608258 12.507580 48 H 9.738719 8.758990 4.631821 10.965080 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811456 0.000000 23 C 4.763835 8.815016 0.000000 24 C 7.894096 2.538501 9.762657 0.000000 25 C 2.088158 7.684534 5.228544 8.128328 0.000000 26 C 8.980114 3.028772 11.066724 1.400548 9.295074 27 C 8.047128 3.765218 9.704328 1.400289 7.931173 28 C 10.048171 4.410189 12.167558 2.421230 10.159186 29 C 9.221497 4.947470 10.938255 2.420434 8.923955 30 C 10.157338 5.207353 12.109940 2.792413 9.990664 31 C 11.415353 6.621860 13.386671 4.230940 11.103743 32 H 4.775935 4.234027 4.824288 5.696454 5.927205 33 H 3.249918 3.800407 6.104908 4.647113 3.886485 34 H 2.646206 4.410909 5.194181 5.927461 4.133393 35 H 6.317098 4.857263 5.723635 4.842779 6.503507 36 H 5.993534 5.800001 4.322662 6.365261 6.457585 37 H 6.880155 4.686018 5.939096 5.334319 7.534549 38 H 3.771890 5.611249 5.075623 5.596455 3.255603 39 H 4.695329 7.212745 3.374477 7.350504 4.263921 40 H 4.572071 8.505808 2.162048 9.972978 5.820637 41 H 5.659563 9.383928 2.139944 9.782490 5.328583 42 H 1.081186 6.830499 4.884063 8.231095 3.149097 43 H 7.528485 1.079716 9.783718 2.942529 8.467957 44 H 3.131976 8.537505 5.763337 8.743878 1.080287 45 H 9.133802 2.734614 11.312909 2.160692 9.671330 46 H 7.397590 4.023475 8.789960 2.144554 7.166101 47 H 10.926236 5.077214 13.163929 3.406425 11.098895 48 H 9.545802 5.889416 11.089649 3.405707 9.021099 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755053 4.908987 6.846526 6.150359 7.016345 34 H 6.962546 6.385362 8.189917 7.704136 8.516599 35 H 6.162564 4.636106 7.099723 5.818027 6.952366 36 H 7.643248 6.328626 8.696048 7.561445 8.660595 37 H 6.466081 5.532121 7.557657 6.772074 7.691293 38 H 6.936980 5.226506 7.792172 6.311367 7.520274 39 H 8.741372 6.936244 9.624970 8.014146 9.302235 40 H 11.144690 10.212317 12.378214 11.543040 12.560929 41 H 11.163374 9.420712 12.093971 10.500032 11.792792 42 H 9.247459 8.547069 10.396194 9.777032 10.636726 43 H 2.923155 4.302697 4.254191 5.302106 5.282168 44 H 9.916585 8.402475 10.679076 9.284991 10.390041 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339918 3.341165 0.000000 34 H 9.893790 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238091 4.687726 0.000000 36 H 9.943489 2.509401 4.736685 4.532747 1.778523 37 H 9.003760 2.491902 4.900986 4.835081 1.775137 38 H 8.697800 4.037876 2.548371 3.499530 3.434281 39 H 10.458428 4.277052 4.511721 4.671527 3.439449 40 H 13.925411 4.518385 6.127530 4.698698 6.488553 41 H 12.943044 5.762696 6.580689 6.223675 5.501810 42 H 11.942047 4.683700 3.643018 2.539146 6.703810 43 H 6.625249 5.171889 4.617363 5.172910 5.919773 44 H 11.413929 6.866887 4.775141 5.184957 7.118376 45 H 4.588771 6.832746 5.972484 6.974423 6.619816 46 H 4.605526 5.574610 4.396594 5.879911 3.792288 47 H 2.671226 8.955804 7.747486 9.034567 8.115537 48 H 2.672554 8.056062 6.631167 8.241814 6.046514 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791467 0.000000 39 H 3.052552 4.605696 2.415216 0.000000 40 H 5.022565 6.229369 5.996734 4.954909 0.000000 41 H 4.444074 6.216195 4.751088 2.506494 4.295010 42 H 6.219104 6.998016 4.581573 5.354612 4.198474 43 H 6.846021 5.664847 6.588528 8.267689 9.343640 44 H 7.141373 8.294926 3.774561 4.628921 6.596035 45 H 7.947505 6.666710 7.464450 9.246999 11.185457 46 H 5.505022 4.936372 4.298999 5.911034 9.446102 47 H 9.679180 8.465179 8.829139 10.685878 13.288412 48 H 7.813031 7.194286 6.398703 7.991243 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138536 0.000000 43 H 10.425422 7.478799 0.000000 44 H 5.536341 4.164859 9.324062 0.000000 45 H 11.601787 9.278606 2.277362 10.372164 0.000000 46 H 8.396533 7.964868 4.766841 7.606835 4.292403 47 H 13.148094 11.227614 4.714402 11.628738 2.464817 48 H 10.444478 10.192791 6.321581 9.266645 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959861570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000002853 -0.000001697 2 9 -0.000000085 -0.000002289 -0.000001245 3 9 0.000000028 0.000001149 -0.000001421 4 8 0.000000078 0.000001497 0.000000424 5 7 -0.000000389 -0.000000894 0.000001927 6 7 -0.000000031 -0.000000300 -0.000001195 7 7 -0.000000317 0.000000104 0.000003643 8 7 -0.000000734 -0.000001046 0.000003918 9 7 0.000000028 0.000002514 0.000001537 10 6 -0.000000183 0.000000059 -0.000000121 11 6 0.000000112 -0.000000475 -0.000001695 12 6 -0.000000164 -0.000001027 0.000001120 13 6 -0.000000136 0.000000244 -0.000000442 14 6 0.000000231 0.000001011 -0.000002740 15 6 -0.000000132 -0.000001090 -0.000001332 16 6 0.000000209 -0.000000746 -0.000001081 17 6 0.000000317 0.000001763 -0.000000080 18 6 0.000000193 -0.000001089 -0.000000551 19 6 0.000000185 -0.000000607 -0.000001128 20 6 0.000000183 0.000002132 -0.000000758 21 6 0.000000320 -0.000002255 0.000002997 22 6 -0.000000170 -0.000002533 -0.000001077 23 6 0.000000072 0.000000859 -0.000000987 24 6 -0.000000038 -0.000000320 -0.000000385 25 6 0.000000150 0.000000101 0.000003699 26 6 0.000000006 -0.000001036 -0.000000269 27 6 0.000000094 0.000001203 0.000000158 28 6 0.000000097 -0.000000274 -0.000000055 29 6 0.000000162 0.000001972 0.000000698 30 6 -0.000000018 0.000001142 0.000000690 31 6 -0.000000063 0.000001963 0.000001176 32 1 0.000000109 -0.000001316 -0.000002312 33 1 -0.000000215 -0.000001333 0.000001454 34 1 -0.000000107 -0.000002414 0.000000405 35 1 0.000000217 0.000001874 -0.000002263 36 1 0.000000269 0.000001431 -0.000002999 37 1 0.000000272 0.000000654 -0.000003873 38 1 -0.000000006 0.000001379 0.000001418 39 1 0.000000074 0.000002730 -0.000000045 40 1 -0.000000003 -0.000001538 -0.000001608 41 1 0.000000150 0.000003256 -0.000000584 42 1 -0.000000343 -0.000002940 0.000002208 43 1 -0.000000121 -0.000003486 -0.000001066 44 1 -0.000000320 0.000001048 0.000004914 45 1 -0.000000078 -0.000002228 -0.000000788 46 1 0.000000026 0.000001823 0.000000229 47 1 -0.000000090 -0.000000936 0.000000061 48 1 0.000000074 0.000003117 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001453 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 0.000000083 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.64D-11 DEPred=-3.93D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.83073709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54851 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 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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 0.000041 0.000004 NO Predicted change in Energy=-2.425536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742433 -1.575218 2.611128 2 9 0 -3.549027 -0.892847 1.752673 3 9 0 -6.948381 -0.977062 -1.461377 4 8 0 -0.786716 0.285465 -1.240502 5 7 0 -2.176614 2.001768 0.771980 6 7 0 1.562177 -1.048749 0.241950 7 7 0 -1.970233 2.735676 -0.340473 8 7 0 -3.793321 3.474984 0.761710 9 7 0 8.674566 0.822454 -1.718286 10 6 0 -1.503634 -0.190067 -0.129130 11 6 0 -0.871349 -1.552335 0.278043 12 6 0 -1.367142 0.826965 1.029365 13 6 0 -2.977643 -0.400917 -0.488535 14 6 0 -0.777671 -2.496283 -0.923288 15 6 0 0.491068 -1.368061 0.895019 16 6 0 -3.933644 -0.747361 0.463643 17 6 0 -3.427238 -0.257147 -1.801625 18 6 0 2.658356 -0.942767 1.073578 19 6 0 -5.271757 -0.946274 0.173216 20 6 0 -4.761783 -0.448900 -2.146748 21 6 0 -3.273866 2.445861 1.406132 22 6 0 2.401175 -1.189112 2.394522 23 6 0 -5.660452 -0.789942 -1.148845 24 6 0 3.961493 -0.574991 0.488677 25 6 0 -2.963092 3.608044 -0.300665 26 6 0 5.147312 -0.667924 1.228090 27 6 0 4.015790 -0.122130 -0.835249 28 6 0 6.361387 -0.307469 0.665589 29 6 0 5.226200 0.239247 -1.407645 30 6 0 6.403004 0.149046 -0.656907 31 6 0 7.661409 0.522166 -1.245600 32 1 0 -1.530164 -1.985173 1.038841 33 1 0 -0.318886 1.128085 1.100321 34 1 0 -1.690860 0.404722 1.980800 35 1 0 -0.106667 -2.071733 -1.670543 36 1 0 -1.762958 -2.646150 -1.370723 37 1 0 -0.385869 -3.465383 -0.607107 38 1 0 -1.007186 1.226979 -1.351350 39 1 0 -2.700766 0.003038 -2.562539 40 1 0 -5.980664 -1.210204 0.947650 41 1 0 -5.109302 -0.338275 -3.166663 42 1 0 -3.641068 1.995424 2.317851 43 1 0 3.078634 -1.156972 3.234643 44 1 0 -3.084712 4.365025 -1.061723 45 1 0 5.127642 -1.037446 2.247887 46 1 0 3.095212 -0.057280 -1.403582 47 1 0 7.278763 -0.382268 1.238554 48 1 0 5.267642 0.592306 -2.431980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429358 0.000000 3 F 8.723057 4.678976 0.000000 4 O 4.542630 4.240033 6.293559 0.000000 5 N 4.969722 3.350235 6.052361 2.987908 0.000000 6 N 2.561670 5.332072 8.679635 3.081410 4.854395 7 N 5.886792 4.476609 6.310531 2.866060 1.348616 8 N 7.035478 4.485491 5.892133 4.818875 2.187283 9 N 9.349405 12.822092 15.728342 9.488544 11.195549 10 C 3.804271 2.866830 5.660346 1.405436 2.463543 11 C 2.836918 3.127207 6.347192 2.385509 3.818291 12 C 3.566899 2.870810 6.372483 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415934 2.829035 14 C 3.956157 4.172792 6.377714 2.799791 5.006340 15 C 1.746748 4.157375 7.813507 2.987864 4.299700 16 C 5.211788 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612752 3.610055 2.753479 3.645573 18 C 2.536693 6.244619 9.935621 4.328052 5.669055 19 C 6.519929 2.337805 2.341775 4.861211 4.316176 20 C 7.362226 4.107718 2.351575 4.142672 4.605197 21 C 5.809625 3.367903 5.782825 4.225860 1.342880 22 C 1.716805 5.992050 10.115687 5.054743 5.811241 23 C 7.466659 3.589917 1.338451 4.991814 4.860076 24 C 3.983416 7.622771 11.090074 5.126005 6.663056 25 C 7.005402 4.981720 6.184899 4.081598 2.085482 26 C 4.705202 8.715050 12.394942 6.497351 7.808661 27 C 4.970296 8.032298 11.015262 4.836778 6.740920 28 C 6.079880 9.987028 13.495268 7.421598 8.845414 29 C 6.288639 9.395417 12.235307 6.015416 7.915738 30 C 6.759823 10.292451 13.422920 7.214656 8.892927 31 C 8.194242 11.690415 14.688098 8.451442 10.151185 32 H 2.793716 2.403860 6.051814 3.302107 4.047816 33 H 3.273650 3.865688 7.412432 2.531467 2.079010 34 H 3.199749 2.277831 6.434239 3.347908 2.061009 35 H 4.393200 4.995801 6.931891 2.490740 5.181121 36 H 4.824834 4.002464 5.448182 3.092632 5.134728 37 H 3.899081 4.710847 7.070226 3.825014 5.915944 38 H 5.158945 4.537574 6.337800 0.973316 2.544875 39 H 6.411969 4.488119 4.496153 2.343318 3.922840 40 H 6.935447 2.581014 2.606577 5.831135 4.981809 41 H 8.315991 5.190556 2.588101 4.773249 5.439611 42 H 5.661323 2.944488 5.835800 4.871670 2.129409 43 H 2.453881 6.796462 11.073663 6.086746 6.607570 44 H 7.963878 5.981774 6.604964 4.685675 3.126034 45 H 4.432967 8.691993 12.632997 6.992752 8.047813 46 H 4.894651 7.403110 10.085788 3.900440 6.063407 47 H 6.784592 10.852007 14.493275 8.464250 9.762452 48 H 7.113973 9.871710 12.354603 6.178108 8.226111 6 7 8 9 10 6 N 0.000000 7 N 5.209512 0.000000 8 N 7.029628 2.255001 0.000000 9 N 7.611176 10.902776 12.985934 0.000000 10 C 3.205344 2.970245 4.412353 10.351153 0.000000 11 C 2.485346 4.469581 5.834877 10.037402 1.556069 12 C 3.566404 2.425562 3.601386 10.410836 1.547610 13 C 4.643625 3.297728 4.153438 11.780614 1.531773 14 C 2.987979 5.397710 6.898506 10.049418 2.544865 15 C 1.294501 4.942176 6.467522 8.865515 2.532862 16 C 5.508541 4.078374 4.235178 12.891551 2.562597 17 C 5.449504 3.635219 4.542412 12.150150 2.549900 18 C 1.380017 6.079006 7.825465 6.863329 4.397184 19 C 6.835047 4.971991 4.698896 14.184713 3.855128 20 C 6.786616 4.604009 4.979348 13.503162 3.841003 21 C 6.079056 2.198654 1.320684 12.456422 3.526878 22 C 2.314560 6.480229 7.924118 7.766403 4.755465 23 C 7.359868 5.167316 5.032493 14.436648 4.321898 24 C 2.458056 6.843492 8.752941 5.388561 5.513390 25 C 6.515997 1.322263 1.354852 12.050072 4.072480 26 C 3.737739 8.043900 9.864892 4.831550 6.804813 27 C 2.835348 6.651641 8.744810 4.834892 5.564824 28 C 4.874565 8.926857 10.836709 3.508615 7.905942 29 C 4.219617 7.691533 9.824859 3.511104 6.863642 30 C 5.067176 8.769372 10.818474 2.596150 7.931486 31 C 6.471570 9.924083 11.998303 1.157623 9.260227 32 H 3.327836 4.937872 5.917093 10.937139 2.141790 33 H 3.002300 2.717937 4.206458 9.429747 2.157013 34 H 3.964647 3.301470 3.915741 11.013618 2.200144 35 H 2.736634 5.324767 7.090369 9.246007 2.805020 36 H 4.026031 5.483469 6.792490 11.004268 2.764262 37 H 3.218058 6.405813 7.851948 10.085224 3.493645 38 H 3.784068 2.055601 4.157053 9.697144 1.936053 39 H 5.210000 3.597022 4.929373 11.436012 2.718804 40 H 7.577501 5.771723 5.173976 15.033784 4.716347 41 H 7.525426 5.224010 5.630708 13.908274 4.716928 42 H 6.375745 3.225888 2.152639 13.013113 3.915701 43 H 3.356720 7.309256 8.648362 7.730723 5.766026 44 H 7.252730 2.101676 2.149234 12.298841 4.911048 45 H 4.091021 8.444874 10.107142 5.636525 7.095216 46 H 2.457842 5.881288 8.038486 5.657045 4.774018 47 H 5.840956 9.887307 11.734428 3.484612 8.890332 48 H 4.855248 7.832961 10.030480 3.488475 7.194818 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899270 3.069111 0.000000 15 C 1.506916 2.879086 3.857661 2.487735 0.000000 16 C 3.171763 3.063572 1.393056 3.865549 4.488812 17 C 3.540495 3.665214 1.395353 3.578465 4.884582 18 C 3.669232 4.397560 5.873523 4.266985 2.215828 19 C 4.443185 4.373029 2.449141 4.878694 5.823148 20 C 4.715152 4.820695 2.436212 4.643466 6.139190 21 C 4.798984 2.529500 3.432441 6.006827 5.383490 22 C 3.914183 4.486473 6.153450 4.777198 2.434962 23 C 5.054974 5.078532 2.790128 5.177261 6.507903 24 C 4.935173 5.536441 7.009768 5.305156 3.583005 25 C 5.598197 3.471374 4.013387 6.513565 6.174343 26 C 6.157032 6.686725 8.308608 6.563287 4.720353 27 C 5.212392 5.775251 7.007570 5.349917 4.119446 28 C 7.349309 7.819810 9.410537 7.634237 5.969768 29 C 6.575060 7.053836 8.279952 6.615451 5.505196 30 C 7.528947 7.979866 9.398263 7.657076 6.297704 31 C 8.912519 9.315745 10.705823 8.968444 7.718096 32 H 1.095536 2.816875 2.633997 2.162736 2.118228 33 H 2.857623 1.092954 3.454171 4.176304 2.632284 34 H 2.720488 1.090097 2.898703 4.205172 3.013717 35 H 2.156734 4.157012 3.525801 1.090357 2.726638 36 H 2.170214 4.240238 2.700887 1.092451 3.442054 37 H 2.163084 4.697360 4.015259 1.092078 2.724732 38 H 3.224588 2.440775 2.697627 3.754809 3.745020 39 H 3.719525 3.919079 2.131041 3.554159 4.901269 40 H 5.164352 5.043939 3.425743 5.676755 6.473871 41 H 5.594658 5.741794 3.423488 5.334113 6.994417 42 H 4.941535 2.862907 3.749452 6.235340 5.514711 43 H 4.949763 5.344547 7.149277 5.826940 3.494838 44 H 6.458258 4.454274 4.801479 7.240106 7.034438 45 H 6.335084 6.866079 8.578392 6.859830 4.841216 46 H 4.560336 5.158850 6.151013 4.602025 3.712585 47 H 8.289509 8.732564 10.400819 8.605157 6.867503 48 H 7.044921 7.487078 8.529255 6.954231 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623040 6.765450 0.000000 19 C 1.383640 2.788753 7.981062 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394151 4.197556 6.839930 4.125316 4.818349 22 C 6.637271 7.242003 1.368108 7.991687 8.513461 23 C 2.363006 2.386888 8.611915 1.386856 1.385542 24 C 7.897058 7.742084 1.474970 9.246095 9.113556 25 C 4.527217 4.172291 7.362004 5.127993 4.806465 26 C 9.113421 9.103341 2.508847 10.476031 10.470322 27 C 8.079080 7.506716 2.481873 9.378419 8.881024 28 C 10.306403 10.094892 3.779219 11.661069 11.474064 29 C 9.400950 8.676614 3.761310 10.682307 10.038906 30 C 10.435778 9.905001 4.267204 11.755376 11.279611 31 C 11.788913 11.129896 5.705713 13.093363 12.493628 32 H 2.764009 3.827951 4.316423 3.978459 4.790769 33 H 4.121787 4.472361 3.626722 5.449167 5.724480 34 H 2.942642 4.214240 4.642678 4.232655 5.214968 35 H 4.577604 3.786304 4.055874 5.598594 4.952823 36 H 3.417920 2.943270 5.331429 4.193447 3.797772 37 H 4.595743 4.579255 4.295998 5.552181 5.533379 38 H 3.969430 2.874375 4.901456 5.023335 4.187866 39 H 3.352740 1.083720 6.544928 3.872408 2.150563 40 H 2.153782 3.871281 8.644075 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323637 4.699988 7.061439 3.989009 5.211849 43 H 7.551044 8.276476 2.211949 8.896390 9.535873 44 H 5.402214 4.693533 8.106478 5.875214 5.211882 45 H 9.239836 9.497020 2.735935 10.604719 10.837893 46 H 7.305310 6.537641 2.666694 8.560536 7.901774 47 H 11.245081 11.129995 4.657203 12.608274 12.507575 48 H 9.738737 8.758987 4.631821 10.965090 10.087359 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763834 8.815022 0.000000 24 C 7.894155 2.538500 9.762659 0.000000 25 C 2.088158 7.684537 5.228521 8.128390 0.000000 26 C 8.980177 3.028773 11.066728 1.400548 9.295141 27 C 8.047201 3.765216 9.704327 1.400289 7.931253 28 C 10.048249 4.410190 12.167561 2.421230 10.159271 29 C 9.221584 4.947469 10.938254 2.420434 8.924053 30 C 10.157426 5.207353 12.109941 2.792412 9.990763 31 C 11.415451 6.621859 13.386671 4.230939 11.103854 32 H 4.775925 4.234030 4.824296 5.696454 5.927194 33 H 3.249916 3.800407 6.104908 4.647174 3.886487 34 H 2.646204 4.410922 5.194185 5.927510 4.133392 35 H 6.317098 4.857268 5.723608 4.842767 6.503507 36 H 5.993525 5.800003 4.322638 6.365250 6.457576 37 H 6.880150 4.686022 5.939082 5.334291 7.534545 38 H 3.771898 5.611237 5.075614 5.596478 3.255607 39 H 4.695336 7.212731 3.374476 7.350492 4.263914 40 H 4.572064 8.505828 2.162047 9.972996 5.820614 41 H 5.659567 9.383921 2.139944 9.782478 5.328565 42 H 1.081186 6.830509 4.884072 8.231152 3.149098 43 H 7.528486 1.079716 9.783726 2.942528 8.467953 44 H 3.131977 8.537507 5.763307 8.743941 1.080287 45 H 9.133855 2.734616 11.312914 2.160692 9.671384 46 H 7.397659 4.023472 8.789957 2.144554 7.166176 47 H 10.926315 5.077215 13.163933 3.406425 11.098981 48 H 9.545896 5.889414 11.089647 3.405707 9.021207 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808791 6.143349 8.076545 7.522087 8.388421 33 H 5.755110 4.909061 6.846594 6.150440 7.016422 34 H 6.962595 6.385418 8.189974 7.704198 8.516661 35 H 6.162552 4.636089 7.099709 5.818008 6.952348 36 H 7.643234 6.328612 8.696032 7.561429 8.660577 37 H 6.466051 5.532087 7.557621 6.772035 7.691253 38 H 6.937003 5.226542 7.792204 6.311410 7.520313 39 H 8.741361 6.936233 9.624959 8.014136 9.302225 40 H 11.144710 10.212332 12.378235 11.543056 12.560947 41 H 11.163362 9.420696 12.093957 10.500013 11.792775 42 H 9.247520 8.547137 10.396268 9.777113 10.636809 43 H 2.923157 4.302694 4.254193 5.302104 5.282166 44 H 9.916654 8.402557 10.679166 9.285094 10.390145 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.340000 3.341159 0.000000 34 H 9.893856 2.573851 1.783482 0.000000 35 H 8.200725 3.061796 4.238108 4.687729 0.000000 36 H 9.943469 2.509399 4.736692 4.532740 1.778523 37 H 9.003716 2.491903 4.900994 4.835078 1.775137 38 H 8.697844 4.037875 2.548377 3.499534 3.434286 39 H 10.458418 4.277059 4.511721 4.671530 3.439430 40 H 13.925430 4.518389 6.127531 4.698702 6.488529 41 H 12.943025 5.762705 6.580688 6.223678 5.501782 42 H 11.942139 4.683689 3.643014 2.539143 6.703809 43 H 6.625248 5.171893 4.617354 5.172918 5.919779 44 H 11.414048 6.866877 4.775144 5.184956 7.118375 45 H 4.588771 6.832741 5.972529 6.974465 6.619806 46 H 4.605526 5.574612 4.396668 5.879964 3.792271 47 H 2.671225 8.955801 7.747551 9.034623 8.115523 48 H 2.672553 8.056063 6.631252 8.241879 6.046494 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946226 4.791471 0.000000 39 H 3.052558 4.605693 2.415207 0.000000 40 H 5.022533 6.229353 5.996728 4.954909 0.000000 41 H 4.444064 6.216185 4.751078 2.506493 4.295010 42 H 6.219091 6.998009 4.581580 5.354623 4.198477 43 H 6.846025 5.664855 6.588511 8.267673 9.343663 44 H 7.141364 8.294921 3.774563 4.628908 6.596006 45 H 7.947492 6.666683 7.464465 9.246988 11.185478 46 H 5.505011 4.936341 4.299038 5.911022 9.446113 47 H 9.679163 8.465142 8.829169 10.685868 13.288435 48 H 7.813014 7.194246 6.398753 7.991233 11.882564 41 42 43 44 45 41 H 0.000000 42 H 6.138548 0.000000 43 H 10.425415 7.478804 0.000000 44 H 5.536313 4.164860 9.324057 0.000000 45 H 11.601776 9.278657 2.277369 10.372221 0.000000 46 H 8.396515 7.964932 4.766837 7.606912 4.292403 47 H 13.148080 11.227690 4.714405 11.628829 2.464819 48 H 10.444458 10.192878 6.321578 9.266759 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890466 0.0620360 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951197752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000287 -0.000002884 -0.000001584 2 9 -0.000000046 -0.000002240 -0.000000887 3 9 0.000000149 0.000001156 -0.000001365 4 8 -0.000000096 0.000001198 0.000000311 5 7 -0.000000155 -0.000001226 0.000002465 6 7 0.000000106 -0.000000104 -0.000000741 7 7 -0.000000081 0.000000181 0.000002689 8 7 0.000000043 -0.000001165 0.000003702 9 7 -0.000000058 0.000002599 0.000001573 10 6 0.000000223 -0.000000149 -0.000000013 11 6 0.000000085 -0.000000316 -0.000001713 12 6 -0.000000077 -0.000001442 0.000000832 13 6 0.000000138 0.000000421 -0.000000732 14 6 0.000000197 0.000000981 -0.000002830 15 6 0.000000332 -0.000001010 -0.000001496 16 6 -0.000000034 -0.000000860 -0.000000702 17 6 -0.000000064 0.000001887 -0.000000622 18 6 -0.000000256 -0.000000931 -0.000001064 19 6 -0.000000280 -0.000000598 -0.000001462 20 6 0.000000074 0.000002055 -0.000000576 21 6 -0.000000474 -0.000001663 0.000002553 22 6 0.000000114 -0.000002811 -0.000001111 23 6 0.000000357 0.000000957 -0.000001046 24 6 -0.000000003 -0.000000297 -0.000000321 25 6 -0.000000609 0.000000247 0.000004597 26 6 0.000000059 -0.000001000 -0.000000458 27 6 -0.000000019 0.000001196 0.000000168 28 6 -0.000000235 -0.000000392 0.000000223 29 6 0.000000066 0.000001912 0.000000797 30 6 0.000000059 0.000001264 0.000000534 31 6 0.000000123 0.000001907 0.000001091 32 1 0.000000081 -0.000001381 -0.000002196 33 1 -0.000000045 -0.000001251 0.000001404 34 1 -0.000000218 -0.000002450 0.000000602 35 1 0.000000254 0.000001902 -0.000002262 36 1 0.000000255 0.000001399 -0.000002989 37 1 0.000000296 0.000000672 -0.000003885 38 1 0.000000020 0.000001524 0.000001584 39 1 0.000000190 0.000002701 0.000000011 40 1 0.000000083 -0.000001528 -0.000001531 41 1 0.000000226 0.000003229 -0.000000475 42 1 -0.000000311 -0.000002871 0.000002231 43 1 -0.000000061 -0.000003516 -0.000001000 44 1 -0.000000240 0.000000910 0.000005040 45 1 -0.000000041 -0.000002240 -0.000000741 46 1 0.000000123 0.000001797 0.000000229 47 1 -0.000000018 -0.000000928 0.000000127 48 1 0.000000055 0.000003158 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005040 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000090 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 2.54D-10 DEPred=-2.43D-11 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.14964997D-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= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54851 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 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0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000040 0.000004 NO Predicted change in Energy=-2.729055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575285 2.611110 2 9 0 -3.549016 -0.892829 1.752687 3 9 0 -6.948406 -0.977035 -1.461324 4 8 0 -0.786727 0.285428 -1.240532 5 7 0 -2.176574 2.001763 0.771953 6 7 0 1.562166 -1.048760 0.241944 7 7 0 -1.970186 2.735665 -0.340503 8 7 0 -3.793246 3.475016 0.761697 9 7 0 8.674541 0.822544 -1.718247 10 6 0 -1.503635 -0.190090 -0.129148 11 6 0 -0.871357 -1.552361 0.278026 12 6 0 -1.367118 0.826948 1.029339 13 6 0 -2.977650 -0.400926 -0.488533 14 6 0 -0.777680 -2.496307 -0.923307 15 6 0 0.491060 -1.368094 0.895006 16 6 0 -3.933645 -0.747350 0.463659 17 6 0 -3.427259 -0.257162 -1.801619 18 6 0 2.658344 -0.942789 1.073575 19 6 0 -5.271763 -0.946251 0.173250 20 6 0 -4.761810 -0.448903 -2.146725 21 6 0 -3.273809 2.445882 1.406115 22 6 0 2.401165 -1.189169 2.394513 23 6 0 -5.660471 -0.789926 -1.148808 24 6 0 3.961479 -0.574991 0.488682 25 6 0 -2.963024 3.608057 -0.300684 26 6 0 5.147294 -0.667899 1.228105 27 6 0 4.015777 -0.122130 -0.835243 28 6 0 6.361366 -0.307423 0.665612 29 6 0 5.226185 0.239269 -1.407631 30 6 0 6.402985 0.149091 -0.656885 31 6 0 7.661387 0.522235 -1.245569 32 1 0 -1.530174 -1.985197 1.038822 33 1 0 -0.318857 1.128053 1.100285 34 1 0 -1.690835 0.404716 1.980779 35 1 0 -0.106673 -2.071758 -1.670559 36 1 0 -1.762967 -2.646168 -1.370745 37 1 0 -0.385883 -3.465410 -0.607127 38 1 0 -1.007179 1.226947 -1.351375 39 1 0 -2.700792 0.003008 -2.562544 40 1 0 -5.980664 -1.210166 0.947695 41 1 0 -5.109340 -0.338284 -3.166637 42 1 0 -3.641014 1.995456 2.317839 43 1 0 3.078623 -1.157046 3.234635 44 1 0 -3.084633 4.365040 -1.061742 45 1 0 5.127624 -1.037418 2.247903 46 1 0 3.095202 -0.057297 -1.403584 47 1 0 7.278739 -0.382204 1.238584 48 1 0 5.267626 0.592327 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542654 4.240034 6.293557 0.000000 5 N 4.969740 3.350238 6.052367 2.987905 0.000000 6 N 2.561670 5.332058 8.679638 3.081411 4.854357 7 N 5.886812 4.476618 6.310551 2.866058 1.348616 8 N 7.035493 4.485508 5.892166 4.818875 2.187283 9 N 9.349406 12.822060 15.728349 9.488534 11.195461 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347194 2.385508 3.818292 12 C 3.566916 2.870808 6.372482 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956147 4.172815 6.377736 2.799779 5.006340 15 C 1.746747 4.157367 7.813506 2.987874 4.299691 16 C 5.211778 1.353032 3.584286 3.724781 3.277189 17 C 6.212559 3.612753 3.610055 2.753477 3.645577 18 C 2.536694 6.244598 9.935619 4.328062 5.669021 19 C 6.519915 2.337805 2.341775 4.861210 4.316182 20 C 7.362222 4.107718 2.351574 4.142670 4.605203 21 C 5.809640 3.367913 5.782839 4.225858 1.342880 22 C 1.716806 5.992029 10.115679 5.054764 5.811234 23 C 7.466648 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622746 11.090075 5.126008 6.663002 25 C 7.005421 4.981736 6.184936 4.081599 2.085482 26 C 4.705203 8.715020 12.394941 6.497353 7.808599 27 C 4.970297 8.032275 11.015269 4.836776 6.740861 28 C 6.079881 9.986996 13.495269 7.421596 8.845342 29 C 6.288640 9.395392 12.235316 6.015410 7.915669 30 C 6.759824 10.292422 13.422926 7.214651 8.892852 31 C 8.194243 11.690384 14.688105 8.451434 10.151103 32 H 2.793711 2.403871 6.051806 3.302107 4.047827 33 H 3.273674 3.865685 7.412433 2.531471 2.079010 34 H 3.199761 2.277824 6.434234 3.347908 2.061010 35 H 4.393193 4.995820 6.931920 2.490728 5.181113 36 H 4.824826 4.002499 5.448210 3.092613 5.134734 37 H 3.899064 4.710871 7.070245 3.825005 5.915946 38 H 5.158963 4.537575 6.337808 0.973316 2.544867 39 H 6.411976 4.488120 4.496153 2.343314 3.922843 40 H 6.935429 2.581013 2.606578 5.831134 4.981814 41 H 8.315989 5.190557 2.588100 4.773246 5.439617 42 H 5.661336 2.944495 5.835805 4.871669 2.129410 43 H 2.453881 6.796439 11.073651 6.086771 6.607569 44 H 7.963898 5.981793 6.605012 4.685678 3.126034 45 H 4.432968 8.691963 12.632993 6.992757 8.047755 46 H 4.894652 7.403093 10.085798 3.900438 6.063359 47 H 6.784592 10.851973 14.493274 8.464248 9.762376 48 H 7.113974 9.871686 12.354615 6.178098 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902680 12.985817 0.000000 10 C 3.205333 2.970250 4.412361 10.351131 0.000000 11 C 2.485347 4.469583 5.834886 10.037402 1.556069 12 C 3.566368 2.425563 3.601388 10.410771 1.547609 13 C 4.643621 3.297742 4.153457 11.780604 1.531774 14 C 2.987989 5.397708 6.898520 10.049436 2.544864 15 C 1.294501 4.942170 6.467516 8.865514 2.532862 16 C 5.508534 4.078387 4.235200 12.891533 2.562598 17 C 5.449509 3.635236 4.542433 12.150156 2.549900 18 C 1.380016 6.078975 7.825425 6.863330 4.397177 19 C 6.835044 4.972007 4.698924 14.184703 3.855129 20 C 6.786622 4.604028 4.979376 13.503173 3.841003 21 C 6.079019 2.198654 1.320684 12.456321 3.526882 22 C 2.314560 6.480227 7.924105 7.766404 4.755469 23 C 7.359870 5.167335 5.032524 14.436651 4.321898 24 C 2.458056 6.843438 8.752877 5.388561 5.513378 25 C 6.515961 1.322263 1.354851 12.049958 4.072489 26 C 3.737741 8.043836 9.864813 4.831550 6.804799 27 C 2.835345 6.651580 8.744742 4.834892 5.564809 28 C 4.874566 8.926781 10.836615 3.508616 7.905925 29 C 4.219615 7.691457 9.824774 3.511104 6.863625 30 C 5.067175 8.769291 10.818377 2.596150 7.931468 31 C 6.471570 9.923993 11.998194 1.157623 9.260207 32 H 3.327837 4.937883 5.917113 10.937141 2.141791 33 H 3.002251 2.717935 4.206454 9.429669 2.157013 34 H 3.964613 3.301471 3.915742 11.013555 2.200144 35 H 2.736644 5.324758 7.090374 9.246024 2.805018 36 H 4.026039 5.483472 6.792514 11.004285 2.764261 37 H 3.218076 6.405812 7.851962 10.085257 3.493644 38 H 3.784052 2.055596 4.157049 9.697104 1.936054 39 H 5.210008 3.597035 4.929389 11.436025 2.718803 40 H 7.577495 5.771738 5.174005 15.033768 4.716348 41 H 7.525437 5.224029 5.630735 13.908296 4.716928 42 H 6.375710 3.225888 2.152638 13.013017 3.915705 43 H 3.356719 7.309260 8.648353 7.730725 5.766032 44 H 7.252695 2.101676 2.149233 12.298717 4.911059 45 H 4.091025 8.444816 10.107067 5.636525 7.095205 46 H 2.457837 5.881237 8.038433 5.657044 4.774005 47 H 5.840958 9.887226 11.734326 3.484614 8.890314 48 H 4.855245 7.832883 10.030393 3.488475 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865571 4.488807 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397530 5.873519 4.266991 2.215827 19 C 4.443189 4.373028 2.449141 4.878719 5.823145 20 C 4.715152 4.820696 2.436212 4.643479 6.139192 21 C 4.798990 2.529501 3.432451 6.006837 5.383482 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177281 6.507902 24 C 4.935173 5.536397 7.009762 5.305167 3.583004 25 C 5.598205 3.471375 4.013409 6.513574 6.174338 26 C 6.157035 6.686676 8.308600 6.563304 4.720354 27 C 5.212389 5.775203 7.007564 5.349925 4.119444 28 C 7.349311 7.819755 9.410527 7.634255 5.969769 29 C 6.575058 7.053782 8.279946 6.615462 5.505194 30 C 7.528947 7.979809 9.398254 7.657092 6.297704 31 C 8.912520 9.315684 10.705814 8.968461 7.718096 32 H 1.095536 2.816885 2.633992 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720490 1.090097 2.898699 4.205176 3.013706 35 H 2.156734 4.157003 3.525816 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442054 37 H 2.163085 4.697359 4.015268 1.092078 2.724733 38 H 3.224586 2.440769 2.697634 3.754801 3.745021 39 H 3.719522 3.919079 2.131040 3.554157 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473865 41 H 5.594657 5.741794 3.423487 5.334123 6.994421 42 H 4.941543 2.862909 3.749457 6.235354 5.514704 43 H 4.949763 5.344547 7.149276 5.826935 3.494838 44 H 6.458267 4.454276 4.801505 7.240116 7.034434 45 H 6.335089 6.866035 8.578384 6.859850 4.841220 46 H 4.560331 5.158809 6.151011 4.602027 3.712581 47 H 8.289511 8.732507 10.400808 8.605178 6.867504 48 H 7.044917 7.487023 8.529248 6.954239 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765456 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394162 4.197565 6.839891 4.125329 4.818361 22 C 6.637259 7.242009 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246086 9.113563 25 C 4.527240 4.172319 7.361968 5.128023 4.806499 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079069 7.506724 2.481873 9.378414 8.881036 28 C 10.306385 10.094897 3.779219 11.661056 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038918 30 C 10.435762 9.905007 4.267204 11.755367 11.279622 31 C 11.788896 11.129903 5.705714 13.093353 12.493639 32 H 2.764009 3.827942 4.316423 3.978456 4.790759 33 H 4.121786 4.472363 3.626682 5.449166 5.724482 34 H 2.942636 4.214237 4.642644 4.232650 5.214963 35 H 4.577626 3.786321 4.055880 5.598621 4.952847 36 H 3.417951 2.943276 5.331434 4.193482 3.797786 37 H 4.595763 4.579261 4.296009 5.552204 5.533390 38 H 3.969434 2.874386 4.901448 5.023341 4.187877 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411827 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323643 4.699991 7.061401 3.989016 5.211853 43 H 7.551030 8.276482 2.211950 8.896374 9.535874 44 H 5.402241 4.693567 8.106443 5.875249 5.211925 45 H 9.239819 9.497024 2.735936 10.604705 10.837897 46 H 7.305304 6.537651 2.666694 8.560535 7.901788 47 H 11.245060 11.129999 4.657202 12.608259 12.507581 48 H 9.738726 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763847 8.815015 0.000000 24 C 7.894096 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228556 8.128329 0.000000 26 C 8.980106 3.028771 11.066724 1.400548 9.295066 27 C 8.047138 3.765219 9.704332 1.400289 7.931186 28 C 10.048165 4.410189 12.167559 2.421230 10.159181 29 C 9.221508 4.947471 10.938259 2.420434 8.923968 30 C 10.157340 5.207354 12.109943 2.792413 9.990668 31 C 11.415357 6.621861 13.386674 4.230940 11.103748 32 H 4.775943 4.234027 4.824288 5.696454 5.927211 33 H 3.249915 3.800403 6.104908 4.647117 3.886484 34 H 2.646205 4.410908 5.194179 5.927464 4.133393 35 H 6.317100 4.857266 5.723635 4.842778 6.503507 36 H 5.993544 5.800001 4.322665 6.365259 6.457593 37 H 6.880162 4.686017 5.939100 5.334312 7.534553 38 H 3.771892 5.611248 5.075622 5.596459 3.255606 39 H 4.695341 7.212743 3.374477 7.350505 4.263936 40 H 4.572078 8.505808 2.162048 9.972981 5.820642 41 H 5.659577 9.383926 2.139944 9.782492 5.328599 42 H 1.081186 6.830494 4.884076 8.231094 3.149098 43 H 7.528477 1.079716 9.783717 2.942530 8.467951 44 H 3.131976 8.537500 5.763350 8.743879 1.080287 45 H 9.133787 2.734612 11.312909 2.160692 9.671315 46 H 7.397609 4.023476 8.789965 2.144554 7.166123 47 H 10.926226 5.077213 13.163929 3.406425 11.098885 48 H 9.545819 5.889417 11.089655 3.405707 9.021120 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143347 8.076547 7.522085 8.388422 33 H 5.755049 4.909000 6.846525 6.150372 7.016351 34 H 6.962545 6.385372 8.189918 7.704146 8.516604 35 H 6.162567 4.636097 7.099725 5.818019 6.952363 36 H 7.643250 6.328618 8.696049 7.561438 8.660591 37 H 6.466080 5.532104 7.557653 6.772057 7.691282 38 H 6.936980 5.226517 7.792174 6.311378 7.520280 39 H 8.741372 6.936247 9.624971 8.014150 9.302238 40 H 11.144691 10.212322 12.378215 11.543045 12.560932 41 H 11.163375 9.420715 12.093972 10.500035 11.792795 42 H 9.247451 8.547078 10.396188 9.777042 10.636727 43 H 2.923154 4.302699 4.254191 5.302108 5.282169 44 H 9.916577 8.402489 10.679071 9.285006 10.390045 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339925 3.341167 0.000000 34 H 9.893796 2.573865 1.783483 0.000000 35 H 8.200742 3.061796 4.238088 4.687725 0.000000 36 H 9.943485 2.509400 4.736685 4.532749 1.778523 37 H 9.003748 2.491903 4.900984 4.835084 1.775137 38 H 8.697807 4.037876 2.548373 3.499529 3.434275 39 H 10.458431 4.277048 4.511724 4.671527 3.439440 40 H 13.925415 4.518389 6.127529 4.698695 6.488557 41 H 12.943047 5.762693 6.580691 6.223674 5.501805 42 H 11.942049 4.683709 3.643014 2.539146 6.703814 43 H 6.625250 5.171890 4.617358 5.172909 5.919776 44 H 11.413935 6.866894 4.775140 5.184957 7.118376 45 H 4.588771 6.832748 5.972474 6.974417 6.619824 46 H 4.605526 5.574608 4.396614 5.879926 3.792273 47 H 2.671226 8.955805 7.747481 9.034565 8.115541 48 H 2.672554 8.056060 6.631184 8.241827 6.046502 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791464 0.000000 39 H 3.052546 4.605690 2.415219 0.000000 40 H 5.022573 6.229379 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751089 2.506494 4.295010 42 H 6.219115 6.998026 4.581575 5.354624 4.198484 43 H 6.846021 5.664847 6.588527 8.267687 9.343639 44 H 7.141382 8.294930 3.774564 4.628938 6.596041 45 H 7.947511 6.666716 7.464446 9.246999 11.185457 46 H 5.505010 4.936348 4.299016 5.911039 9.446109 47 H 9.679182 8.465178 8.829139 10.685879 13.288412 48 H 7.813020 7.194264 6.398719 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138551 0.000000 43 H 10.425420 7.478791 0.000000 44 H 5.536360 4.164859 9.324056 0.000000 45 H 11.601787 9.278590 2.277358 10.372149 0.000000 46 H 8.396536 7.964885 4.766843 7.606858 4.292403 47 H 13.148095 11.227603 4.714401 11.628728 2.464817 48 H 10.444482 10.192806 6.321583 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955117222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3480 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3364 2957. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000213 -0.000002984 -0.000001645 2 9 -0.000000019 -0.000002312 -0.000001212 3 9 0.000000161 0.000001150 -0.000001390 4 8 0.000000214 0.000001458 0.000000447 5 7 -0.000000407 -0.000001107 0.000002385 6 7 0.000000329 -0.000000264 -0.000001353 7 7 0.000000231 0.000000468 0.000003308 8 7 -0.000000270 -0.000001340 0.000004172 9 7 0.000000097 0.000002485 0.000001481 10 6 -0.000000202 0.000000131 -0.000000247 11 6 0.000000011 -0.000000452 -0.000001797 12 6 -0.000000137 -0.000001287 0.000001061 13 6 0.000000002 0.000000320 -0.000000330 14 6 0.000000203 0.000000980 -0.000002779 15 6 -0.000000365 -0.000000983 -0.000001109 16 6 -0.000000033 -0.000000828 -0.000001115 17 6 0.000000233 0.000001760 -0.000000180 18 6 0.000000153 -0.000001229 -0.000000508 19 6 0.000000317 -0.000000603 -0.000001093 20 6 0.000000133 0.000002120 -0.000000669 21 6 -0.000000316 -0.000001797 0.000002759 22 6 -0.000000200 -0.000002352 -0.000001144 23 6 -0.000000054 0.000000842 -0.000001078 24 6 -0.000000015 -0.000000279 -0.000000336 25 6 -0.000000477 -0.000000088 0.000003823 26 6 -0.000000165 -0.000001139 -0.000000287 27 6 0.000000047 0.000001241 0.000000313 28 6 0.000000105 -0.000000385 0.000000255 29 6 -0.000000137 0.000002003 0.000000524 30 6 -0.000000107 0.000001115 0.000000719 31 6 0.000000238 0.000002078 0.000001057 32 1 0.000000065 -0.000001293 -0.000002228 33 1 -0.000000160 -0.000001306 0.000001381 34 1 -0.000000105 -0.000002387 0.000000431 35 1 0.000000224 0.000001877 -0.000002245 36 1 0.000000252 0.000001443 -0.000002994 37 1 0.000000264 0.000000611 -0.000003829 38 1 -0.000000054 0.000001485 0.000001397 39 1 0.000000100 0.000002760 -0.000000039 40 1 0.000000008 -0.000001542 -0.000001642 41 1 0.000000151 0.000003258 -0.000000600 42 1 -0.000000213 -0.000002936 0.000002080 43 1 -0.000000186 -0.000003489 -0.000001120 44 1 -0.000000230 0.000000989 0.000004874 45 1 -0.000000054 -0.000002228 -0.000000841 46 1 0.000000038 0.000001834 0.000000218 47 1 -0.000000006 -0.000000947 0.000000048 48 1 0.000000119 0.000003146 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004874 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000116 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= -2.36D-10 DEPred=-2.73D-11 R= 8.63D+00 Trust test= 8.63D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.70225252D-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= 2.99135047D-03 Quartic linear search produced a step of -0.05428. 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 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94707 A17 1.85798 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 -0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 -0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 -0.00000 0.00000 0.00000 3.12540 D5 -2.87869 -0.00000 -0.00000 0.00002 0.00002 -2.87867 D6 -0.79971 -0.00000 -0.00000 0.00002 0.00002 -0.79969 D7 1.32432 0.00000 -0.00000 0.00002 0.00002 1.32433 D8 3.02913 -0.00000 -0.00000 -0.00001 -0.00001 3.02913 D9 0.01535 -0.00000 -0.00000 -0.00000 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-3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.138166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575301 2.611101 2 9 0 -3.548996 -0.892851 1.752689 3 9 0 -6.948415 -0.977052 -1.461292 4 8 0 -0.786738 0.285436 -1.240546 5 7 0 -2.176575 2.001769 0.771943 6 7 0 1.562167 -1.048742 0.241944 7 7 0 -1.970183 2.735675 -0.340509 8 7 0 -3.793255 3.475013 0.761679 9 7 0 8.674555 0.822518 -1.718238 10 6 0 -1.503637 -0.190083 -0.129157 11 6 0 -0.871354 -1.552353 0.278016 12 6 0 -1.367117 0.826956 1.029329 13 6 0 -2.977654 -0.400925 -0.488531 14 6 0 -0.777673 -2.496296 -0.923319 15 6 0 0.491060 -1.368086 0.895000 16 6 0 -3.933638 -0.747364 0.463667 17 6 0 -3.427276 -0.257151 -1.801612 18 6 0 2.658344 -0.942783 1.073577 19 6 0 -5.271758 -0.946271 0.173268 20 6 0 -4.761829 -0.448897 -2.146707 21 6 0 -3.273816 2.445880 1.406099 22 6 0 2.401164 -1.189179 2.394511 23 6 0 -5.660479 -0.789936 -1.148785 24 6 0 3.961481 -0.574984 0.488688 25 6 0 -2.963028 3.608060 -0.300698 26 6 0 5.147294 -0.667893 1.228114 27 6 0 4.015784 -0.122128 -0.835239 28 6 0 6.361369 -0.307424 0.665623 29 6 0 5.226195 0.239264 -1.407625 30 6 0 6.402993 0.149084 -0.656876 31 6 0 7.661398 0.522218 -1.245560 32 1 0 -1.530174 -1.985193 1.038808 33 1 0 -0.318856 1.128062 1.100273 34 1 0 -1.690833 0.404724 1.980770 35 1 0 -0.106659 -2.071748 -1.670566 36 1 0 -1.762957 -2.646152 -1.370764 37 1 0 -0.385883 -3.465402 -0.607139 38 1 0 -1.007181 1.226958 -1.351381 39 1 0 -2.700818 0.003032 -2.562540 40 1 0 -5.980649 -1.210199 0.947717 41 1 0 -5.109369 -0.338270 -3.166615 42 1 0 -3.641025 1.995451 2.317819 43 1 0 3.078622 -1.157070 3.234634 44 1 0 -3.084637 4.365043 -1.061755 45 1 0 5.127620 -1.037408 2.247913 46 1 0 3.095211 -0.057295 -1.403583 47 1 0 7.278740 -0.382207 1.238598 48 1 0 5.267640 0.592318 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429322 0.000000 3 F 8.723032 4.678976 0.000000 4 O 4.542672 4.240034 6.293558 0.000000 5 N 4.969757 3.350257 6.052369 2.987902 0.000000 6 N 2.561670 5.332039 8.679640 3.081421 4.854349 7 N 5.886829 4.476643 6.310570 2.866057 1.348617 8 N 7.035511 4.485532 5.892158 4.818864 2.187283 9 N 9.349408 12.822052 15.728371 9.488556 11.195475 10 C 3.804291 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127199 6.347191 2.385510 3.818291 12 C 3.566932 2.870815 6.372481 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956141 4.172804 6.377740 2.799776 5.006339 15 C 1.746747 4.157347 7.813502 2.987885 4.299691 16 C 5.211766 1.353031 3.584286 3.724782 3.277199 17 C 6.212564 3.612753 3.610055 2.753478 3.645566 18 C 2.536693 6.244578 9.935620 4.328080 5.669022 19 C 6.519899 2.337805 2.341775 4.861211 4.316191 20 C 7.362222 4.107718 2.351574 4.142671 4.605194 21 C 5.809657 3.367933 5.782826 4.225850 1.342880 22 C 1.716806 5.992007 10.115673 5.054785 5.811245 23 C 7.466639 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622730 11.090082 5.126027 6.663004 25 C 7.005439 4.981762 6.184945 4.081591 2.085482 26 C 4.705202 8.715001 12.394945 6.497372 7.808600 27 C 4.970298 8.032265 11.015285 4.836796 6.740867 28 C 6.079880 9.986980 13.495277 7.421616 8.845347 29 C 6.288642 9.395384 12.235335 6.015430 7.915677 30 C 6.759825 10.292411 13.422941 7.214671 8.892860 31 C 8.194244 11.690375 14.688124 8.451455 10.151114 32 H 2.793710 2.403847 6.051792 3.302106 4.047828 33 H 3.273696 3.865687 7.412433 2.531475 2.079010 34 H 3.199774 2.277826 6.434226 3.347909 2.061009 35 H 4.393185 4.995814 6.931939 2.490731 5.181114 36 H 4.824822 4.002495 5.448216 3.092599 5.134729 37 H 3.899055 4.710849 7.070240 3.825006 5.915944 38 H 5.158977 4.537583 6.337823 0.973316 2.544861 39 H 6.411990 4.488119 4.496154 2.343314 3.922825 40 H 6.935406 2.581013 2.606578 5.831135 4.981828 41 H 8.315992 5.190557 2.588100 4.773247 5.439605 42 H 5.661352 2.944508 5.835776 4.871660 2.129410 43 H 2.453881 6.796418 11.073644 6.086794 6.607587 44 H 7.963916 5.981820 6.605028 4.685669 3.126034 45 H 4.432966 8.691940 12.632991 6.992774 8.047755 46 H 4.894654 7.403087 10.085817 3.900458 6.063365 47 H 6.784591 10.851955 14.493281 8.464268 9.762381 48 H 7.113976 9.871682 12.354640 6.178118 8.226050 6 7 8 9 10 6 N 0.000000 7 N 5.209468 0.000000 8 N 7.029582 2.255001 0.000000 9 N 7.611175 10.902694 12.985838 0.000000 10 C 3.205333 2.970252 4.412355 10.351141 0.000000 11 C 2.485347 4.469584 5.834882 10.037401 1.556069 12 C 3.566360 2.425563 3.601387 10.410779 1.547609 13 C 4.643623 3.297752 4.153448 11.780618 1.531774 14 C 2.987993 5.397709 6.898513 10.049429 2.544864 15 C 1.294501 4.942171 6.467514 8.865514 2.532864 16 C 5.508526 4.078408 4.235208 12.891538 2.562597 17 C 5.449521 3.635237 4.542406 12.150183 2.549900 18 C 1.380016 6.078976 7.825428 6.863331 4.397182 19 C 6.835038 4.972031 4.698931 14.184711 3.855128 20 C 6.786633 4.604035 4.979349 13.503202 3.841003 21 C 6.079011 2.198654 1.320684 12.456338 3.526875 22 C 2.314560 6.480239 7.924119 7.766406 4.755477 23 C 7.359872 5.167352 5.032514 14.436671 4.321898 24 C 2.458056 6.843440 8.752881 5.388562 5.513383 25 C 6.515953 1.322264 1.354851 12.049979 4.072486 26 C 3.737742 8.043838 9.864818 4.831551 6.804804 27 C 2.835344 6.651586 8.744750 4.834893 5.564816 28 C 4.874566 8.926786 10.836624 3.508617 7.905932 29 C 4.219613 7.691466 9.824786 3.511104 6.863633 30 C 5.067175 8.769299 10.818390 2.596150 7.931476 31 C 6.471569 9.924005 11.998212 1.157623 9.260216 32 H 3.327837 4.937886 5.917110 10.937139 2.141790 33 H 3.002241 2.717932 4.206456 9.429677 2.157014 34 H 3.964604 3.301470 3.915742 11.013559 2.200143 35 H 2.736643 5.324762 7.090371 9.246013 2.805023 36 H 4.026040 5.483469 6.792502 11.004275 2.764256 37 H 3.218087 6.405814 7.851955 10.085252 3.493644 38 H 3.784051 2.055592 4.157040 9.697121 1.936055 39 H 5.210028 3.597024 4.929351 11.436061 2.718803 40 H 7.577483 5.771766 5.174024 15.033770 4.716347 41 H 7.525452 5.224031 5.630700 13.908334 4.716929 42 H 6.375702 3.225888 2.152638 13.013033 3.915696 43 H 3.356719 7.309278 8.648375 7.730729 5.766042 44 H 7.252688 2.101676 2.149233 12.298741 4.911057 45 H 4.091027 8.444815 10.107069 5.636526 7.095209 46 H 2.457834 5.881244 8.038441 5.657044 4.774013 47 H 5.840959 9.887231 11.734337 3.484614 8.890321 48 H 4.855243 7.832894 10.030408 3.488475 7.194808 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530893 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171759 3.063573 1.393056 3.865567 4.488796 17 C 3.540499 3.665210 1.395353 3.578487 4.884593 18 C 3.669232 4.397530 5.873522 4.266990 2.215828 19 C 4.443181 4.373030 2.449141 4.878717 5.823134 20 C 4.715155 4.820691 2.436212 4.643492 6.139196 21 C 4.798986 2.529501 3.432439 6.006832 5.383480 22 C 3.914182 4.486476 6.153451 4.777191 2.434962 23 C 5.054973 5.078530 2.790128 5.177286 6.507898 24 C 4.935173 5.536397 7.009768 5.305166 3.583005 25 C 5.598202 3.471374 4.013409 6.513570 6.174337 26 C 6.157035 6.686676 8.308605 6.563303 4.720355 27 C 5.212389 5.775206 7.007575 5.349921 4.119444 28 C 7.349311 7.819757 9.410534 7.634253 5.969769 29 C 6.575057 7.053785 8.279958 6.615457 5.505194 30 C 7.528947 7.979813 9.398265 7.657087 6.297704 31 C 8.912519 9.315690 10.705827 8.968455 7.718096 32 H 1.095535 2.816887 2.633984 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176291 2.632272 34 H 2.720491 1.090097 2.898694 4.205177 3.013704 35 H 2.156734 4.157002 3.525829 1.090357 2.726635 36 H 2.170214 4.240237 2.700901 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724735 38 H 3.224586 2.440765 2.697643 3.754801 3.745024 39 H 3.719532 3.919072 2.131040 3.554177 4.901289 40 H 5.164345 5.043940 3.425742 5.676775 6.473849 41 H 5.594662 5.741789 3.423487 5.334139 6.994429 42 H 4.941537 2.862908 3.749437 6.235347 5.514700 43 H 4.949763 5.344560 7.149279 5.826930 3.494838 44 H 6.458265 4.454275 4.801508 7.240112 7.034434 45 H 6.335090 6.866034 8.578386 6.859851 4.841220 46 H 4.560330 5.158811 6.151024 4.602022 3.712581 47 H 8.289511 8.732509 10.400815 8.605176 6.867505 48 H 7.044916 7.487029 8.529263 6.954232 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623020 6.765469 0.000000 19 C 1.383640 2.788754 7.981045 0.000000 20 C 2.754820 1.391721 8.103895 2.426868 0.000000 21 C 3.394164 4.197539 6.839893 4.125328 4.818334 22 C 6.637249 7.242019 1.368108 7.991661 8.513468 23 C 2.363005 2.386888 8.611914 1.386856 1.385542 24 C 7.897040 7.742107 1.474970 9.246082 9.113580 25 C 4.527256 4.172304 7.361971 5.128041 4.806489 26 C 9.113397 9.103362 2.508848 10.476012 10.470343 27 C 8.079070 7.506747 2.481874 9.378418 8.881059 28 C 10.306381 10.094917 3.779219 11.661053 11.474090 29 C 9.400941 8.676647 3.761310 10.682308 10.038945 30 C 10.435764 9.905031 4.267205 11.755371 11.279646 31 C 11.788900 11.129929 5.705714 13.093359 12.493666 32 H 2.763991 3.827938 4.316423 3.978438 4.790752 33 H 4.121787 4.472362 3.626683 5.449167 5.724481 34 H 2.942631 4.214229 4.642641 4.232644 5.214954 35 H 4.577632 3.786349 4.055875 5.598631 4.952874 36 H 3.417951 2.943283 5.331433 4.193484 3.797795 37 H 4.595750 4.579270 4.296013 5.552191 5.533396 38 H 3.969445 2.874395 4.901456 5.023354 4.187889 39 H 3.352740 1.083720 6.544962 3.872409 2.150564 40 H 2.153782 3.871281 8.644047 1.082569 3.411827 41 H 3.837792 2.167775 8.870289 3.398654 1.083160 42 H 3.323633 4.699959 7.061402 3.989000 5.211817 43 H 7.551020 8.276493 2.211949 8.896361 9.535880 44 H 5.402260 4.693556 8.106447 5.875273 5.211920 45 H 9.239808 9.497037 2.735936 10.604693 10.837907 46 H 7.305308 6.537676 2.666695 8.560543 7.901814 47 H 11.245055 11.130018 4.657203 12.608255 12.507599 48 H 9.738733 8.759024 4.631821 10.965098 10.087405 21 22 23 24 25 21 C 0.000000 22 C 6.811462 0.000000 23 C 4.763832 8.815011 0.000000 24 C 7.894099 2.538501 9.762665 0.000000 25 C 2.088158 7.684543 5.228562 8.128334 0.000000 26 C 8.980109 3.028770 11.066729 1.400548 9.295071 27 C 8.047144 3.765220 9.704346 1.400289 7.931195 28 C 10.048173 4.410189 12.167568 2.421230 10.159191 29 C 9.221517 4.947473 10.938277 2.420435 8.923981 30 C 10.157351 5.207355 12.109958 2.792413 9.990682 31 C 11.415371 6.621863 13.386692 4.230940 11.103766 32 H 4.775940 4.234027 4.824274 5.696454 5.927210 33 H 3.249918 3.800417 6.104909 4.647116 3.886483 34 H 2.646205 4.410913 5.194171 5.927461 4.133392 35 H 6.317097 4.857258 5.723653 4.842772 6.503507 36 H 5.993535 5.799998 4.322671 6.365257 6.457583 37 H 6.880156 4.686013 5.939095 5.334316 7.534549 38 H 3.771882 5.611260 5.075636 5.596468 3.255597 39 H 4.695309 7.212762 3.374477 7.350532 4.263907 40 H 4.572086 8.505789 2.162048 9.972971 5.820669 41 H 5.659546 9.383937 2.139944 9.782515 5.328581 42 H 1.081186 6.830505 4.884048 8.231097 3.149097 43 H 7.528497 1.079716 9.783712 2.942530 8.467972 44 H 3.131976 8.537515 5.763363 8.743884 1.080287 45 H 9.133788 2.734610 11.312908 2.160692 9.671317 46 H 7.397615 4.023479 8.789982 2.144554 7.166132 47 H 10.926234 5.077213 13.163936 3.406426 11.098895 48 H 9.545831 5.889420 11.089677 3.405707 9.021135 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076547 7.522084 8.388421 33 H 5.755049 4.909001 6.846528 6.150374 7.016354 34 H 6.962541 6.385371 8.189916 7.704146 8.516604 35 H 6.162562 4.636089 7.099718 5.818010 6.952354 36 H 7.643248 6.328612 8.696045 7.561430 8.660584 37 H 6.466085 5.532104 7.557655 6.772056 7.691281 38 H 6.936989 5.226530 7.792186 6.311393 7.520294 39 H 8.741399 6.936279 9.625001 8.014185 9.302271 40 H 11.144677 10.212321 12.378206 11.543046 12.560930 41 H 11.163396 9.420745 12.093999 10.500070 11.792827 42 H 9.247454 8.547084 10.396194 9.777050 10.636737 43 H 2.923152 4.302702 4.254191 5.302111 5.282171 44 H 9.916583 8.402499 10.679082 9.285020 10.390060 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339931 3.341170 0.000000 34 H 9.893798 2.573870 1.783483 0.000000 35 H 8.200732 3.061796 4.238084 4.687726 0.000000 36 H 9.943477 2.509401 4.736681 4.532751 1.778523 37 H 9.003745 2.491899 4.900985 4.835084 1.775137 38 H 8.697823 4.037875 2.548368 3.499525 3.434281 39 H 10.458466 4.277050 4.511721 4.671519 3.439475 40 H 13.925415 4.518367 6.127531 4.698691 6.488561 41 H 12.943083 5.762688 6.580689 6.223664 5.501837 42 H 11.942063 4.683704 3.643019 2.539146 6.703810 43 H 6.625253 5.171889 4.617378 5.172918 5.919766 44 H 11.413954 6.866892 4.775139 5.184956 7.118376 45 H 4.588771 6.832748 5.972474 6.974412 6.619820 46 H 4.605526 5.574607 4.396615 5.879926 3.792265 47 H 2.671226 8.955805 7.747484 9.034563 8.115535 48 H 2.672554 8.056058 6.631188 8.241829 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791466 0.000000 39 H 3.052554 4.605708 2.415224 0.000000 40 H 5.022573 6.229360 5.996746 4.954909 0.000000 41 H 4.444082 6.216204 4.751101 2.506494 4.295010 42 H 6.219105 6.998017 4.581565 5.354589 4.198478 43 H 6.846017 5.664840 6.588543 8.267707 9.343618 44 H 7.141371 8.294927 3.774557 4.628910 6.596074 45 H 7.947512 6.666723 7.464453 9.247022 11.185438 46 H 5.505003 4.936347 4.299030 5.911072 9.446112 47 H 9.679179 8.465180 8.829150 10.685908 13.288400 48 H 7.813010 7.194261 6.398735 7.991284 11.882563 41 42 43 44 45 41 H 0.000000 42 H 6.138510 0.000000 43 H 10.425431 7.478809 0.000000 44 H 5.536346 4.164859 9.324078 0.000000 45 H 11.601804 9.278591 2.277352 10.372152 0.000000 46 H 8.396569 7.964890 4.766847 7.606868 4.292404 47 H 13.148120 11.227611 4.714400 11.628739 2.464817 48 H 10.444521 10.192817 6.321588 9.266685 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890461 0.0620363 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949312175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -0.000004 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000120 -0.000002868 -0.000001579 2 9 -0.000000050 -0.000002247 -0.000000942 3 9 0.000000263 0.000001215 -0.000001300 4 8 0.000000259 0.000001250 0.000000748 5 7 0.000000437 -0.000000857 0.000002329 6 7 -0.000000060 -0.000000524 -0.000000862 7 7 -0.000000809 0.000000050 0.000002977 8 7 -0.000000376 -0.000001156 0.000003638 9 7 0.000000032 0.000002611 0.000001552 10 6 0.000000120 0.000000053 -0.000000290 11 6 0.000000094 -0.000000305 -0.000001635 12 6 -0.000000213 -0.000001503 0.000001019 13 6 0.000000242 0.000000460 -0.000000609 14 6 0.000000231 0.000001057 -0.000002838 15 6 0.000000119 -0.000000880 -0.000001698 16 6 -0.000000110 -0.000000937 -0.000000939 17 6 -0.000000013 0.000001786 -0.000000412 18 6 0.000000023 -0.000000974 -0.000001039 19 6 0.000000012 -0.000000549 -0.000001262 20 6 0.000000137 0.000002062 -0.000000581 21 6 -0.000000527 -0.000001704 0.000002759 22 6 -0.000000093 -0.000002586 -0.000001179 23 6 0.000000008 0.000000894 -0.000001289 24 6 0.000000012 -0.000000308 -0.000000350 25 6 0.000000096 0.000000321 0.000004303 26 6 -0.000000112 -0.000001164 -0.000000501 27 6 0.000000068 0.000001253 0.000000366 28 6 0.000000026 -0.000000258 -0.000000038 29 6 0.000000110 0.000001949 0.000000688 30 6 0.000000039 0.000001156 0.000000739 31 6 -0.000000104 0.000001895 0.000001176 32 1 0.000000198 -0.000001384 -0.000002139 33 1 -0.000000191 -0.000001296 0.000001368 34 1 -0.000000101 -0.000002471 0.000000555 35 1 0.000000190 0.000001862 -0.000002237 36 1 0.000000239 0.000001399 -0.000003027 37 1 0.000000262 0.000000642 -0.000003864 38 1 -0.000000174 0.000001390 0.000001352 39 1 0.000000150 0.000002691 -0.000000029 40 1 -0.000000013 -0.000001500 -0.000001591 41 1 0.000000222 0.000003224 -0.000000472 42 1 -0.000000261 -0.000003054 0.000002372 43 1 -0.000000085 -0.000003485 -0.000000918 44 1 -0.000000243 0.000000932 0.000004998 45 1 -0.000000046 -0.000002198 -0.000000764 46 1 0.000000083 0.000001793 0.000000253 47 1 -0.000000084 -0.000000877 0.000000054 48 1 0.000000111 0.000003137 0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001452 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 0.000000105 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= -2.55D-11 DEPred=-1.14D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.66823501D-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= 2.99135055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.057069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575270 2.611115 2 9 0 -3.549023 -0.892824 1.752684 3 9 0 -6.948399 -0.977038 -1.461342 4 8 0 -0.786722 0.285434 -1.240525 5 7 0 -2.176581 2.001762 0.771961 6 7 0 1.562168 -1.048760 0.241946 7 7 0 -1.970198 2.735665 -0.340495 8 7 0 -3.793258 3.475010 0.761708 9 7 0 8.674543 0.822527 -1.718259 10 6 0 -1.503634 -0.190086 -0.129144 11 6 0 -0.871356 -1.552357 0.278031 12 6 0 -1.367122 0.826950 1.029345 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777678 -2.496304 -0.923302 15 6 0 0.491061 -1.368088 0.895010 16 6 0 -3.933646 -0.747348 0.463655 17 6 0 -3.427251 -0.257164 -1.801623 18 6 0 2.658345 -0.942785 1.073576 19 6 0 -5.271764 -0.946249 0.173239 20 6 0 -4.761800 -0.448906 -2.146734 21 6 0 -3.273817 2.445877 1.406125 22 6 0 2.401166 -1.189157 2.394515 23 6 0 -5.660466 -0.789927 -1.148821 24 6 0 3.961481 -0.574991 0.488681 25 6 0 -2.963037 3.608055 -0.300674 26 6 0 5.147296 -0.667901 1.228101 27 6 0 4.015778 -0.122132 -0.835245 28 6 0 6.361369 -0.307429 0.665606 29 6 0 5.226185 0.239263 -1.407636 30 6 0 6.402987 0.149083 -0.656891 31 6 0 7.661389 0.522223 -1.245578 32 1 0 -1.530173 -1.985192 1.038827 33 1 0 -0.318862 1.128057 1.100294 34 1 0 -1.690839 0.404714 1.980784 35 1 0 -0.106670 -2.071756 -1.670554 36 1 0 -1.762965 -2.646165 -1.370741 37 1 0 -0.385883 -3.465407 -0.607121 38 1 0 -1.007180 1.226952 -1.351372 39 1 0 -2.700781 0.003007 -2.562544 40 1 0 -5.980668 -1.210163 0.947681 41 1 0 -5.109325 -0.338289 -3.166648 42 1 0 -3.641020 1.995448 2.317848 43 1 0 3.078624 -1.157030 3.234637 44 1 0 -3.084650 4.365038 -1.061731 45 1 0 5.127627 -1.037418 2.247900 46 1 0 3.095202 -0.057297 -1.403584 47 1 0 7.278742 -0.382211 1.238577 48 1 0 5.267627 0.592321 -2.431971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723048 4.678976 0.000000 4 O 4.542648 4.240035 6.293557 0.000000 5 N 4.969733 3.350230 6.052366 2.987907 0.000000 6 N 2.561670 5.332065 8.679636 3.081409 4.854364 7 N 5.886807 4.476608 6.310543 2.866060 1.348616 8 N 7.035486 4.485494 5.892164 4.818878 2.187284 9 N 9.349407 12.822068 15.728343 9.488532 11.195476 10 C 3.804279 2.866833 5.660346 1.405436 2.463544 11 C 2.836917 3.127218 6.347194 2.385508 3.818291 12 C 3.566910 2.870807 6.372484 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172816 6.377731 2.799782 5.006340 15 C 1.746748 4.157374 7.813506 2.987871 4.299691 16 C 5.211783 1.353032 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753477 3.645580 18 C 2.536694 6.244606 9.935619 4.328057 5.669025 19 C 6.519921 2.337805 2.341775 4.861210 4.316178 20 C 7.362222 4.107718 2.351574 4.142670 4.605205 21 C 5.809633 3.367902 5.782842 4.225862 1.342880 22 C 1.716806 5.992038 10.115681 5.054757 5.811233 23 C 7.466652 3.589917 1.338451 4.991812 4.860081 24 C 3.983416 7.622755 11.090073 5.126004 6.663011 25 C 7.005415 4.981723 6.184928 4.081602 2.085482 26 C 4.705203 8.715030 12.394939 6.497349 7.808607 27 C 4.970297 8.032282 11.015264 4.836773 6.740871 28 C 6.079881 9.987006 13.495266 7.421592 8.845353 29 C 6.288640 9.395399 12.235309 6.015407 7.915681 30 C 6.759824 10.292430 13.422920 7.214647 8.892864 31 C 8.194243 11.690392 14.688099 8.451431 10.151116 32 H 2.793712 2.403875 6.051809 3.302107 4.047823 33 H 3.273666 3.865684 7.412434 2.531470 2.079011 34 H 3.199755 2.277824 6.434238 3.347908 2.061010 35 H 4.393194 4.995821 6.931914 2.490732 5.181116 36 H 4.824828 4.002498 5.448204 3.092617 5.134733 37 H 3.899069 4.710872 7.070240 3.825007 5.915945 38 H 5.158960 4.537573 6.337803 0.973316 2.544872 39 H 6.411972 4.488120 4.496153 2.343314 3.922848 40 H 6.935437 2.581013 2.606577 5.831134 4.981809 41 H 8.315988 5.190557 2.588100 4.773246 5.439621 42 H 5.661327 2.944485 5.835812 4.871671 2.129410 43 H 2.453881 6.796448 11.073654 6.086763 6.607566 44 H 7.963891 5.981779 6.604999 4.685681 3.126034 45 H 4.432969 8.691974 12.632994 6.992752 8.047762 46 H 4.894651 7.403098 10.085791 3.900435 6.063367 47 H 6.784593 10.851983 14.493272 8.464244 9.762387 48 H 7.113974 9.871692 12.354606 6.178096 8.226053 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902699 12.985837 0.000000 10 C 3.205334 2.970248 4.412361 10.351133 0.000000 11 C 2.485346 4.469582 5.834885 10.037401 1.556068 12 C 3.566374 2.425563 3.601388 10.410782 1.547609 13 C 4.643621 3.297736 4.153456 11.780603 1.531774 14 C 2.987986 5.397709 6.898519 10.049432 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532861 16 C 5.508536 4.078378 4.235192 12.891535 2.562598 17 C 5.449504 3.635234 4.542438 12.150148 2.549900 18 C 1.380016 6.078981 7.825431 6.863330 4.397177 19 C 6.835045 4.971997 4.698916 14.184703 3.855129 20 C 6.786618 4.604024 4.979381 13.503164 3.841003 21 C 6.079025 2.198654 1.320684 12.456338 3.526883 22 C 2.314559 6.480227 7.924104 7.766404 4.755467 23 C 7.359868 5.167327 5.032522 14.436646 4.321898 24 C 2.458056 6.843448 8.752887 5.388561 5.513378 25 C 6.515969 1.322263 1.354851 12.049979 4.072488 26 C 3.737741 8.043847 9.864824 4.831551 6.804799 27 C 2.835345 6.651593 8.744755 4.834893 5.564809 28 C 4.874566 8.926794 10.836629 3.508616 7.905926 29 C 4.219615 7.691472 9.824789 3.511104 6.863625 30 C 5.067175 8.769306 10.818393 2.596150 7.931469 31 C 6.471570 9.924010 11.998212 1.157623 9.260208 32 H 3.327836 4.937879 5.917108 10.937140 2.141791 33 H 3.002260 2.717938 4.206455 9.429682 2.157013 34 H 3.964618 3.301471 3.915741 11.013566 2.200143 35 H 2.736640 5.324763 7.090377 9.246018 2.805020 36 H 4.026036 5.483471 6.792512 11.004279 2.764261 37 H 3.218073 6.405813 7.851961 10.085252 3.493645 38 H 3.784055 2.055600 4.157055 9.697109 1.936053 39 H 5.210001 3.597038 4.929399 11.436014 2.718802 40 H 7.577498 5.771727 5.173993 15.033771 4.716348 41 H 7.525430 5.224027 5.630743 13.908283 4.716927 42 H 6.375714 3.225888 2.152638 13.013031 3.915705 43 H 3.356719 7.309258 8.648349 7.730726 5.766029 44 H 7.252703 2.101676 2.149233 12.298741 4.911057 45 H 4.091025 8.444825 10.107075 5.636525 7.095205 46 H 2.457837 5.881248 8.038443 5.657045 4.774005 47 H 5.840958 9.887240 11.734341 3.484613 8.890315 48 H 4.855245 7.832899 10.030410 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171769 3.063571 1.393056 3.865569 4.488810 17 C 3.540492 3.665217 1.395353 3.578468 4.884582 18 C 3.669231 4.397534 5.873518 4.266989 2.215828 19 C 4.443190 4.373029 2.449141 4.878716 5.823147 20 C 4.715150 4.820698 2.436212 4.643473 6.139189 21 C 4.798989 2.529501 3.432452 6.006837 5.383482 22 C 3.914182 4.486466 6.153448 4.777195 2.434962 23 C 5.054976 5.078533 2.790128 5.177276 6.507902 24 C 4.935172 5.536403 7.009761 5.305164 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174338 26 C 6.157034 6.686683 8.308600 6.563301 4.720354 27 C 5.212389 5.775211 7.007562 5.349922 4.119444 28 C 7.349310 7.819762 9.410526 7.634251 5.969769 29 C 6.575057 7.053790 8.279943 6.615458 5.505194 30 C 7.528946 7.979817 9.398253 7.657088 6.297704 31 C 8.912519 9.315693 10.705812 8.968457 7.718096 32 H 1.095536 2.816881 2.633993 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176295 2.632272 34 H 2.720488 1.090097 2.898701 4.205173 3.013706 35 H 2.156734 4.157005 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724733 38 H 3.224586 2.440773 2.697630 3.754803 3.745021 39 H 3.719519 3.919081 2.131040 3.554151 4.901269 40 H 5.164359 5.043937 3.425743 5.676780 6.473869 41 H 5.594654 5.741797 3.423487 5.334116 6.994417 42 H 4.941540 2.862908 3.749459 6.235351 5.514702 43 H 4.949762 5.344544 7.149275 5.826936 3.494838 44 H 6.458266 4.454276 4.801500 7.240117 7.034435 45 H 6.335088 6.866040 8.578385 6.859847 4.841220 46 H 4.560330 5.158815 6.151008 4.602024 3.712581 47 H 8.289511 8.732515 10.400808 8.605174 6.867504 48 H 7.044917 7.487032 8.529246 6.954236 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765451 0.000000 19 C 1.383641 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103880 2.426868 0.000000 21 C 3.394158 4.197572 6.839896 4.125327 4.818368 22 C 6.637264 7.242005 1.368108 7.991678 8.513460 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897048 7.742084 1.474970 9.246088 9.113558 25 C 4.527230 4.172320 7.361974 5.128011 4.806498 26 C 9.113408 9.103340 2.508848 10.476021 10.470323 27 C 8.079070 7.506717 2.481873 9.378413 8.881028 28 C 10.306388 10.094891 3.779219 11.661058 11.474064 29 C 9.400938 8.676614 3.761310 10.682300 10.038909 30 C 10.435765 9.905000 4.267204 11.755367 11.279613 31 C 11.788898 11.129895 5.705714 13.093353 12.493630 32 H 2.764013 3.827942 4.316423 3.978460 4.790760 33 H 4.121786 4.472364 3.626688 5.449167 5.724483 34 H 2.942637 4.214239 4.642649 4.232652 5.214967 35 H 4.577625 3.786315 4.055877 5.598618 4.952840 36 H 3.417948 2.943270 5.331432 4.193478 3.797779 37 H 4.595762 4.579255 4.296008 5.552202 5.533383 38 H 3.969431 2.874381 4.901450 5.023337 4.187872 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323642 4.699999 7.061404 3.989017 5.211862 43 H 7.551035 8.276478 2.211950 8.896379 9.535872 44 H 5.402229 4.693566 8.106449 5.875235 5.211921 45 H 9.239824 9.497019 2.735936 10.604709 10.837893 46 H 7.305303 6.537643 2.666694 8.560533 7.901779 47 H 11.245065 11.129993 4.657203 12.608263 12.507575 48 H 9.738726 8.758988 4.631821 10.965084 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763850 8.815017 0.000000 24 C 7.894104 2.538501 9.762656 0.000000 25 C 2.088158 7.684528 5.228549 8.128340 0.000000 26 C 8.980115 3.028772 11.066724 1.400548 9.295078 27 C 8.047149 3.765218 9.704327 1.400289 7.931199 28 C 10.048177 4.410190 12.167557 2.421230 10.159196 29 C 9.221520 4.947471 10.938254 2.420435 8.923984 30 C 10.157354 5.207354 12.109939 2.792413 9.990685 31 C 11.415372 6.621861 13.386669 4.230940 11.103767 32 H 4.775938 4.234028 4.824291 5.696454 5.927207 33 H 3.249915 3.800401 6.104909 4.647125 3.886485 34 H 2.646205 4.410908 5.194183 5.927471 4.133392 35 H 6.317102 4.857264 5.723630 4.842773 6.503512 36 H 5.993542 5.800001 4.322659 6.365256 6.457592 37 H 6.880160 4.686019 5.939095 5.334309 7.534554 38 H 3.771897 5.611246 5.075618 5.596462 3.255610 39 H 4.695351 7.212736 3.374476 7.350496 4.263943 40 H 4.572072 8.505816 2.162048 9.972985 5.820628 41 H 5.659587 9.383922 2.139944 9.782483 5.328602 42 H 1.081186 6.830491 4.884083 8.231101 3.149098 43 H 7.528473 1.079716 9.783719 2.942530 8.467948 44 H 3.131976 8.537500 5.763339 8.743890 1.080287 45 H 9.133794 2.734613 11.312909 2.160692 9.671324 46 H 7.397618 4.023475 8.789959 2.144554 7.166135 47 H 10.926238 5.077214 13.163928 3.406425 11.098900 48 H 9.545832 5.889417 11.089648 3.405707 9.021137 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143347 8.076547 7.522085 8.388422 33 H 5.755057 4.909010 6.846535 6.150383 7.016362 34 H 6.962552 6.385379 8.189926 7.704154 8.516613 35 H 6.162563 4.636092 7.099720 5.818014 6.952357 36 H 7.643247 6.328615 8.696045 7.561434 8.660586 37 H 6.466077 5.532101 7.557649 6.772054 7.691278 38 H 6.936983 5.226521 7.792178 6.311382 7.520285 39 H 8.741363 6.936237 9.624961 8.014139 9.302228 40 H 11.144697 10.212324 12.378221 11.543046 12.560935 41 H 11.163366 9.420704 12.093963 10.500022 11.792783 42 H 9.247458 8.547087 10.396197 9.777052 10.636739 43 H 2.923155 4.302699 4.254192 5.302108 5.282169 44 H 9.916590 8.402503 10.679087 9.285023 10.390064 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339937 3.341164 0.000000 34 H 9.893806 2.573859 1.783483 0.000000 35 H 8.200736 3.061797 4.238093 4.687725 0.000000 36 H 9.943480 2.509401 4.736687 4.532746 1.778523 37 H 9.003744 2.491902 4.900986 4.835080 1.775137 38 H 8.697812 4.037876 2.548377 3.499532 3.434279 39 H 10.458420 4.277047 4.511725 4.671530 3.439433 40 H 13.925418 4.518393 6.127529 4.698698 6.488555 41 H 12.943034 5.762694 6.580692 6.223678 5.501796 42 H 11.942062 4.683703 3.643013 2.539144 6.703815 43 H 6.625251 5.171890 4.617354 5.172908 5.919774 44 H 11.413956 6.866889 4.775142 5.184956 7.118381 45 H 4.588771 6.832748 5.972481 6.974423 6.619820 46 H 4.605526 5.574607 4.396624 5.879932 3.792269 47 H 2.671226 8.955805 7.747491 9.034573 8.115536 48 H 2.672553 8.056060 6.631196 8.241835 6.046497 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946216 4.791466 0.000000 39 H 3.052541 4.605684 2.415215 0.000000 40 H 5.022569 6.229378 5.996728 4.954909 0.000000 41 H 4.444064 6.216184 4.751084 2.506493 4.295010 42 H 6.219112 6.998021 4.581579 5.354634 4.198482 43 H 6.846022 5.664849 6.588524 8.267680 9.343648 44 H 7.141380 8.294931 3.774567 4.628943 6.596023 45 H 7.947508 6.666713 7.464449 9.246991 11.185465 46 H 5.505007 4.936346 4.299019 5.911028 9.446108 47 H 9.679179 8.465174 8.829142 10.685869 13.288419 48 H 7.813016 7.194262 6.398723 7.991237 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138562 0.000000 43 H 10.425416 7.478786 0.000000 44 H 5.536359 4.164860 9.324053 0.000000 45 H 11.601780 9.278596 2.277360 10.372159 0.000000 46 H 8.396524 7.964892 4.766842 7.606871 4.292403 47 H 13.148086 11.227613 4.714403 11.628744 2.464817 48 H 10.444468 10.192818 6.321583 9.266686 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955803308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 0.000005 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000003204 -0.000001719 2 9 0.000000029 -0.000002322 -0.000001337 3 9 0.000000065 0.000001131 -0.000001362 4 8 0.000000093 0.000001488 0.000000297 5 7 -0.000000498 -0.000001087 0.000002342 6 7 0.000000170 0.000000121 -0.000001051 7 7 0.000000345 0.000000493 0.000003368 8 7 -0.000000137 -0.000001034 0.000004161 9 7 0.000000078 0.000002593 0.000001540 10 6 -0.000000089 0.000000002 -0.000000076 11 6 0.000000024 -0.000000505 -0.000001785 12 6 -0.000000318 -0.000001223 0.000000961 13 6 -0.000000032 0.000000295 -0.000000383 14 6 0.000000146 0.000000924 -0.000002734 15 6 0.000000072 -0.000001065 -0.000001267 16 6 -0.000000051 -0.000000848 -0.000000791 17 6 0.000000148 0.000001820 -0.000000423 18 6 -0.000000075 -0.000001308 -0.000000745 19 6 0.000000173 -0.000000620 -0.000001246 20 6 0.000000062 0.000002162 -0.000000678 21 6 -0.000000198 -0.000002116 0.000002763 22 6 0.000000013 -0.000002404 -0.000001020 23 6 0.000000183 0.000000890 -0.000001005 24 6 -0.000000002 -0.000000243 -0.000000255 25 6 -0.000000584 -0.000000237 0.000003740 26 6 0.000000086 -0.000001092 -0.000000284 27 6 0.000000042 0.000001288 0.000000101 28 6 -0.000000020 -0.000000249 0.000000075 29 6 0.000000205 0.000001969 0.000000744 30 6 0.000000111 0.000001276 0.000000509 31 6 -0.000000271 0.000001786 0.000001248 32 1 0.000000018 -0.000001301 -0.000002251 33 1 -0.000000155 -0.000001265 0.000001341 34 1 -0.000000109 -0.000002372 0.000000458 35 1 0.000000257 0.000001917 -0.000002257 36 1 0.000000246 0.000001444 -0.000002979 37 1 0.000000264 0.000000658 -0.000003853 38 1 -0.000000007 0.000001455 0.000001540 39 1 0.000000124 0.000002747 -0.000000033 40 1 0.000000054 -0.000001549 -0.000001603 41 1 0.000000172 0.000003278 -0.000000587 42 1 -0.000000259 -0.000002834 0.000002137 43 1 -0.000000119 -0.000003540 -0.000001097 44 1 -0.000000252 0.000001033 0.000004912 45 1 -0.000000074 -0.000002264 -0.000000813 46 1 0.000000057 0.000001759 0.000000192 47 1 -0.000000079 -0.000000936 0.000000100 48 1 0.000000040 0.000003090 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001457 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 0.000000098 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.36D-11 DEPred=-3.06D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.54066765D-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= 2.99135047D-03 Quartic linear search produced a step of -0.67174. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 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1.92190 A58 2.11151 0.00000 0.00000 -0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 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0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00615 0.00000 0.00000 -0.00000 0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 0.00000 0.00001 -0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95248 -0.00000 -0.00001 -0.00001 -0.00002 -2.95250 D90 0.18954 -0.00000 -0.00001 -0.00001 -0.00002 0.18952 D91 0.19919 -0.00000 -0.00001 -0.00001 -0.00002 0.19917 D92 -2.94197 -0.00000 -0.00002 -0.00001 -0.00002 -2.94199 D93 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 -0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 -0.00000 0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 0.00000 -0.00000 0.02411 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 0.00000 -0.00000 3.13627 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.331836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575317 2.611102 2 9 0 -3.548999 -0.892845 1.752691 3 9 0 -6.948419 -0.977026 -1.461290 4 8 0 -0.786733 0.285417 -1.240547 5 7 0 -2.176560 2.001763 0.771938 6 7 0 1.562163 -1.048756 0.241944 7 7 0 -1.970164 2.735665 -0.340516 8 7 0 -3.793228 3.475020 0.761673 9 7 0 8.674537 0.822564 -1.718232 10 6 0 -1.503635 -0.190096 -0.129156 11 6 0 -0.871358 -1.552367 0.278019 12 6 0 -1.367109 0.826945 1.029326 13 6 0 -2.977653 -0.400929 -0.488531 14 6 0 -0.777681 -2.496313 -0.923314 15 6 0 0.491057 -1.368102 0.895001 16 6 0 -3.933639 -0.747359 0.463668 17 6 0 -3.427274 -0.257153 -1.801612 18 6 0 2.658340 -0.942794 1.073576 19 6 0 -5.271761 -0.946256 0.173269 20 6 0 -4.761828 -0.448890 -2.146706 21 6 0 -3.273797 2.445884 1.406094 22 6 0 2.401162 -1.189193 2.394510 23 6 0 -5.660481 -0.789920 -1.148784 24 6 0 3.961475 -0.574987 0.488687 25 6 0 -2.963001 3.608059 -0.300704 26 6 0 5.147288 -0.667889 1.228113 27 6 0 4.015774 -0.122127 -0.835239 28 6 0 6.361360 -0.307407 0.665623 29 6 0 5.226182 0.239276 -1.407624 30 6 0 6.402981 0.149104 -0.656875 31 6 0 7.661383 0.522252 -1.245556 32 1 0 -1.530177 -1.985202 1.038813 33 1 0 -0.318846 1.128045 1.100270 34 1 0 -1.690827 0.404718 1.980769 35 1 0 -0.106665 -2.071770 -1.670562 36 1 0 -1.762966 -2.646165 -1.370760 37 1 0 -0.385895 -3.465419 -0.607132 38 1 0 -1.007174 1.226940 -1.351385 39 1 0 -2.700814 0.003023 -2.562540 40 1 0 -5.980655 -1.210176 0.947719 41 1 0 -5.109367 -0.338262 -3.166615 42 1 0 -3.641008 1.995459 2.317816 43 1 0 3.078620 -1.157082 3.234633 44 1 0 -3.084605 4.365042 -1.061762 45 1 0 5.127618 -1.037405 2.247912 46 1 0 3.095201 -0.057300 -1.403582 47 1 0 7.278732 -0.382183 1.238598 48 1 0 5.267625 0.592334 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429326 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542670 4.240034 6.293557 0.000000 5 N 4.969756 3.350257 6.052366 2.987902 0.000000 6 N 2.561670 5.332039 8.679640 3.081413 4.854339 7 N 5.886828 4.476642 6.310564 2.866057 1.348617 8 N 7.035511 4.485534 5.892156 4.818866 2.187283 9 N 9.349407 12.822042 15.728359 9.488537 11.195434 10 C 3.804290 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127202 6.347194 2.385509 3.818291 12 C 3.566931 2.870815 6.372480 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829039 14 C 3.956140 4.172807 6.377747 2.799775 5.006339 15 C 1.746747 4.157350 7.813504 2.987882 4.299688 16 C 5.211769 1.353032 3.584286 3.724781 3.277198 17 C 6.212565 3.612753 3.610055 2.753477 3.645566 18 C 2.536694 6.244578 9.935619 4.328071 5.669009 19 C 6.519904 2.337806 2.341775 4.861211 4.316190 20 C 7.362224 4.107718 2.351574 4.142670 4.605193 21 C 5.809657 3.367934 5.782823 4.225851 1.342880 22 C 1.716806 5.992009 10.115675 5.054779 5.811237 23 C 7.466643 3.589917 1.338452 4.991812 4.860080 24 C 3.983417 7.622727 11.090078 5.126014 6.662983 25 C 7.005438 4.981763 6.184942 4.081592 2.085482 26 C 4.705203 8.714999 12.394942 6.497359 7.808578 27 C 4.970298 8.032259 11.015277 4.836780 6.740840 28 C 6.079881 9.986975 13.495272 7.421601 8.845318 29 C 6.288641 9.395376 12.235325 6.015413 7.915645 30 C 6.759824 10.292404 13.422933 7.214654 8.892827 31 C 8.194244 11.690366 14.688114 8.451436 10.151076 32 H 2.793708 2.403853 6.051799 3.302106 4.047830 33 H 3.273694 3.865687 7.412431 2.531474 2.079010 34 H 3.199775 2.277826 6.434225 3.347909 2.061010 35 H 4.393183 4.995817 6.931945 2.490730 5.181114 36 H 4.824822 4.002498 5.448224 3.092598 5.134730 37 H 3.899054 4.710852 7.070248 3.825005 5.915945 38 H 5.158976 4.537583 6.337818 0.973316 2.544861 39 H 6.411989 4.488120 4.496154 2.343313 3.922824 40 H 6.935411 2.581013 2.606578 5.831135 4.981826 41 H 8.315994 5.190557 2.588100 4.773247 5.439603 42 H 5.661353 2.944510 5.835775 4.871661 2.129410 43 H 2.453881 6.796419 11.073645 6.086788 6.607578 44 H 7.963914 5.981821 6.605026 4.685671 3.126034 45 H 4.432967 8.691940 12.632992 6.992764 8.047736 46 H 4.894654 7.403080 10.085808 3.900442 6.063340 47 H 6.784592 10.851950 14.493276 8.464252 9.762352 48 H 7.113975 9.871672 12.354627 6.178099 8.226016 6 7 8 9 10 6 N 0.000000 7 N 5.209457 0.000000 8 N 7.029572 2.255001 0.000000 9 N 7.611175 10.902647 12.985785 0.000000 10 C 3.205328 2.970252 4.412356 10.351126 0.000000 11 C 2.485347 4.469584 5.834884 10.037401 1.556068 12 C 3.566351 2.425563 3.601388 10.410752 1.547609 13 C 4.643620 3.297751 4.153451 11.780604 1.531774 14 C 2.987995 5.397709 6.898516 10.049440 2.544864 15 C 1.294501 4.942167 6.467512 8.865514 2.532863 16 C 5.508525 4.078407 4.235210 12.891526 2.562597 17 C 5.449517 3.635234 4.542408 12.150167 2.549900 18 C 1.380016 6.078962 7.825414 6.863330 4.397176 19 C 6.835037 4.972027 4.698932 14.184700 3.855128 20 C 6.786630 4.604031 4.979350 13.503188 3.841003 21 C 6.079002 2.198654 1.320684 12.456294 3.526877 22 C 2.314559 6.480230 7.924110 7.766405 4.755474 23 C 7.359871 5.167348 5.032514 14.436658 4.321898 24 C 2.458056 6.843416 8.752857 5.388561 5.513374 25 C 6.515942 1.322264 1.354851 12.049924 4.072488 26 C 3.737742 8.043812 9.864791 4.831550 6.804795 27 C 2.835344 6.651555 8.744720 4.834892 5.564804 28 C 4.874566 8.926752 10.836588 3.508616 7.905920 29 C 4.219613 7.691429 9.824747 3.511104 6.863620 30 C 5.067175 8.769261 10.818349 2.596150 7.931463 31 C 6.471569 9.923961 11.998164 1.157623 9.260202 32 H 3.327837 4.937887 5.917114 10.937140 2.141791 33 H 3.002229 2.717933 4.206456 9.429645 2.157013 34 H 3.964599 3.301471 3.915743 11.013536 2.200143 35 H 2.736644 5.324761 7.090373 9.246022 2.805023 36 H 4.026041 5.483469 6.792507 11.004284 2.764256 37 H 3.218093 6.405813 7.851958 10.085275 3.493644 38 H 3.784043 2.055592 4.157040 9.697093 1.936054 39 H 5.210023 3.597022 4.929354 11.436044 2.718803 40 H 7.577484 5.771763 5.174023 15.033760 4.716347 41 H 7.525449 5.224027 5.630700 13.908319 4.716928 42 H 6.375695 3.225888 2.152638 13.012994 3.915698 43 H 3.356719 7.309268 8.648364 7.730728 5.766039 44 H 7.252676 2.101676 2.149233 12.298679 4.911058 45 H 4.091027 8.444793 10.107046 5.636525 7.095202 46 H 2.457834 5.881215 8.038413 5.657044 4.774001 47 H 5.840959 9.887197 11.734299 3.484614 8.890310 48 H 4.855243 7.832854 10.030366 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530892 0.000000 14 C 1.530689 3.899266 3.069128 0.000000 15 C 1.506916 2.879072 3.857659 2.487735 0.000000 16 C 3.171762 3.063573 1.393056 3.865570 4.488798 17 C 3.540501 3.665209 1.395353 3.578489 4.884593 18 C 3.669232 4.397520 5.873518 4.266993 2.215827 19 C 4.443185 4.373029 2.449141 4.878722 5.823137 20 C 4.715157 4.820690 2.436212 4.643496 6.139197 21 C 4.798987 2.529501 3.432441 6.006834 5.383478 22 C 3.914182 4.486470 6.153450 4.777192 2.434961 23 C 5.054976 5.078529 2.790128 5.177291 6.507901 24 C 4.935172 5.536381 7.009761 5.305171 3.583004 25 C 5.598204 3.471375 4.013412 6.513572 6.174334 26 C 6.157035 6.686660 8.308598 6.563309 4.720355 27 C 5.212388 5.775186 7.007565 5.349928 4.119443 28 C 7.349311 7.819736 9.410525 7.634260 5.969769 29 C 6.575057 7.053763 8.279946 6.615465 5.505193 30 C 7.528947 7.979790 9.398253 7.657096 6.297704 31 C 8.912519 9.315664 10.705813 8.968465 7.718095 32 H 1.095536 2.816888 2.633988 2.162737 2.118227 33 H 2.857617 1.092954 3.454172 4.176289 2.632267 34 H 2.720490 1.090097 2.898694 4.205177 3.013702 35 H 2.156734 4.157002 3.525831 1.090357 2.726634 36 H 2.170214 4.240237 2.700904 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724737 38 H 3.224585 2.440766 2.697640 3.754800 3.745022 39 H 3.719532 3.919071 2.131040 3.554178 4.901287 40 H 5.164349 5.043939 3.425743 5.676781 6.473853 41 H 5.594665 5.741788 3.423487 5.334144 6.994430 42 H 4.941539 2.862909 3.749440 6.235350 5.514700 43 H 4.949762 5.344554 7.149277 5.826931 3.494838 44 H 6.458266 4.454275 4.801511 7.240114 7.034431 45 H 6.335091 6.866020 8.578382 6.859857 4.841221 46 H 4.560329 5.158793 6.151013 4.602027 3.712580 47 H 8.289512 8.732489 10.400806 8.605184 6.867505 48 H 7.044915 7.487005 8.529249 6.954241 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623019 6.765464 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754820 1.391721 8.103891 2.426868 0.000000 21 C 3.394165 4.197540 6.839880 4.125328 4.818334 22 C 6.637249 7.242017 1.368109 7.991663 8.513467 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897035 7.742099 1.474970 9.246079 9.113573 25 C 4.527258 4.172306 7.361955 5.128041 4.806489 26 C 9.113393 9.103354 2.508848 10.476009 10.470337 27 C 8.079063 7.506736 2.481873 9.378411 8.881049 28 C 10.306375 10.094906 3.779219 11.661048 11.474081 29 C 9.400931 8.676634 3.761310 10.682299 10.038932 30 C 10.435755 9.905018 4.267205 11.755363 11.279634 31 C 11.788889 11.129914 5.705714 13.093349 12.493653 32 H 2.763997 3.827943 4.316422 3.978445 4.790758 33 H 4.121787 4.472361 3.626669 5.449167 5.724479 34 H 2.942632 4.214229 4.642633 4.232644 5.214954 35 H 4.577634 3.786351 4.055876 5.598635 4.952878 36 H 3.417955 2.943286 5.331435 4.193490 3.797800 37 H 4.595754 4.579273 4.296020 5.552197 5.533401 38 H 3.969443 2.874391 4.901446 5.023351 4.187884 39 H 3.352740 1.083720 6.544955 3.872409 2.150564 40 H 2.153782 3.871281 8.644048 1.082569 3.411827 41 H 3.837792 2.167775 8.870285 3.398654 1.083160 42 H 3.323635 4.699960 7.061392 3.989000 5.211817 43 H 7.551020 8.276490 2.211950 8.896362 9.535879 44 H 5.402262 4.693558 8.106430 5.875273 5.211921 45 H 9.239807 9.497032 2.735936 10.604694 10.837904 46 H 7.305300 6.537664 2.666694 8.560535 7.901803 47 H 11.245050 11.130008 4.657203 12.608250 12.507591 48 H 9.738722 8.759009 4.631821 10.965087 10.087390 21 22 23 24 25 21 C 0.000000 22 C 6.811455 0.000000 23 C 4.763831 8.815012 0.000000 24 C 7.894078 2.538501 9.762660 0.000000 25 C 2.088158 7.684534 5.228561 8.128307 0.000000 26 C 8.980086 3.028771 11.066725 1.400548 9.295042 27 C 8.047118 3.765220 9.704338 1.400289 7.931162 28 C 10.048143 4.410189 12.167561 2.421230 10.159152 29 C 9.221484 4.947473 10.938266 2.420435 8.923939 30 C 10.157316 5.207355 12.109948 2.792413 9.990638 31 C 11.415331 6.621862 13.386680 4.230940 11.103715 32 H 4.775943 4.234026 4.824281 5.696454 5.927214 33 H 3.249917 3.800408 6.104907 4.647096 3.886483 34 H 2.646206 4.410908 5.194171 5.927449 4.133393 35 H 6.317098 4.857257 5.723658 4.842775 6.503508 36 H 5.993538 5.799999 4.322678 6.365261 6.457586 37 H 6.880158 4.686017 5.939102 5.334327 7.534551 38 H 3.771883 5.611255 5.075632 5.596452 3.255599 39 H 4.695310 7.212759 3.374477 7.350522 4.263910 40 H 4.572085 8.505792 2.162048 9.972969 5.820668 41 H 5.659545 9.383936 2.139944 9.782507 5.328581 42 H 1.081186 6.830499 4.884048 8.231079 3.149097 43 H 7.528488 1.079716 9.783713 2.942530 8.467961 44 H 3.131976 8.537505 5.763362 8.743856 1.080287 45 H 9.133769 2.734610 11.312907 2.160692 9.671292 46 H 7.397591 4.023478 8.789973 2.144554 7.166102 47 H 10.926202 5.077212 13.163930 3.406425 11.098855 48 H 9.545795 5.889419 11.089664 3.405707 9.021089 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143346 8.076548 7.522084 8.388422 33 H 5.755028 4.908978 6.846503 6.150348 7.016327 34 H 6.962528 6.385356 8.189899 7.704128 8.516586 35 H 6.162566 4.636094 7.099724 5.818017 6.952361 36 H 7.643254 6.328617 8.696052 7.561436 8.660592 37 H 6.466098 5.532118 7.557672 6.772073 7.691300 38 H 6.936972 5.226509 7.792165 6.311368 7.520270 39 H 8.741389 6.936266 9.624988 8.014169 9.302256 40 H 11.144676 10.212315 12.378202 11.543039 12.560923 41 H 11.163390 9.420734 12.093990 10.500056 11.792815 42 H 9.247434 8.547061 10.396168 9.777021 10.636707 43 H 2.923152 4.302702 4.254191 5.302111 5.282171 44 H 9.916551 8.402463 10.679040 9.284974 10.390012 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339901 3.341169 0.000000 34 H 9.893777 2.573870 1.783483 0.000000 35 H 8.200740 3.061796 4.238082 4.687726 0.000000 36 H 9.943485 2.509403 4.736679 4.532751 1.778523 37 H 9.003766 2.491899 4.900983 4.835084 1.775137 38 H 8.697796 4.037876 2.548370 3.499526 3.434279 39 H 10.458449 4.277052 4.511720 4.671519 3.439477 40 H 13.925407 4.518375 6.127530 4.698691 6.488566 41 H 12.943068 5.762694 6.580688 6.223664 5.501841 42 H 11.942027 4.683708 3.643019 2.539147 6.703812 43 H 6.625253 5.171888 4.617368 5.172912 5.919766 44 H 11.413898 6.866896 4.775139 5.184957 7.118378 45 H 4.588770 6.832750 5.972456 6.974402 6.619823 46 H 4.605526 5.574606 4.396594 5.879911 3.792270 47 H 2.671226 8.955806 7.747459 9.034546 8.115540 48 H 2.672554 8.056058 6.631161 8.241810 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946206 4.791465 0.000000 39 H 3.052556 4.605710 2.415219 0.000000 40 H 5.022580 6.229367 5.996743 4.954909 0.000000 41 H 4.444088 6.216209 4.751095 2.506494 4.295010 42 H 6.219109 6.998020 4.581566 5.354591 4.198477 43 H 6.846018 5.664843 6.588538 8.267703 9.343621 44 H 7.141375 8.294929 3.774558 4.628913 6.596072 45 H 7.947518 6.666735 7.464440 9.247014 11.185440 46 H 5.505006 4.936359 4.299009 5.911058 9.446105 47 H 9.679187 8.465198 8.829129 10.685895 13.288398 48 H 7.813016 7.194278 6.398708 7.991267 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138510 0.000000 43 H 10.425429 7.478802 0.000000 44 H 5.536346 4.164859 9.324066 0.000000 45 H 11.601800 9.278575 2.277352 10.372125 0.000000 46 H 8.396557 7.964869 4.766847 7.606836 4.292404 47 H 13.148111 11.227583 4.714399 11.628695 2.464816 48 H 10.444505 10.192785 6.321587 9.266634 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958122577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 494 441. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000089 -0.000002899 -0.000001557 2 9 -0.000000063 -0.000002266 -0.000001105 3 9 0.000000223 0.000001175 -0.000001361 4 8 0.000000255 0.000001406 0.000000649 5 7 -0.000000040 -0.000001034 0.000002407 6 7 0.000000119 -0.000000498 -0.000001164 7 7 -0.000000227 0.000000398 0.000003016 8 7 -0.000000195 -0.000001342 0.000003963 9 7 0.000000120 0.000002577 0.000001480 10 6 -0.000000022 0.000000046 -0.000000398 11 6 0.000000080 -0.000000531 -0.000001754 12 6 -0.000000231 -0.000001387 0.000001017 13 6 0.000000152 0.000000399 -0.000000405 14 6 0.000000241 0.000001059 -0.000002745 15 6 -0.000000154 -0.000000945 -0.000001480 16 6 -0.000000074 -0.000000827 -0.000001010 17 6 0.000000084 0.000001707 -0.000000321 18 6 0.000000187 -0.000001161 -0.000000753 19 6 0.000000187 -0.000000547 -0.000001135 20 6 0.000000167 0.000002076 -0.000000611 21 6 -0.000000580 -0.000001625 0.000002962 22 6 -0.000000168 -0.000002323 -0.000001107 23 6 -0.000000038 0.000000876 -0.000001212 24 6 -0.000000011 -0.000000311 -0.000000325 25 6 -0.000000251 0.000000090 0.000003945 26 6 -0.000000190 -0.000001174 -0.000000297 27 6 0.000000042 0.000001241 0.000000344 28 6 0.000000167 -0.000000314 0.000000140 29 6 -0.000000074 0.000002016 0.000000537 30 6 -0.000000047 0.000001126 0.000000727 31 6 0.000000082 0.000001975 0.000001133 32 1 0.000000093 -0.000001329 -0.000002241 33 1 -0.000000151 -0.000001248 0.000001402 34 1 -0.000000121 -0.000002427 0.000000504 35 1 0.000000173 0.000001871 -0.000002243 36 1 0.000000215 0.000001428 -0.000003008 37 1 0.000000268 0.000000646 -0.000003847 38 1 -0.000000130 0.000001434 0.000001371 39 1 0.000000104 0.000002680 -0.000000047 40 1 -0.000000014 -0.000001507 -0.000001621 41 1 0.000000191 0.000003220 -0.000000535 42 1 -0.000000174 -0.000003006 0.000002220 43 1 -0.000000138 -0.000003476 -0.000001029 44 1 -0.000000212 0.000000939 0.000004937 45 1 -0.000000062 -0.000002231 -0.000000837 46 1 0.000000049 0.000001814 0.000000235 47 1 -0.000000040 -0.000000923 0.000000048 48 1 0.000000116 0.000003132 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001447 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 0.000000070 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= -5.00D-12 DEPred=-2.33D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.04968046D-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= 2.99135053D-03 Quartic linear search produced a step of -0.38744. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 -0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89046 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 -0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 0.00000 2.06834 A52 2.12597 -0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 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-3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.159820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575284 2.611109 2 9 0 -3.549005 -0.892843 1.752686 3 9 0 -6.948408 -0.977039 -1.461312 4 8 0 -0.786728 0.285434 -1.240536 5 7 0 -2.176577 2.001765 0.771950 6 7 0 1.562168 -1.048754 0.241945 7 7 0 -1.970190 2.735669 -0.340505 8 7 0 -3.793261 3.475005 0.761686 9 7 0 8.674549 0.822526 -1.718246 10 6 0 -1.503634 -0.190085 -0.129151 11 6 0 -0.871355 -1.552356 0.278024 12 6 0 -1.367118 0.826953 1.029336 13 6 0 -2.977650 -0.400924 -0.488532 14 6 0 -0.777677 -2.496302 -0.923309 15 6 0 0.491061 -1.368088 0.895005 16 6 0 -3.933640 -0.747358 0.463662 17 6 0 -3.427265 -0.257152 -1.801616 18 6 0 2.658345 -0.942785 1.073576 19 6 0 -5.271759 -0.946261 0.173256 20 6 0 -4.761816 -0.448895 -2.146717 21 6 0 -3.273819 2.445875 1.406107 22 6 0 2.401165 -1.189165 2.394514 23 6 0 -5.660473 -0.789928 -1.148800 24 6 0 3.961482 -0.574989 0.488684 25 6 0 -2.963037 3.608051 -0.300693 26 6 0 5.147296 -0.667904 1.228106 27 6 0 4.015781 -0.122124 -0.835240 28 6 0 6.361370 -0.307432 0.665613 29 6 0 5.226190 0.239270 -1.407628 30 6 0 6.402990 0.149084 -0.656883 31 6 0 7.661394 0.522222 -1.245567 32 1 0 -1.530173 -1.985192 1.038819 33 1 0 -0.318857 1.128060 1.100280 34 1 0 -1.690833 0.404721 1.980777 35 1 0 -0.106661 -2.071758 -1.670557 36 1 0 -1.762962 -2.646156 -1.370754 37 1 0 -0.385889 -3.465408 -0.607127 38 1 0 -1.007180 1.226953 -1.351377 39 1 0 -2.700802 0.003026 -2.562541 40 1 0 -5.980656 -1.210183 0.947702 41 1 0 -5.109350 -0.338270 -3.166628 42 1 0 -3.641024 1.995447 2.317829 43 1 0 3.078623 -1.157043 3.234637 44 1 0 -3.084649 4.365031 -1.061752 45 1 0 5.127626 -1.037426 2.247903 46 1 0 3.095206 -0.057287 -1.403580 47 1 0 7.278743 -0.382220 1.238585 48 1 0 5.267633 0.592331 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542659 4.240034 6.293558 0.000000 5 N 4.969744 3.350248 6.052364 2.987905 0.000000 6 N 2.561670 5.332049 8.679639 3.081415 4.854358 7 N 5.886817 4.476629 6.310552 2.866058 1.348617 8 N 7.035498 4.485514 5.892145 4.818869 2.187283 9 N 9.349406 12.822057 15.728358 9.488543 11.195473 10 C 3.804284 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127203 6.347193 2.385509 3.818291 12 C 3.566920 2.870813 6.372481 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829037 14 C 3.956146 4.172804 6.377737 2.799780 5.006339 15 C 1.746747 4.157356 7.813504 2.987878 4.299691 16 C 5.211772 1.353031 3.584286 3.724782 3.277192 17 C 6.212561 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244588 9.935620 4.328068 5.669023 19 C 6.519908 2.337806 2.341775 4.861211 4.316184 20 C 7.362223 4.107718 2.351574 4.142671 4.605195 21 C 5.809644 3.367920 5.782823 4.225854 1.342880 22 C 1.716806 5.992018 10.115676 5.054769 5.811237 23 C 7.466645 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622739 11.090078 5.126015 6.663007 25 C 7.005426 4.981743 6.184922 4.081594 2.085482 26 C 4.705202 8.715012 12.394942 6.497361 7.808606 27 C 4.970297 8.032270 11.015275 4.836782 6.740865 28 C 6.079880 9.986990 13.495272 7.421604 8.845351 29 C 6.288641 9.395388 12.235323 6.015417 7.915675 30 C 6.759824 10.292417 13.422932 7.214658 8.892860 31 C 8.194243 11.690380 14.688113 8.451442 10.151113 32 H 2.793711 2.403855 6.051801 3.302107 4.047825 33 H 3.273682 3.865687 7.412432 2.531471 2.079010 34 H 3.199762 2.277828 6.434231 3.347908 2.061010 35 H 4.393187 4.995815 6.931933 2.490735 5.181118 36 H 4.824827 4.002491 5.448212 3.092605 5.134728 37 H 3.899064 4.710850 7.070238 3.825008 5.915944 38 H 5.158967 4.537579 6.337812 0.973316 2.544866 39 H 6.411983 4.488120 4.496153 2.343316 3.922831 40 H 6.935419 2.581013 2.606577 5.831135 4.981819 41 H 8.315992 5.190557 2.588100 4.773248 5.439607 42 H 5.661338 2.944499 5.835784 4.871664 2.129410 43 H 2.453881 6.796428 11.073648 6.086776 6.607572 44 H 7.963903 5.981800 6.604998 4.685672 3.126034 45 H 4.432967 8.691954 12.632993 6.992764 8.047763 46 H 4.894652 7.403088 10.085805 3.900443 6.063359 47 H 6.784592 10.851966 14.493277 8.464256 9.762387 48 H 7.113974 9.871683 12.354624 6.178104 8.226045 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902695 12.985838 0.000000 10 C 3.205334 2.970250 4.412354 10.351136 0.000000 11 C 2.485347 4.469583 5.834880 10.037402 1.556069 12 C 3.566367 2.425563 3.601387 10.410778 1.547609 13 C 4.643622 3.297742 4.153444 11.780610 1.531774 14 C 2.987990 5.397709 6.898512 10.049433 2.544865 15 C 1.294501 4.942171 6.467514 8.865514 2.532863 16 C 5.508530 4.078393 4.235195 12.891535 2.562597 17 C 5.449515 3.635229 4.542408 12.150167 2.549900 18 C 1.380016 6.078979 7.825431 6.863330 4.397179 19 C 6.835041 4.972013 4.698915 14.184706 3.855128 20 C 6.786628 4.604023 4.979347 13.503185 3.841003 21 C 6.079019 2.198654 1.320684 12.456337 3.526876 22 C 2.314560 6.480231 7.924110 7.766404 4.755471 23 C 7.359871 5.167336 5.032503 14.436659 4.321898 24 C 2.458056 6.843444 8.752886 5.388561 5.513380 25 C 6.515962 1.322263 1.354851 12.049980 4.072483 26 C 3.737741 8.043846 9.864827 4.831551 6.804802 27 C 2.835345 6.651585 8.744749 4.834893 5.564811 28 C 4.874566 8.926792 10.836632 3.508616 7.905929 29 C 4.219615 7.691465 9.824785 3.511104 6.863627 30 C 5.067175 8.769302 10.818393 2.596150 7.931472 31 C 6.471570 9.924006 11.998213 1.157623 9.260211 32 H 3.327837 4.937882 5.917105 10.937140 2.141790 33 H 3.002252 2.717934 4.206457 9.429676 2.157013 34 H 3.964611 3.301471 3.915742 11.013559 2.200143 35 H 2.736639 5.324765 7.090374 9.246016 2.805024 36 H 4.026037 5.483465 6.792498 11.004278 2.764256 37 H 3.218084 6.405813 7.851953 10.085262 3.493644 38 H 3.784054 2.055596 4.157045 9.697114 1.936054 39 H 5.210018 3.597023 4.929360 11.436040 2.718803 40 H 7.577489 5.771747 5.174001 15.033769 4.716347 41 H 7.525444 5.224021 5.630702 13.908312 4.716928 42 H 6.375709 3.225888 2.152638 13.013031 3.915699 43 H 3.356719 7.309264 8.648360 7.730726 5.766034 44 H 7.252696 2.101676 2.149233 12.298743 4.911053 45 H 4.091025 8.444826 10.107082 5.636525 7.095208 46 H 2.457837 5.881238 8.038435 5.657045 4.774006 47 H 5.840958 9.887240 11.734347 3.484613 8.890319 48 H 4.855245 7.832890 10.030403 3.488475 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171762 3.063572 1.393056 3.865565 4.488802 17 C 3.540499 3.665211 1.395353 3.578482 4.884590 18 C 3.669232 4.397531 5.873520 4.266991 2.215828 19 C 4.443184 4.373029 2.449141 4.878715 5.823139 20 C 4.715155 4.820693 2.436212 4.643487 6.139195 21 C 4.798985 2.529501 3.432439 6.006831 5.383480 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054975 5.078530 2.790128 5.177283 6.507901 24 C 4.935173 5.536399 7.009764 5.305166 3.583005 25 C 5.598200 3.471374 4.013399 6.513568 6.174337 26 C 6.157034 6.686681 8.308603 6.563301 4.720354 27 C 5.212390 5.775204 7.007568 5.349926 4.119444 28 C 7.349310 7.819760 9.410531 7.634252 5.969769 29 C 6.575058 7.053784 8.279950 6.615461 5.505194 30 C 7.528947 7.979813 9.398258 7.657090 6.297704 31 C 8.912519 9.315690 10.705819 8.968459 7.718096 32 H 1.095536 2.816884 2.633989 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898698 4.205175 3.013704 35 H 2.156734 4.157005 3.525825 1.090357 2.726634 36 H 2.170214 4.240237 2.700898 1.092451 3.442054 37 H 2.163085 4.697359 4.015264 1.092078 2.724737 38 H 3.224586 2.440768 2.697636 3.754803 3.745023 39 H 3.719529 3.919075 2.131040 3.554171 4.901282 40 H 5.164350 5.043939 3.425743 5.676775 6.473857 41 H 5.594661 5.741790 3.423487 5.334133 6.994426 42 H 4.941536 2.862908 3.749443 6.235346 5.514700 43 H 4.949763 5.344549 7.149276 5.826935 3.494838 44 H 6.458262 4.454275 4.801496 7.240109 7.034434 45 H 6.335088 6.866040 8.578386 6.859847 4.841219 46 H 4.560332 5.158807 6.151014 4.602029 3.712582 47 H 8.289511 8.732514 10.400812 8.605174 6.867504 48 H 7.044918 7.487025 8.529253 6.954240 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765462 0.000000 19 C 1.383640 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103889 2.426868 0.000000 21 C 3.394157 4.197545 6.839895 4.125321 4.818339 22 C 6.637254 7.242013 1.368108 7.991668 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897042 7.742097 1.474970 9.246084 9.113570 25 C 4.527239 4.172298 7.361974 5.128019 4.806477 26 C 9.113402 9.103353 2.508848 10.476016 10.470335 27 C 8.079068 7.506733 2.481873 9.378414 8.881045 28 C 10.306384 10.094905 3.779219 11.661055 11.474079 29 C 9.400938 8.676632 3.761310 10.682303 10.038929 30 C 10.435763 9.905017 4.267204 11.755368 11.279632 31 C 11.788898 11.129913 5.705714 13.093355 12.493650 32 H 2.763999 3.827943 4.316423 3.978447 4.790759 33 H 4.121787 4.472361 3.626685 5.449167 5.724480 34 H 2.942636 4.214233 4.642643 4.232648 5.214960 35 H 4.577629 3.786341 4.055873 5.598627 4.952866 36 H 3.417947 2.943278 5.331433 4.193479 3.797790 37 H 4.595750 4.579265 4.296016 5.552191 5.533392 38 H 3.969438 2.874386 4.901453 5.023346 4.187879 39 H 3.352740 1.083720 6.544950 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411826 41 H 3.837792 2.167775 8.870280 3.398654 1.083160 42 H 3.323634 4.699971 7.061404 3.989002 5.211829 43 H 7.551024 8.276485 2.211950 8.896367 9.535876 44 H 5.402240 4.693545 8.106450 5.875246 5.211902 45 H 9.239815 9.497030 2.735936 10.604700 10.837902 46 H 7.305304 6.537661 2.666694 8.560537 7.901798 47 H 11.245059 11.130007 4.657203 12.608258 12.507589 48 H 9.738728 8.759007 4.631821 10.965090 10.087386 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763831 8.815014 0.000000 24 C 7.894102 2.538501 9.762661 0.000000 25 C 2.088158 7.684535 5.228542 8.128339 0.000000 26 C 8.980116 3.028771 11.066727 1.400548 9.295081 27 C 8.047143 3.765218 9.704337 1.400289 7.931194 28 C 10.048179 4.410189 12.167563 2.421230 10.159199 29 C 9.221516 4.947471 10.938266 2.420435 8.923980 30 C 10.157352 5.207354 12.109949 2.792413 9.990685 31 C 11.415371 6.621861 13.386681 4.230940 11.103768 32 H 4.775936 4.234027 4.824283 5.696454 5.927205 33 H 3.249918 3.800407 6.104907 4.647120 3.886485 34 H 2.646205 4.410907 5.194177 5.927464 4.133392 35 H 6.317100 4.857259 5.723647 4.842771 6.503509 36 H 5.993532 5.800001 4.322666 6.365257 6.457578 37 H 6.880154 4.686022 5.939094 5.334319 7.534547 38 H 3.771888 5.611251 5.075626 5.596465 3.255601 39 H 4.695320 7.212751 3.374477 7.350517 4.263910 40 H 4.572075 8.505800 2.162048 9.972977 5.820643 41 H 5.659553 9.383931 2.139944 9.782501 5.328572 42 H 1.081186 6.830496 4.884056 8.231099 3.149098 43 H 7.528483 1.079716 9.783715 2.942530 8.467959 44 H 3.131976 8.537507 5.763336 8.743890 1.080287 45 H 9.133799 2.734613 11.312909 2.160692 9.671330 46 H 7.397610 4.023476 8.789971 2.144554 7.166126 47 H 10.926241 5.077214 13.163933 3.406425 11.098905 48 H 9.545826 5.889417 11.089663 3.405707 9.021130 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522085 8.388422 33 H 5.755055 4.909000 6.846533 6.150374 7.016356 34 H 6.962546 6.385370 8.189920 7.704146 8.516606 35 H 6.162558 4.636092 7.099716 5.818014 6.952355 36 H 7.643246 6.328615 8.696044 7.561434 8.660586 37 H 6.466084 5.532113 7.557657 6.772065 7.691288 38 H 6.936987 5.226523 7.792183 6.311385 7.520289 39 H 8.741384 6.936260 9.624984 8.014164 9.302252 40 H 11.144685 10.212321 12.378212 11.543045 12.560931 41 H 11.163384 9.420727 12.093984 10.500049 11.792808 42 H 9.247460 8.547082 10.396199 9.777048 10.636737 43 H 2.923155 4.302699 4.254192 5.302108 5.282169 44 H 9.916593 8.402498 10.679091 9.285019 10.390064 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339931 3.341168 0.000000 34 H 9.893799 2.573865 1.783483 0.000000 35 H 8.200734 3.061796 4.238089 4.687727 0.000000 36 H 9.943479 2.509403 4.736682 4.532748 1.778523 37 H 9.003753 2.491899 4.900988 4.835082 1.775137 38 H 8.697817 4.037875 2.548371 3.499528 3.434284 39 H 10.458446 4.277052 4.511721 4.671524 3.439466 40 H 13.925415 4.518378 6.127530 4.698695 6.488559 41 H 12.943061 5.762694 6.580688 6.223670 5.501828 42 H 11.942062 4.683700 3.643017 2.539145 6.703812 43 H 6.625251 5.171890 4.617363 5.172908 5.919769 44 H 11.413957 6.866887 4.775141 5.184956 7.118378 45 H 4.588771 6.832747 5.972482 6.974419 6.619813 46 H 4.605526 5.574609 4.396611 5.879923 3.792272 47 H 2.671226 8.955804 7.747490 9.034568 8.115531 48 H 2.672554 8.056060 6.631185 8.241827 6.046498 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791468 0.000000 39 H 3.052551 4.605702 2.415217 0.000000 40 H 5.022569 6.229361 5.996738 4.954909 0.000000 41 H 4.444077 6.216198 4.751091 2.506494 4.295010 42 H 6.219103 6.998014 4.581571 5.354603 4.198475 43 H 6.846022 5.664851 6.588531 8.267695 9.343630 44 H 7.141365 8.294924 3.774559 4.628909 6.596043 45 H 7.947508 6.666718 7.464454 9.247009 11.185450 46 H 5.505008 4.936360 4.299019 5.911052 9.446108 47 H 9.679177 8.465181 8.829148 10.685892 13.288408 48 H 7.813016 7.194274 6.398725 7.991262 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138525 0.000000 43 H 10.425424 7.478795 0.000000 44 H 5.536331 4.164859 9.324064 0.000000 45 H 11.601795 9.278600 2.277359 10.372166 0.000000 46 H 8.396549 7.964885 4.766843 7.606862 4.292403 47 H 13.148106 11.227617 4.714402 11.628751 2.464817 48 H 10.444497 10.192812 6.321583 9.266680 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956718238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2308 1082. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000092 -0.000002864 -0.000001572 2 9 -0.000000067 -0.000002265 -0.000001088 3 9 0.000000118 0.000001181 -0.000001373 4 8 0.000000092 0.000001317 0.000000481 5 7 -0.000000085 -0.000001007 0.000002370 6 7 -0.000000005 -0.000000233 -0.000000949 7 7 -0.000000576 -0.000000052 0.000003068 8 7 -0.000000505 -0.000001226 0.000003693 9 7 0.000000025 0.000002586 0.000001537 10 6 0.000000043 0.000000018 -0.000000145 11 6 0.000000058 -0.000000421 -0.000001673 12 6 -0.000000168 -0.000001277 0.000001048 13 6 0.000000056 0.000000334 -0.000000550 14 6 0.000000230 0.000001038 -0.000002777 15 6 0.000000119 -0.000001067 -0.000001573 16 6 0.000000030 -0.000000803 -0.000000944 17 6 0.000000126 0.000001756 -0.000000338 18 6 -0.000000021 -0.000000956 -0.000000863 19 6 0.000000024 -0.000000579 -0.000001265 20 6 0.000000146 0.000002100 -0.000000659 21 6 -0.000000094 -0.000001894 0.000002802 22 6 -0.000000035 -0.000002698 -0.000001137 23 6 0.000000130 0.000000873 -0.000001055 24 6 -0.000000006 -0.000000295 -0.000000333 25 6 0.000000088 0.000000476 0.000004226 26 6 -0.000000044 -0.000001091 -0.000000371 27 6 0.000000042 0.000001225 0.000000244 28 6 0.000000004 -0.000000303 0.000000083 29 6 0.000000070 0.000001956 0.000000670 30 6 0.000000011 0.000001170 0.000000662 31 6 -0.000000001 0.000001932 0.000001155 32 1 0.000000126 -0.000001334 -0.000002228 33 1 -0.000000164 -0.000001311 0.000001424 34 1 -0.000000121 -0.000002420 0.000000485 35 1 0.000000202 0.000001885 -0.000002271 36 1 0.000000247 0.000001412 -0.000002994 37 1 0.000000287 0.000000655 -0.000003869 38 1 -0.000000059 0.000001423 0.000001417 39 1 0.000000140 0.000002724 -0.000000022 40 1 0.000000021 -0.000001521 -0.000001583 41 1 0.000000192 0.000003244 -0.000000537 42 1 -0.000000273 -0.000002951 0.000002247 43 1 -0.000000088 -0.000003522 -0.000001018 44 1 -0.000000276 0.000000989 0.000004951 45 1 -0.000000060 -0.000002226 -0.000000784 46 1 0.000000089 0.000001792 0.000000227 47 1 -0.000000061 -0.000000902 0.000000084 48 1 0.000000083 0.000003130 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004951 RMS 0.000001450 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 0.000000050 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= 4.37D-11 DEPred=-3.16D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.34375402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 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0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02411 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.147186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575290 2.611110 2 9 0 -3.549015 -0.892829 1.752686 3 9 0 -6.948407 -0.977031 -1.461324 4 8 0 -0.786726 0.285426 -1.240533 5 7 0 -2.176572 2.001762 0.771953 6 7 0 1.562165 -1.048761 0.241944 7 7 0 -1.970186 2.735663 -0.340504 8 7 0 -3.793242 3.475017 0.761699 9 7 0 8.674539 0.822547 -1.718247 10 6 0 -1.503634 -0.190091 -0.129149 11 6 0 -0.871357 -1.552363 0.278026 12 6 0 -1.367117 0.826947 1.029338 13 6 0 -2.977650 -0.400926 -0.488534 14 6 0 -0.777682 -2.496309 -0.923307 15 6 0 0.491059 -1.368096 0.895005 16 6 0 -3.933644 -0.747350 0.463659 17 6 0 -3.427259 -0.257162 -1.801619 18 6 0 2.658343 -0.942791 1.073575 19 6 0 -5.271763 -0.946249 0.173249 20 6 0 -4.761810 -0.448901 -2.146725 21 6 0 -3.273805 2.445883 1.406117 22 6 0 2.401165 -1.189173 2.394513 23 6 0 -5.660471 -0.789923 -1.148808 24 6 0 3.961478 -0.574990 0.488683 25 6 0 -2.963022 3.608057 -0.300683 26 6 0 5.147292 -0.667893 1.228107 27 6 0 4.015776 -0.122134 -0.835244 28 6 0 6.361364 -0.307415 0.665614 29 6 0 5.226184 0.239266 -1.407632 30 6 0 6.402983 0.149093 -0.656885 31 6 0 7.661385 0.522238 -1.245569 32 1 0 -1.530175 -1.985198 1.038822 33 1 0 -0.318855 1.128051 1.100285 34 1 0 -1.690834 0.404715 1.980779 35 1 0 -0.106671 -2.071763 -1.670558 36 1 0 -1.762968 -2.646166 -1.370747 37 1 0 -0.385890 -3.465413 -0.607126 38 1 0 -1.007179 1.226945 -1.351378 39 1 0 -2.700792 0.003009 -2.562544 40 1 0 -5.980664 -1.210164 0.947695 41 1 0 -5.109339 -0.338281 -3.166637 42 1 0 -3.641009 1.995457 2.317841 43 1 0 3.078623 -1.157052 3.234635 44 1 0 -3.084632 4.365040 -1.061741 45 1 0 5.127623 -1.037408 2.247906 46 1 0 3.095202 -0.057305 -1.403586 47 1 0 7.278737 -0.382192 1.238588 48 1 0 5.267626 0.592321 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723044 4.678975 0.000000 4 O 4.542655 4.240034 6.293557 0.000000 5 N 4.969742 3.350238 6.052366 2.987906 0.000000 6 N 2.561670 5.332056 8.679637 3.081409 4.854354 7 N 5.886815 4.476617 6.310548 2.866058 1.348616 8 N 7.035495 4.485508 5.892167 4.818876 2.187283 9 N 9.349407 12.822058 15.728348 9.488532 11.195457 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347194 2.385508 3.818292 12 C 3.566918 2.870809 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172814 6.377736 2.799779 5.006340 15 C 1.746748 4.157367 7.813506 2.987874 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277189 17 C 6.212559 3.612753 3.610055 2.753477 3.645577 18 C 2.536694 6.244597 9.935619 4.328061 5.669018 19 C 6.519916 2.337805 2.341775 4.861211 4.316182 20 C 7.362223 4.107718 2.351574 4.142670 4.605202 21 C 5.809642 3.367915 5.782841 4.225860 1.342880 22 C 1.716806 5.992028 10.115679 5.054764 5.811234 23 C 7.466649 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622745 11.090074 5.126006 6.662999 25 C 7.005423 4.981736 6.184935 4.081600 2.085482 26 C 4.705203 8.715018 12.394940 6.497351 7.808593 27 C 4.970297 8.032274 11.015268 4.836774 6.740860 28 C 6.079881 9.986994 13.495268 7.421593 8.845336 29 C 6.288641 9.395391 12.235314 6.015408 7.915667 30 C 6.759824 10.292420 13.422924 7.214648 8.892847 31 C 8.194243 11.690382 14.688103 8.451431 10.151098 32 H 2.793711 2.403869 6.051806 3.302107 4.047826 33 H 3.273677 3.865685 7.412433 2.531471 2.079010 34 H 3.199763 2.277825 6.434234 3.347908 2.061010 35 H 4.393191 4.995820 6.931924 2.490730 5.181115 36 H 4.824826 4.002498 5.448210 3.092610 5.134732 37 H 3.899063 4.710867 7.070242 3.825006 5.915945 38 H 5.158967 4.537576 6.337806 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343314 3.922842 40 H 6.935429 2.581013 2.606578 5.831134 4.981814 41 H 8.315990 5.190557 2.588100 4.773246 5.439616 42 H 5.661336 2.944497 5.835808 4.871670 2.129410 43 H 2.453881 6.796438 11.073651 6.086771 6.607570 44 H 7.963900 5.981792 6.605009 4.685679 3.126034 45 H 4.432968 8.691961 12.632993 6.992754 8.047748 46 H 4.894653 7.403093 10.085797 3.900438 6.063360 47 H 6.784592 10.851970 14.493273 8.464244 9.762369 48 H 7.113974 9.871685 12.354613 6.178096 8.226039 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029588 2.255001 0.000000 9 N 7.611176 10.902677 12.985811 0.000000 10 C 3.205332 2.970249 4.412361 10.351129 0.000000 11 C 2.485347 4.469582 5.834887 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410768 1.547609 13 C 4.643620 3.297740 4.153458 11.780602 1.531774 14 C 2.987991 5.397708 6.898520 10.049438 2.544864 15 C 1.294501 4.942170 6.467515 8.865514 2.532862 16 C 5.508532 4.078385 4.235201 12.891531 2.562598 17 C 5.449508 3.635233 4.542434 12.150154 2.549900 18 C 1.380016 6.078974 7.825423 6.863330 4.397176 19 C 6.835043 4.972005 4.698925 14.184701 3.855129 20 C 6.786622 4.604025 4.979377 13.503171 3.841003 21 C 6.079017 2.198654 1.320684 12.456316 3.526883 22 C 2.314559 6.480228 7.924104 7.766404 4.755469 23 C 7.359869 5.167332 5.032524 14.436649 4.321898 24 C 2.458056 6.843436 8.752873 5.388561 5.513376 25 C 6.515959 1.322263 1.354851 12.049953 4.072489 26 C 3.737741 8.043832 9.864806 4.831551 6.804797 27 C 2.835345 6.651580 8.744741 4.834893 5.564807 28 C 4.874566 8.926776 10.836607 3.508616 7.905922 29 C 4.219614 7.691456 9.824771 3.511104 6.863623 30 C 5.067175 8.769288 10.818372 2.596150 7.931466 31 C 6.471570 9.923989 11.998188 1.157623 9.260205 32 H 3.327837 4.937881 5.917112 10.937141 2.141791 33 H 3.002248 2.717937 4.206454 9.429666 2.157013 34 H 3.964611 3.301471 3.915742 11.013552 2.200143 35 H 2.736643 5.324761 7.090378 9.246023 2.805020 36 H 4.026039 5.483468 6.792513 11.004284 2.764259 37 H 3.218082 6.405812 7.851962 10.085265 3.493644 38 H 3.784051 2.055597 4.157051 9.697102 1.936054 39 H 5.210007 3.597033 4.929390 11.436023 2.718802 40 H 7.577494 5.771736 5.174005 15.033766 4.716348 41 H 7.525436 5.224026 5.630736 13.908295 4.716928 42 H 6.375707 3.225888 2.152638 13.013011 3.915706 43 H 3.356719 7.309262 8.648353 7.730726 5.766032 44 H 7.252693 2.101676 2.149233 12.298713 4.911059 45 H 4.091026 8.444810 10.107058 5.636525 7.095203 46 H 2.457835 5.881239 8.038434 5.657044 4.774004 47 H 5.840959 9.887220 11.734317 3.484613 8.890312 48 H 4.855244 7.832883 10.030393 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488807 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397528 5.873518 4.266992 2.215828 19 C 4.443189 4.373028 2.449141 4.878718 5.823144 20 C 4.715153 4.820696 2.436212 4.643480 6.139192 21 C 4.798991 2.529501 3.432452 6.006838 5.383481 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177281 6.507902 24 C 4.935173 5.536394 7.009760 5.305168 3.583005 25 C 5.598205 3.471375 4.013409 6.513575 6.174338 26 C 6.157035 6.686672 8.308598 6.563307 4.720355 27 C 5.212389 5.775202 7.007563 5.349925 4.119444 28 C 7.349311 7.819750 9.410525 7.634258 5.969769 29 C 6.575057 7.053779 8.279944 6.615462 5.505194 30 C 7.528947 7.979805 9.398252 7.657093 6.297704 31 C 8.912520 9.315680 10.705812 8.968463 7.718096 32 H 1.095536 2.816884 2.633992 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176293 2.632271 34 H 2.720489 1.090097 2.898699 4.205175 3.013705 35 H 2.156734 4.157004 3.525819 1.090357 2.726636 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724734 38 H 3.224586 2.440771 2.697633 3.754801 3.745022 39 H 3.719522 3.919079 2.131040 3.554158 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594657 5.741794 3.423487 5.334124 6.994421 42 H 4.941543 2.862908 3.749459 6.235354 5.514702 43 H 4.949762 5.344547 7.149276 5.826935 3.494838 44 H 6.458267 4.454276 4.801504 7.240116 7.034434 45 H 6.335090 6.866030 8.578383 6.859854 4.841221 46 H 4.560330 5.158809 6.151010 4.602025 3.712581 47 H 8.289512 8.732501 10.400806 8.605182 6.867505 48 H 7.044917 7.487022 8.529246 6.954238 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394164 4.197567 6.839888 4.125331 4.818363 22 C 6.637259 7.242009 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527240 4.172319 7.361966 5.128022 4.806498 26 C 9.113402 9.103344 2.508848 10.476017 10.470327 27 C 8.079067 7.506723 2.481873 9.378412 8.881034 28 C 10.306383 10.094895 3.779219 11.661054 11.474069 29 C 9.400936 8.676620 3.761310 10.682300 10.038916 30 C 10.435761 9.905005 4.267204 11.755365 11.279620 31 C 11.788894 11.129901 5.705714 13.093351 12.493637 32 H 2.764008 3.827942 4.316423 3.978456 4.790759 33 H 4.121786 4.472363 3.626680 5.449166 5.724482 34 H 2.942636 4.214236 4.642642 4.232649 5.214963 35 H 4.577628 3.786325 4.055878 5.598624 4.952851 36 H 3.417951 2.943273 5.331434 4.193482 3.797784 37 H 4.595760 4.579260 4.296014 5.552201 5.533388 38 H 3.969434 2.874383 4.901449 5.023340 4.187874 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323645 4.699993 7.061398 3.989019 5.211855 43 H 7.551030 8.276482 2.211950 8.896374 9.535874 44 H 5.402240 4.693566 8.106442 5.875248 5.211923 45 H 9.239818 9.497023 2.735936 10.604704 10.837896 46 H 7.305303 6.537650 2.666694 8.560534 7.901787 47 H 11.245058 11.129997 4.657203 12.608257 12.507580 48 H 9.738724 8.758994 4.631821 10.965085 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763849 8.815015 0.000000 24 C 7.894092 2.538501 9.762657 0.000000 25 C 2.088158 7.684530 5.228555 8.128326 0.000000 26 C 8.980099 3.028771 11.066723 1.400548 9.295060 27 C 8.047136 3.765219 9.704330 1.400289 7.931185 28 C 10.048158 4.410189 12.167558 2.421230 10.159175 29 C 9.221505 4.947472 10.938258 2.420435 8.923967 30 C 10.157335 5.207354 12.109941 2.792413 9.990664 31 C 11.415351 6.621861 13.386672 4.230940 11.103743 32 H 4.775942 4.234027 4.824288 5.696454 5.927211 33 H 3.249914 3.800403 6.104908 4.647113 3.886484 34 H 2.646205 4.410908 5.194179 5.927462 4.133393 35 H 6.317103 4.857263 5.723638 4.842776 6.503511 36 H 5.993544 5.800001 4.322664 6.365260 6.457591 37 H 6.880161 4.686019 5.939097 5.334318 7.534554 38 H 3.771894 5.611250 5.075621 5.596458 3.255607 39 H 4.695343 7.212743 3.374477 7.350504 4.263936 40 H 4.572080 8.505808 2.162048 9.972980 5.820642 41 H 5.659579 9.383926 2.139944 9.782491 5.328598 42 H 1.081186 6.830491 4.884080 8.231089 3.149098 43 H 7.528476 1.079716 9.783717 2.942530 8.467952 44 H 3.131976 8.537501 5.763348 8.743876 1.080287 45 H 9.133779 2.734611 11.312908 2.160692 9.671307 46 H 7.397610 4.023477 8.789963 2.144554 7.166126 47 H 10.926217 5.077213 13.163928 3.406425 11.098876 48 H 9.545818 5.889418 11.089653 3.405707 9.021120 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755043 4.908998 6.846520 6.150369 7.016346 34 H 6.962541 6.385370 8.189913 7.704144 8.516601 35 H 6.162567 4.636095 7.099725 5.818017 6.952362 36 H 7.643252 6.328616 8.696050 7.561436 8.660591 37 H 6.466088 5.532108 7.557662 6.772062 7.691289 38 H 6.936978 5.226517 7.792172 6.311377 7.520278 39 H 8.741371 6.936246 9.624969 8.014149 9.302236 40 H 11.144689 10.212321 12.378214 11.543043 12.560931 41 H 11.163374 9.420714 12.093971 10.500033 11.792793 42 H 9.247443 8.547076 10.396179 9.777038 10.636721 43 H 2.923153 4.302700 4.254191 5.302109 5.282169 44 H 9.916571 8.402489 10.679065 9.285004 10.390041 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339921 3.341166 0.000000 34 H 9.893793 2.573864 1.783483 0.000000 35 H 8.200741 3.061796 4.238089 4.687726 0.000000 36 H 9.943485 2.509401 4.736684 4.532748 1.778523 37 H 9.003755 2.491901 4.900985 4.835082 1.775137 38 H 8.697805 4.037876 2.548376 3.499531 3.434278 39 H 10.458429 4.277048 4.511724 4.671527 3.439445 40 H 13.925413 4.518388 6.127529 4.698695 6.488559 41 H 12.943045 5.762694 6.580691 6.223674 5.501809 42 H 11.942043 4.683708 3.643013 2.539145 6.703816 43 H 6.625251 5.171889 4.617359 5.172909 5.919772 44 H 11.413930 6.866893 4.775141 5.184956 7.118380 45 H 4.588771 6.832749 5.972468 6.974412 6.619825 46 H 4.605526 5.574607 4.396615 5.879926 3.792269 47 H 2.671226 8.955806 7.747475 9.034559 8.115542 48 H 2.672554 8.056059 6.631183 8.241826 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791465 0.000000 39 H 3.052543 4.605690 2.415216 0.000000 40 H 5.022573 6.229375 5.996732 4.954909 0.000000 41 H 4.444070 6.216191 4.751087 2.506493 4.295010 42 H 6.219115 6.998024 4.581577 5.354626 4.198487 43 H 6.846021 5.664848 6.588530 8.267687 9.343639 44 H 7.141379 8.294931 3.774565 4.628937 6.596039 45 H 7.947515 6.666726 7.464444 9.246998 11.185456 46 H 5.505006 4.936350 4.299018 5.911038 9.446108 47 H 9.679185 8.465188 8.829135 10.685877 13.288411 48 H 7.813017 7.194268 6.398718 7.991246 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138553 0.000000 43 H 10.425421 7.478788 0.000000 44 H 5.536358 4.164859 9.324057 0.000000 45 H 11.601787 9.278581 2.277356 10.372142 0.000000 46 H 8.396535 7.964885 4.766845 7.606861 4.292403 47 H 13.148094 11.227593 4.714400 11.628720 2.464817 48 H 10.444480 10.192804 6.321585 9.266668 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956063981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2889 1273. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000022 -0.000003115 -0.000001705 2 9 0.000000015 -0.000002304 -0.000001128 3 9 0.000000172 0.000001154 -0.000001350 4 8 0.000000113 0.000001449 0.000000415 5 7 -0.000000278 -0.000001159 0.000002320 6 7 0.000000117 -0.000000210 -0.000001087 7 7 0.000000320 0.000000698 0.000003185 8 7 -0.000000001 -0.000001091 0.000004170 9 7 0.000000083 0.000002582 0.000001514 10 6 -0.000000031 0.000000018 -0.000000229 11 6 0.000000105 -0.000000446 -0.000001711 12 6 -0.000000145 -0.000001391 0.000000956 13 6 0.000000096 0.000000387 -0.000000476 14 6 0.000000192 0.000000956 -0.000002774 15 6 -0.000000069 -0.000000908 -0.000001277 16 6 -0.000000046 -0.000000873 -0.000000885 17 6 0.000000061 0.000001800 -0.000000416 18 6 0.000000038 -0.000001219 -0.000000810 19 6 0.000000095 -0.000000601 -0.000001198 20 6 0.000000132 0.000002105 -0.000000607 21 6 -0.000000585 -0.000001780 0.000002737 22 6 -0.000000104 -0.000002389 -0.000001025 23 6 0.000000081 0.000000915 -0.000001197 24 6 0.000000005 -0.000000289 -0.000000321 25 6 -0.000000685 -0.000000372 0.000003845 26 6 0.000000021 -0.000001083 -0.000000314 27 6 0.000000066 0.000001256 0.000000163 28 6 0.000000035 -0.000000306 0.000000024 29 6 0.000000140 0.000001991 0.000000735 30 6 0.000000070 0.000001225 0.000000588 31 6 -0.000000197 0.000001845 0.000001240 32 1 0.000000031 -0.000001299 -0.000002242 33 1 -0.000000142 -0.000001275 0.000001363 34 1 -0.000000139 -0.000002407 0.000000504 35 1 0.000000222 0.000001885 -0.000002239 36 1 0.000000250 0.000001427 -0.000002990 37 1 0.000000266 0.000000649 -0.000003858 38 1 -0.000000046 0.000001467 0.000001499 39 1 0.000000110 0.000002726 -0.000000007 40 1 0.000000018 -0.000001540 -0.000001594 41 1 0.000000183 0.000003250 -0.000000531 42 1 -0.000000245 -0.000002923 0.000002181 43 1 -0.000000099 -0.000003496 -0.000001039 44 1 -0.000000219 0.000000952 0.000004955 45 1 -0.000000068 -0.000002259 -0.000000805 46 1 0.000000046 0.000001813 0.000000232 47 1 -0.000000069 -0.000000948 0.000000068 48 1 0.000000065 0.000003129 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000070 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= -6.32D-11 DEPred=-9.15D-12 R= 6.91D+00 Trust test= 6.91D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.72272093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85798 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00001 -0.00001 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00000 -0.00000 -2.87869 D6 -0.79971 0.00000 0.00000 -0.00000 -0.00000 -0.79971 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02914 -0.00000 0.00000 -0.00002 -0.00002 3.02912 D9 0.01535 -0.00000 0.00000 -0.00001 -0.00001 0.01535 D10 -1.02244 -0.00000 0.00000 -0.00000 -0.00000 -1.02244 D11 1.05204 -0.00000 0.00000 -0.00000 -0.00000 1.05204 D12 3.12375 0.00000 0.00000 -0.00000 -0.00000 3.12375 D13 1.96213 -0.00000 0.00000 -0.00002 -0.00002 1.96211 D14 -2.24658 -0.00000 0.00000 -0.00002 -0.00002 -2.24660 D15 -0.17487 -0.00000 0.00000 -0.00002 -0.00002 -0.17489 D16 -0.02136 0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12524 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01891 D19 0.12768 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00419 0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D25 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 0.00000 0.00000 0.00001 0.00001 0.01694 D27 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00001 -0.00001 -0.00738 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90656 -0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24125 -0.00000 0.00000 -0.00001 -0.00001 1.24125 D32 -2.99130 -0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97251 -0.00000 0.00000 -0.00001 -0.00001 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18726 0.00000 0.00000 -0.00000 -0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 0.00000 0.00000 -0.00000 -0.00000 -0.89748 D39 1.29234 -0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78825 0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 -0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94359 0.00000 0.00000 0.00000 0.00000 -2.94358 D43 1.25901 0.00000 0.00000 0.00000 0.00000 1.25901 D44 -0.85049 0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03431 -0.00000 0.00000 -0.00001 -0.00001 -3.03431 D49 0.11120 0.00000 0.00000 -0.00001 -0.00001 0.11119 D50 1.19180 -0.00000 0.00000 -0.00001 -0.00001 1.19179 D51 -1.94588 -0.00000 0.00000 -0.00001 -0.00001 -1.94589 D52 -0.92687 -0.00000 0.00000 -0.00001 -0.00001 -0.92688 D53 2.21864 -0.00000 0.00000 -0.00001 -0.00001 2.21863 D54 1.11030 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03472 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 0.00000 0.00000 -0.00001 -0.00001 1.86289 D64 -1.27583 -0.00000 0.00000 -0.00001 -0.00001 -1.27584 D65 -2.26158 0.00000 0.00000 -0.00000 -0.00000 -2.26159 D66 0.88288 -0.00000 0.00000 -0.00001 -0.00001 0.88287 D67 -0.17225 0.00000 0.00000 -0.00000 -0.00000 -0.17225 D68 2.97222 -0.00000 0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 -0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 -0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 0.00001 0.00001 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00003 0.00003 -2.95247 D90 0.18953 0.00000 0.00000 0.00003 0.00003 0.18956 D91 0.19918 0.00000 0.00000 0.00003 0.00003 0.19921 D92 -2.94198 0.00000 0.00000 0.00003 0.00003 -2.94195 D93 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000021 0.000004 NO Predicted change in Energy=-1.973173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575265 2.611117 2 9 0 -3.549011 -0.892844 1.752683 3 9 0 -6.948399 -0.977040 -1.461330 4 8 0 -0.786722 0.285442 -1.240523 5 7 0 -2.176587 2.001767 0.771958 6 7 0 1.562171 -1.048754 0.241947 7 7 0 -1.970200 2.735669 -0.340498 8 7 0 -3.793283 3.474993 0.761682 9 7 0 8.674552 0.822511 -1.718258 10 6 0 -1.503633 -0.190081 -0.129143 11 6 0 -0.871353 -1.552350 0.278033 12 6 0 -1.367124 0.826957 1.029345 13 6 0 -2.977646 -0.400921 -0.488532 14 6 0 -0.777676 -2.496298 -0.923298 15 6 0 0.491064 -1.368081 0.895012 16 6 0 -3.933640 -0.747358 0.463657 17 6 0 -3.427255 -0.257149 -1.801617 18 6 0 2.658349 -0.942781 1.073577 19 6 0 -5.271758 -0.946262 0.173244 20 6 0 -4.761805 -0.448893 -2.146726 21 6 0 -3.273836 2.445869 1.406108 22 6 0 2.401170 -1.189149 2.394517 23 6 0 -5.660465 -0.789928 -1.148813 24 6 0 3.961485 -0.574991 0.488682 25 6 0 -2.963056 3.608042 -0.300694 26 6 0 5.147303 -0.667921 1.228097 27 6 0 4.015781 -0.122116 -0.835239 28 6 0 6.361376 -0.307452 0.665602 29 6 0 5.226191 0.239274 -1.407629 30 6 0 6.402993 0.149075 -0.656890 31 6 0 7.661397 0.522209 -1.245577 32 1 0 -1.530170 -1.985186 1.038830 33 1 0 -0.318865 1.128068 1.100293 34 1 0 -1.690841 0.404723 1.980785 35 1 0 -0.106667 -2.071753 -1.670550 36 1 0 -1.762963 -2.646158 -1.370738 37 1 0 -0.385883 -3.465402 -0.607116 38 1 0 -1.007179 1.226960 -1.351368 39 1 0 -2.700789 0.003031 -2.562540 40 1 0 -5.980658 -1.210186 0.947686 41 1 0 -5.109334 -0.338267 -3.166637 42 1 0 -3.641041 1.995440 2.317830 43 1 0 3.078628 -1.157020 3.234639 44 1 0 -3.084671 4.365020 -1.061755 45 1 0 5.127634 -1.037452 2.247891 46 1 0 3.095205 -0.057268 -1.403574 47 1 0 7.278752 -0.382250 1.238568 48 1 0 5.267631 0.592343 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542649 4.240033 6.293559 0.000000 5 N 4.969740 3.350244 6.052360 2.987905 0.000000 6 N 2.561670 5.332055 8.679638 3.081411 4.854369 7 N 5.886811 4.476623 6.310542 2.866057 1.348617 8 N 7.035496 4.485504 5.892126 4.818867 2.187283 9 N 9.349405 12.822065 15.728350 9.488539 11.195491 10 C 3.804281 2.866830 5.660346 1.405436 2.463543 11 C 2.836917 3.127203 6.347193 2.385509 3.818291 12 C 3.566916 2.870812 6.372480 2.404664 1.449709 13 C 4.982557 2.364633 4.128575 2.415934 2.829035 14 C 3.956149 4.172797 6.377731 2.799784 5.006339 15 C 1.746747 4.157361 7.813506 2.987872 4.299695 16 C 5.211779 1.353031 3.584286 3.724782 3.277189 17 C 6.212562 3.612753 3.610055 2.753480 3.645567 18 C 2.536693 6.244598 9.935620 4.328060 5.669034 19 C 6.519916 2.337806 2.341775 4.861212 4.316180 20 C 7.362226 4.107718 2.351574 4.142673 4.605192 21 C 5.809643 3.367913 5.782813 4.225854 1.342881 22 C 1.716806 5.992028 10.115681 5.054759 5.811239 23 C 7.466651 3.589918 1.338451 4.991814 4.860075 24 C 3.983416 7.622748 11.090076 5.126009 6.663022 25 C 7.005422 4.981734 6.184902 4.081591 2.085482 26 C 4.705202 8.715025 12.394942 6.497356 7.808627 27 C 4.970296 8.032275 11.015269 4.836775 6.740874 28 C 6.079880 9.987002 13.495270 7.421600 8.845373 29 C 6.288640 9.395394 12.235316 6.015411 7.915687 30 C 6.759823 10.292426 13.422926 7.214654 8.892878 31 C 8.194242 11.690389 14.688106 8.451437 10.151131 32 H 2.793712 2.403854 6.051807 3.302107 4.047822 33 H 3.273674 3.865688 7.412430 2.531468 2.079010 34 H 3.199761 2.277829 6.434233 3.347908 2.061010 35 H 4.393192 4.995807 6.931917 2.490736 5.181118 36 H 4.824828 4.002479 5.448203 3.092617 5.134728 37 H 3.899067 4.710847 7.070237 3.825010 5.915944 38 H 5.158961 4.537577 6.337807 0.973316 2.544868 39 H 6.411980 4.488120 4.496153 2.343318 3.922831 40 H 6.935430 2.581014 2.606577 5.831136 4.981815 41 H 8.315993 5.190556 2.588100 4.773249 5.439604 42 H 5.661339 2.944493 5.835778 4.871664 2.129410 43 H 2.453881 6.796439 11.073653 6.086764 6.607572 44 H 7.963898 5.981789 6.604973 4.685668 3.126034 45 H 4.432967 8.691968 12.632995 6.992759 8.047787 46 H 4.894651 7.403090 10.085797 3.900434 6.063361 47 H 6.784592 10.851980 14.493276 8.464252 9.762412 48 H 7.113973 9.871687 12.354614 6.178098 8.226054 6 7 8 9 10 6 N 0.000000 7 N 5.209487 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611176 10.902713 12.985864 0.000000 10 C 3.205337 2.970247 4.412350 10.351139 0.000000 11 C 2.485347 4.469582 5.834876 10.037402 1.556069 12 C 3.566379 2.425563 3.601387 10.410792 1.547609 13 C 4.643623 3.297736 4.153434 11.780608 1.531774 14 C 2.987987 5.397708 6.898505 10.049431 2.544865 15 C 1.294501 4.942173 6.467516 8.865514 2.532862 16 C 5.508533 4.078387 4.235182 12.891538 2.562597 17 C 5.449511 3.635222 4.542397 12.150158 2.549901 18 C 1.380016 6.078987 7.825444 6.863330 4.397180 19 C 6.835043 4.972005 4.698898 14.184706 3.855128 20 C 6.786624 4.604015 4.979333 13.503175 3.841004 21 C 6.079032 2.198655 1.320684 12.456360 3.526874 22 C 2.314560 6.480230 7.924116 7.766403 4.755469 23 C 7.359870 5.167327 5.032486 14.436653 4.321898 24 C 2.458056 6.843457 8.752904 5.388561 5.513382 25 C 6.515972 1.322263 1.354851 12.050003 4.072478 26 C 3.737740 8.043866 9.864855 4.831550 6.804806 27 C 2.835347 6.651593 8.744761 4.834892 5.564811 28 C 4.874565 8.926813 10.836662 3.508616 7.905932 29 C 4.219616 7.691476 9.824800 3.511104 6.863629 30 C 5.067175 8.769319 10.818417 2.596150 7.931474 31 C 6.471570 9.924024 11.998238 1.157623 9.260214 32 H 3.327837 4.937878 5.917098 10.937140 2.141790 33 H 3.002268 2.717935 4.206459 9.429695 2.157013 34 H 3.964623 3.301471 3.915742 11.013575 2.200144 35 H 2.736639 5.324764 7.090366 9.246017 2.805021 36 H 4.026036 5.483467 6.792489 11.004278 2.764259 37 H 3.218075 6.405812 7.851946 10.085252 3.493644 38 H 3.784057 2.055596 4.157044 9.697118 1.936053 39 H 5.210012 3.597019 4.929353 11.436028 2.718804 40 H 7.577493 5.771739 5.173984 15.033772 4.716347 41 H 7.525439 5.224013 5.630687 13.908297 4.716929 42 H 6.375721 3.225888 2.152638 13.013055 3.915697 43 H 3.356720 7.309261 8.648365 7.730724 5.766031 44 H 7.252705 2.101675 2.149233 12.298767 4.911047 45 H 4.091022 8.444848 10.107114 5.636525 7.095212 46 H 2.457840 5.881238 8.038437 5.657044 4.774005 47 H 5.840957 9.887264 11.734381 3.484613 8.890323 48 H 4.855247 7.832897 10.030414 3.488475 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171762 3.063572 1.393057 3.865559 4.488805 17 C 3.540499 3.665212 1.395353 3.578478 4.884588 18 C 3.669232 4.397541 5.873521 4.266989 2.215827 19 C 4.443184 4.373028 2.449141 4.878707 5.823143 20 C 4.715155 4.820692 2.436212 4.643482 6.139194 21 C 4.798983 2.529501 3.432434 6.006826 5.383484 22 C 3.914183 4.486471 6.153450 4.777196 2.434962 23 C 5.054976 5.078530 2.790128 5.177276 6.507902 24 C 4.935173 5.536412 7.009765 5.305164 3.583005 25 C 5.598196 3.471374 4.013388 6.513562 6.174338 26 C 6.157033 6.686698 8.308605 6.563295 4.720353 27 C 5.212391 5.775214 7.007565 5.349928 4.119445 28 C 7.349310 7.819777 9.410532 7.634247 5.969768 29 C 6.575060 7.053795 8.279948 6.615463 5.505195 30 C 7.528947 7.979828 9.398258 7.657088 6.297704 31 C 8.912519 9.315704 10.705818 8.968456 7.718095 32 H 1.095536 2.816881 2.633992 2.162736 2.118227 33 H 2.857621 1.092954 3.454170 4.176298 2.632278 34 H 2.720489 1.090097 2.898700 4.205174 3.013709 35 H 2.156734 4.157008 3.525815 1.090357 2.726636 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724734 38 H 3.224587 2.440770 2.697633 3.754805 3.745022 39 H 3.719530 3.919076 2.131040 3.554170 4.901279 40 H 5.164350 5.043938 3.425743 5.676767 6.473862 41 H 5.594662 5.741790 3.423487 5.334129 6.994424 42 H 4.941534 2.862908 3.749441 6.235341 5.514705 43 H 4.949763 5.344548 7.149276 5.826937 3.494838 44 H 6.458257 4.454274 4.801482 7.240102 7.034434 45 H 6.335085 6.866059 8.578389 6.859837 4.841217 46 H 4.560334 5.158811 6.151010 4.602036 3.712583 47 H 8.289509 8.732533 10.400814 8.605167 6.867503 48 H 7.044920 7.487033 8.529249 6.954244 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765458 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394150 4.197540 6.839908 4.125311 4.818332 22 C 6.637260 7.242010 1.368108 7.991675 8.513464 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897047 7.742092 1.474970 9.246087 9.113565 25 C 4.527226 4.172284 7.361984 5.128002 4.806459 26 C 9.113408 9.103349 2.508848 10.476021 10.470330 27 C 8.079069 7.506725 2.481873 9.378413 8.881036 28 C 10.306390 10.094900 3.779219 11.661059 11.474073 29 C 9.400939 8.676623 3.761310 10.682302 10.038919 30 C 10.435766 9.905009 4.267204 11.755369 11.279623 31 C 11.788900 11.129905 5.705713 13.093355 12.493640 32 H 2.764003 3.827948 4.316423 3.978452 4.790764 33 H 4.121787 4.472360 3.626698 5.449166 5.724478 34 H 2.942638 4.214236 4.642655 4.232650 5.214962 35 H 4.577618 3.786328 4.055875 5.598614 4.952851 36 H 3.417936 2.943279 5.331432 4.193468 3.797787 37 H 4.595748 4.579265 4.296009 5.552188 5.533391 38 H 3.969435 2.874382 4.901452 5.023342 4.187874 39 H 3.352741 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323629 4.699969 7.061418 3.988996 5.211826 43 H 7.551031 8.276483 2.211949 8.896375 9.535875 44 H 5.402225 4.693528 8.106459 5.875227 5.211880 45 H 9.239823 9.497027 2.735935 10.604708 10.837899 46 H 7.305302 6.537651 2.666694 8.560533 7.901787 47 H 11.245067 11.130003 4.657203 12.608264 12.507584 48 H 9.738727 8.758997 4.631820 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811461 0.000000 23 C 4.763822 8.815017 0.000000 24 C 7.894120 2.538500 9.762660 0.000000 25 C 2.088158 7.684538 5.228524 8.128355 0.000000 26 C 8.980142 3.028772 11.066727 1.400548 9.295105 27 C 8.047155 3.765217 9.704332 1.400289 7.931204 28 C 10.048206 4.410190 12.167562 2.421230 10.159225 29 C 9.221531 4.947469 10.938260 2.420434 8.923993 30 C 10.157374 5.207353 12.109945 2.792413 9.990706 31 C 11.415394 6.621860 13.386676 4.230939 11.103791 32 H 4.775930 4.234028 4.824289 5.696454 5.927198 33 H 3.249919 3.800408 6.104906 4.647137 3.886487 34 H 2.646206 4.410913 5.194179 5.927478 4.133393 35 H 6.317096 4.857263 5.723633 4.842772 6.503502 36 H 5.993525 5.800002 4.322658 6.365256 6.457572 37 H 6.880150 4.686021 5.939092 5.334310 7.534542 38 H 3.771889 5.611246 5.075622 5.596466 3.255599 39 H 4.695317 7.212745 3.374476 7.350508 4.263899 40 H 4.572065 8.505810 2.162048 9.972982 5.820627 41 H 5.659546 9.383928 2.139944 9.782493 5.328555 42 H 1.081186 6.830505 4.884051 8.231118 3.149098 43 H 7.528488 1.079716 9.783719 2.942529 8.467959 44 H 3.131976 8.537509 5.763314 8.743905 1.080287 45 H 9.133829 2.734615 11.312911 2.160692 9.671358 46 H 7.397614 4.023473 8.789963 2.144554 7.166126 47 H 10.926273 5.077215 13.163933 3.406425 11.098936 48 H 9.545836 5.889415 11.089655 3.405707 9.021139 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143349 8.076546 7.522087 8.388422 33 H 5.755076 4.909013 6.846554 6.150388 7.016374 34 H 6.962565 6.385381 8.189939 7.704158 8.516621 35 H 6.162556 4.636098 7.099714 5.818019 6.952356 36 H 7.643241 6.328620 8.696040 7.561438 8.660586 37 H 6.466070 5.532111 7.557643 6.772062 7.691279 38 H 6.936992 5.226522 7.792188 6.311385 7.520292 39 H 8.741376 6.936249 9.624975 8.014152 9.302241 40 H 11.144694 10.212322 12.378219 11.543046 12.560935 41 H 11.163376 9.420715 12.093974 10.500035 11.792795 42 H 9.247486 8.547094 10.396226 9.777063 10.636760 43 H 2.923157 4.302696 4.254193 5.302105 5.282167 44 H 9.916618 8.402507 10.679118 9.285032 10.390086 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797471 0.000000 33 H 8.339949 3.341165 0.000000 34 H 9.893815 2.573860 1.783483 0.000000 35 H 8.200735 3.061796 4.238096 4.687728 0.000000 36 H 9.943479 2.509401 4.736686 4.532746 1.778523 37 H 9.003743 2.491901 4.900990 4.835081 1.775137 38 H 8.697820 4.037876 2.548372 3.499530 3.434284 39 H 10.458434 4.277057 4.511720 4.671526 3.439454 40 H 13.925418 4.518382 6.127530 4.698698 6.488547 41 H 12.943047 5.762700 6.580686 6.223672 5.501812 42 H 11.942085 4.683695 3.643018 2.539146 6.703808 43 H 6.625249 5.171891 4.617360 5.172912 5.919774 44 H 11.413981 6.866880 4.775143 5.184956 7.118370 45 H 4.588771 6.832743 5.972505 6.974440 6.619808 46 H 4.605526 5.574611 4.396618 5.879928 3.792282 47 H 2.671225 8.955803 7.747514 9.034589 8.115528 48 H 2.672553 8.056062 6.631196 8.241836 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791469 0.000000 39 H 3.052558 4.605703 2.415213 0.000000 40 H 5.022555 6.229359 5.996734 4.954909 0.000000 41 H 4.444077 6.216198 4.751085 2.506493 4.295010 42 H 6.219095 6.998010 4.581572 5.354603 4.198469 43 H 6.846023 5.664852 6.588523 8.267688 9.343642 44 H 7.141358 8.294917 3.774555 4.628895 6.596024 45 H 7.947498 6.666699 7.464460 9.247002 11.185460 46 H 5.505018 4.936364 4.299014 5.911039 9.446107 47 H 9.679171 8.465164 8.829155 10.685883 13.288418 48 H 7.813023 7.194274 6.398724 7.991249 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138522 0.000000 43 H 10.425422 7.478803 0.000000 44 H 5.536307 4.164860 9.324064 0.000000 45 H 11.601789 9.278631 2.277366 10.372194 0.000000 46 H 8.396536 7.964889 4.766838 7.606861 4.292403 47 H 13.148097 11.227649 4.714404 11.628783 2.464818 48 H 10.444482 10.192823 6.321579 9.266688 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890466 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959026939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. 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 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3180 2930. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000173 -0.000002700 -0.000001549 2 9 -0.000000102 -0.000002264 -0.000000969 3 9 0.000000096 0.000001158 -0.000001403 4 8 -0.000000080 0.000001199 0.000000394 5 7 -0.000000141 -0.000000990 0.000002430 6 7 -0.000000103 -0.000000177 -0.000000820 7 7 -0.000000803 -0.000000356 0.000002982 8 7 -0.000000631 -0.000001305 0.000003516 9 7 -0.000000059 0.000002513 0.000001573 10 6 0.000000108 -0.000000015 -0.000000115 11 6 0.000000059 -0.000000376 -0.000001668 12 6 -0.000000020 -0.000001195 0.000001038 13 6 -0.000000019 0.000000266 -0.000000595 14 6 0.000000194 0.000001007 -0.000002786 15 6 0.000000283 -0.000001145 -0.000001670 16 6 0.000000153 -0.000000760 -0.000001066 17 6 0.000000139 0.000001809 -0.000000314 18 6 -0.000000081 -0.000000870 -0.000000822 19 6 -0.000000100 -0.000000593 -0.000001338 20 6 0.000000187 0.000002103 -0.000000686 21 6 0.000000132 -0.000001889 0.000002687 22 6 0.000000034 -0.000002876 -0.000001153 23 6 0.000000174 0.000000889 -0.000000922 24 6 0.000000018 -0.000000302 -0.000000286 25 6 0.000000261 0.000000770 0.000004533 26 6 0.000000010 -0.000001034 -0.000000405 27 6 0.000000012 0.000001227 0.000000147 28 6 -0.000000141 -0.000000374 0.000000200 29 6 -0.000000006 0.000001919 0.000000675 30 6 0.000000019 0.000001157 0.000000652 31 6 0.000000207 0.000002073 0.000001052 32 1 0.000000121 -0.000001328 -0.000002236 33 1 -0.000000145 -0.000001320 0.000001457 34 1 -0.000000164 -0.000002399 0.000000487 35 1 0.000000241 0.000001889 -0.000002279 36 1 0.000000263 0.000001412 -0.000002996 37 1 0.000000291 0.000000652 -0.000003891 38 1 -0.000000008 0.000001444 0.000001465 39 1 0.000000160 0.000002719 -0.000000012 40 1 0.000000049 -0.000001523 -0.000001553 41 1 0.000000188 0.000003236 -0.000000553 42 1 -0.000000315 -0.000002930 0.000002244 43 1 -0.000000078 -0.000003527 -0.000001036 44 1 -0.000000314 0.000001003 0.000004964 45 1 -0.000000053 -0.000002231 -0.000000752 46 1 0.000000098 0.000001800 0.000000222 47 1 -0.000000036 -0.000000916 0.000000112 48 1 0.000000076 0.000003150 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000083 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= 2.32D-11 DEPred=-1.97D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.43894105D-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= 2.99135052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000019 0.000004 NO Predicted change in Energy=-2.421956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575284 2.611111 2 9 0 -3.549019 -0.892826 1.752686 3 9 0 -6.948404 -0.977034 -1.461330 4 8 0 -0.786725 0.285427 -1.240531 5 7 0 -2.176574 2.001763 0.771955 6 7 0 1.562166 -1.048761 0.241945 7 7 0 -1.970189 2.735663 -0.340502 8 7 0 -3.793245 3.475017 0.761702 9 7 0 8.674540 0.822544 -1.718249 10 6 0 -1.503634 -0.190090 -0.129147 11 6 0 -0.871357 -1.552362 0.278028 12 6 0 -1.367118 0.826948 1.029340 13 6 0 -2.977649 -0.400926 -0.488534 14 6 0 -0.777682 -2.496308 -0.923305 15 6 0 0.491059 -1.368094 0.895007 16 6 0 -3.933645 -0.747349 0.463658 17 6 0 -3.427256 -0.257164 -1.801621 18 6 0 2.658344 -0.942789 1.073575 19 6 0 -5.271764 -0.946249 0.173246 20 6 0 -4.761806 -0.448905 -2.146728 21 6 0 -3.273807 2.445883 1.406119 22 6 0 2.401165 -1.189169 2.394513 23 6 0 -5.660470 -0.789925 -1.148813 24 6 0 3.961479 -0.574990 0.488682 25 6 0 -2.963023 3.608059 -0.300680 26 6 0 5.147293 -0.667897 1.228104 27 6 0 4.015776 -0.122131 -0.835244 28 6 0 6.361365 -0.307420 0.665611 29 6 0 5.226184 0.239268 -1.407632 30 6 0 6.402984 0.149092 -0.656886 31 6 0 7.661386 0.522236 -1.245571 32 1 0 -1.530175 -1.985197 1.038824 33 1 0 -0.318857 1.128052 1.100287 34 1 0 -1.690835 0.404715 1.980780 35 1 0 -0.106673 -2.071762 -1.670557 36 1 0 -1.762969 -2.646168 -1.370743 37 1 0 -0.385887 -3.465412 -0.607124 38 1 0 -1.007179 1.226945 -1.351377 39 1 0 -2.700788 0.003005 -2.562544 40 1 0 -5.980666 -1.210163 0.947691 41 1 0 -5.109335 -0.338286 -3.166641 42 1 0 -3.641011 1.995457 2.317843 43 1 0 3.078624 -1.157047 3.234635 44 1 0 -3.084633 4.365042 -1.061737 45 1 0 5.127624 -1.037414 2.247903 46 1 0 3.095201 -0.057300 -1.403585 47 1 0 7.278738 -0.382200 1.238584 48 1 0 5.267625 0.592325 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723046 4.678975 0.000000 4 O 4.542652 4.240035 6.293556 0.000000 5 N 4.969739 3.350236 6.052368 2.987907 0.000000 6 N 2.561670 5.332060 8.679637 3.081408 4.854357 7 N 5.886812 4.476614 6.310547 2.866060 1.348616 8 N 7.035492 4.485505 5.892170 4.818878 2.187284 9 N 9.349406 12.822062 15.728346 9.488532 11.195461 10 C 3.804281 2.866833 5.660346 1.405436 2.463545 11 C 2.836917 3.127215 6.347194 2.385508 3.818292 12 C 3.566916 2.870809 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829040 14 C 3.956148 4.172815 6.377733 2.799779 5.006341 15 C 1.746748 4.157370 7.813506 2.987873 4.299691 16 C 5.211781 1.353032 3.584286 3.724781 3.277188 17 C 6.212558 3.612753 3.610055 2.753476 3.645579 18 C 2.536693 6.244601 9.935619 4.328060 5.669020 19 C 6.519918 2.337805 2.341775 4.861210 4.316182 20 C 7.362223 4.107718 2.351574 4.142669 4.605205 21 C 5.809639 3.367911 5.782844 4.225861 1.342880 22 C 1.716806 5.992032 10.115680 5.054762 5.811234 23 C 7.466650 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622749 11.090074 5.126005 6.663001 25 C 7.005421 4.981734 6.184937 4.081603 2.085483 26 C 4.705203 8.715023 12.394940 6.497350 7.808597 27 C 4.970297 8.032277 11.015267 4.836773 6.740861 28 C 6.079881 9.986999 13.495267 7.421593 8.845340 29 C 6.288640 9.395394 12.235312 6.015407 7.915669 30 C 6.759824 10.292424 13.422923 7.214648 8.892851 31 C 8.194243 11.690386 14.688102 8.451431 10.151102 32 H 2.793711 2.403873 6.051808 3.302107 4.047826 33 H 3.273673 3.865685 7.412433 2.531471 2.079010 34 H 3.199760 2.277825 6.434236 3.347908 2.061010 35 H 4.393193 4.995821 6.931918 2.490729 5.181115 36 H 4.824827 4.002498 5.448207 3.092613 5.134733 37 H 3.899065 4.710870 7.070242 3.825005 5.915946 38 H 5.158965 4.537575 6.337805 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343314 3.922846 40 H 6.935432 2.581013 2.606578 5.831134 4.981813 41 H 8.315989 5.190557 2.588100 4.773245 5.439619 42 H 5.661334 2.944494 5.835812 4.871671 2.129409 43 H 2.453881 6.796443 11.073653 6.086769 6.607569 44 H 7.963897 5.981790 6.605011 4.685681 3.126034 45 H 4.432968 8.691966 12.632993 6.992754 8.047753 46 H 4.894652 7.403095 10.085795 3.900436 6.063359 47 H 6.784592 10.851975 14.493273 8.464244 9.762374 48 H 7.113974 9.871688 12.354611 6.178096 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902681 12.985816 0.000000 10 C 3.205332 2.970249 4.412362 10.351130 0.000000 11 C 2.485347 4.469583 5.834887 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410771 1.547609 13 C 4.643620 3.297739 4.153459 11.780602 1.531774 14 C 2.987990 5.397709 6.898521 10.049438 2.544864 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508534 4.078383 4.235200 12.891532 2.562598 17 C 5.449506 3.635234 4.542438 12.150152 2.549900 18 C 1.380016 6.078975 7.825425 6.863330 4.397176 19 C 6.835044 4.972003 4.698925 14.184702 3.855129 20 C 6.786620 4.604026 4.979381 13.503169 3.841003 21 C 6.079019 2.198654 1.320684 12.456320 3.526884 22 C 2.314559 6.480228 7.924104 7.766404 4.755468 23 C 7.359869 5.167331 5.032527 14.436648 4.321898 24 C 2.458056 6.843439 8.752876 5.388561 5.513376 25 C 6.515961 1.322263 1.354851 12.049957 4.072491 26 C 3.737741 8.043837 9.864811 4.831550 6.804798 27 C 2.835345 6.651581 8.744742 4.834892 5.564808 28 C 4.874566 8.926781 10.836613 3.508616 7.905923 29 C 4.219615 7.691459 9.824774 3.511104 6.863623 30 C 5.067176 8.769292 10.818376 2.596150 7.931467 31 C 6.471570 9.923994 11.998193 1.157623 9.260206 32 H 3.327837 4.937881 5.917113 10.937141 2.141791 33 H 3.002251 2.717937 4.206454 9.429669 2.157013 34 H 3.964613 3.301471 3.915742 11.013555 2.200144 35 H 2.736644 5.324761 7.090377 9.246025 2.805019 36 H 4.026039 5.483470 6.792514 11.004285 2.764260 37 H 3.218079 6.405812 7.851963 10.085261 3.493644 38 H 3.784051 2.055599 4.157053 9.697104 1.936053 39 H 5.210004 3.597036 4.929395 11.436020 2.718802 40 H 7.577495 5.771733 5.174004 15.033768 4.716348 41 H 7.525433 5.224028 5.630742 13.908291 4.716928 42 H 6.375709 3.225888 2.152638 13.013015 3.915706 43 H 3.356719 7.309262 8.648352 7.730725 5.766032 44 H 7.252695 2.101676 2.149233 12.298717 4.911060 45 H 4.091026 8.444815 10.107064 5.636525 7.095204 46 H 2.457836 5.881239 8.038434 5.657044 4.774004 47 H 5.840958 9.887226 11.734324 3.484613 8.890313 48 H 4.855245 7.832885 10.030394 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865570 4.488808 17 C 3.540494 3.665216 1.395353 3.578471 4.884584 18 C 3.669232 4.397530 5.873518 4.266992 2.215828 19 C 4.443189 4.373029 2.449141 4.878717 5.823146 20 C 4.715152 4.820697 2.436212 4.643477 6.139191 21 C 4.798991 2.529501 3.432454 6.006839 5.383482 22 C 3.914182 4.486467 6.153449 4.777195 2.434962 23 C 5.054976 5.078533 2.790128 5.177279 6.507902 24 C 4.935173 5.536396 7.009761 5.305168 3.583005 25 C 5.598206 3.471376 4.013411 6.513577 6.174339 26 C 6.157035 6.686675 8.308599 6.563305 4.720354 27 C 5.212390 5.775203 7.007563 5.349926 4.119444 28 C 7.349311 7.819753 9.410525 7.634257 5.969769 29 C 6.575058 7.053781 8.279944 6.615463 5.505194 30 C 7.528947 7.979808 9.398252 7.657093 6.297704 31 C 8.912520 9.315683 10.705812 8.968463 7.718096 32 H 1.095536 2.816884 2.633993 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176294 2.632272 34 H 2.720489 1.090097 2.898700 4.205175 3.013706 35 H 2.156734 4.157004 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724734 38 H 3.224586 2.440772 2.697631 3.754801 3.745022 39 H 3.719521 3.919080 2.131040 3.554154 4.901272 40 H 5.164357 5.043938 3.425743 5.676781 6.473866 41 H 5.594656 5.741795 3.423487 5.334120 6.994419 42 H 4.941543 2.862908 3.749460 6.235355 5.514703 43 H 4.949763 5.344547 7.149276 5.826935 3.494838 44 H 6.458268 4.454276 4.801506 7.240118 7.034435 45 H 6.335089 6.866034 8.578383 6.859852 4.841220 46 H 4.560331 5.158809 6.151009 4.602027 3.712581 47 H 8.289512 8.732506 10.400806 8.605180 6.867504 48 H 7.044917 7.487023 8.529246 6.954240 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765453 0.000000 19 C 1.383641 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394164 4.197571 6.839890 4.125332 4.818367 22 C 6.637261 7.242007 1.368108 7.991676 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742087 1.474970 9.246086 9.113560 25 C 4.527240 4.172324 7.361968 5.128022 4.806503 26 C 9.113404 9.103342 2.508848 10.476018 10.470325 27 C 8.079068 7.506720 2.481873 9.378413 8.881032 28 C 10.306385 10.094893 3.779219 11.661056 11.474067 29 C 9.400937 8.676618 3.761310 10.682300 10.038914 30 C 10.435762 9.905003 4.267204 11.755366 11.279618 31 C 11.788896 11.129899 5.705714 13.093352 12.493635 32 H 2.764011 3.827942 4.316423 3.978458 4.790760 33 H 4.121786 4.472364 3.626682 5.449167 5.724482 34 H 2.942637 4.214238 4.642644 4.232651 5.214965 35 H 4.577626 3.786319 4.055880 5.598621 4.952844 36 H 3.417949 2.943272 5.331435 4.193480 3.797782 37 H 4.595762 4.579258 4.296012 5.552202 5.533386 38 H 3.969432 2.874382 4.901449 5.023338 4.187873 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323646 4.699997 7.061399 3.989021 5.211860 43 H 7.551032 8.276481 2.211950 8.896376 9.535873 44 H 5.402240 4.693571 8.106443 5.875248 5.211928 45 H 9.239820 9.497021 2.735936 10.604706 10.837895 46 H 7.305303 6.537648 2.666694 8.560534 7.901784 47 H 11.245061 11.129996 4.657203 12.608259 12.507578 48 H 9.738725 8.758992 4.631821 10.965084 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763852 8.815016 0.000000 24 C 7.894094 2.538501 9.762657 0.000000 25 C 2.088158 7.684529 5.228558 8.128328 0.000000 26 C 8.980103 3.028771 11.066724 1.400548 9.295064 27 C 8.047138 3.765219 9.704329 1.400289 7.931186 28 C 10.048163 4.410189 12.167558 2.421230 10.159179 29 C 9.221507 4.947471 10.938256 2.420435 8.923968 30 C 10.157339 5.207354 12.109941 2.792413 9.990667 31 C 11.415355 6.621861 13.386671 4.230940 11.103747 32 H 4.775942 4.234027 4.824289 5.696455 5.927212 33 H 3.249914 3.800403 6.104909 4.647116 3.886484 34 H 2.646205 4.410908 5.194181 5.927464 4.133393 35 H 6.317103 4.857265 5.723633 4.842778 6.503512 36 H 5.993545 5.800001 4.322662 6.365260 6.457594 37 H 6.880162 4.686018 5.939097 5.334315 7.534556 38 H 3.771895 5.611249 5.075619 5.596459 3.255610 39 H 4.695348 7.212741 3.374477 7.350500 4.263943 40 H 4.572079 8.505812 2.162048 9.972982 5.820641 41 H 5.659584 9.383925 2.139944 9.782488 5.328605 42 H 1.081186 6.830492 4.884083 8.231092 3.149098 43 H 7.528476 1.079716 9.783718 2.942530 8.467951 44 H 3.131976 8.537501 5.763350 8.743879 1.080287 45 H 9.133784 2.734612 11.312908 2.160692 9.671312 46 H 7.397610 4.023476 8.789962 2.144554 7.166125 47 H 10.926222 5.077213 13.163928 3.406425 11.098882 48 H 9.545819 5.889417 11.089651 3.405707 9.021121 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522086 8.388422 33 H 5.755047 4.909000 6.846524 6.150372 7.016350 34 H 6.962544 6.385372 8.189917 7.704146 8.516604 35 H 6.162568 4.636097 7.099726 5.818020 6.952363 36 H 7.643251 6.328619 8.696050 7.561438 8.660592 37 H 6.466084 5.532107 7.557657 6.772061 7.691286 38 H 6.936980 5.226517 7.792174 6.311378 7.520280 39 H 8.741368 6.936242 9.624966 8.014145 9.302233 40 H 11.144692 10.212322 12.378217 11.543044 12.560932 41 H 11.163371 9.420710 12.093968 10.500029 11.792790 42 H 9.247447 8.547077 10.396184 9.777040 10.636725 43 H 2.923154 4.302699 4.254191 5.302108 5.282169 44 H 9.916576 8.402490 10.679069 9.285006 10.390044 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339924 3.341166 0.000000 34 H 9.893796 2.573863 1.783483 0.000000 35 H 8.200743 3.061796 4.238090 4.687726 0.000000 36 H 9.943486 2.509400 4.736685 4.532748 1.778523 37 H 9.003752 2.491902 4.900985 4.835082 1.775137 38 H 8.697806 4.037876 2.548376 3.499531 3.434277 39 H 10.458426 4.277048 4.511724 4.671528 3.439438 40 H 13.925415 4.518391 6.127529 4.698697 6.488556 41 H 12.943041 5.762694 6.580691 6.223676 5.501802 42 H 11.942046 4.683708 3.643013 2.539145 6.703816 43 H 6.625250 5.171890 4.617358 5.172909 5.919775 44 H 11.413934 6.866894 4.775141 5.184957 7.118381 45 H 4.588771 6.832748 5.972472 6.974416 6.619824 46 H 4.605526 5.574608 4.396615 5.879926 3.792273 47 H 2.671226 8.955806 7.747480 9.034564 8.115542 48 H 2.672554 8.056060 6.631185 8.241827 6.046502 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791464 0.000000 39 H 3.052542 4.605687 2.415215 0.000000 40 H 5.022571 6.229377 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506493 4.295010 42 H 6.219115 6.998025 4.581578 5.354630 4.198488 43 H 6.846021 5.664848 6.588529 8.267685 9.343643 44 H 7.141383 8.294933 3.774567 4.628944 6.596037 45 H 7.947513 6.666720 7.464446 9.246995 11.185459 46 H 5.505010 4.936351 4.299016 5.911034 9.446108 47 H 9.679184 8.465183 8.829138 10.685874 13.288414 48 H 7.813020 7.194268 6.398718 7.991243 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138559 0.000000 43 H 10.425419 7.478788 0.000000 44 H 5.536364 4.164860 9.324056 0.000000 45 H 11.601784 9.278586 2.277357 10.372147 0.000000 46 H 8.396531 7.964885 4.766844 7.606860 4.292403 47 H 13.148091 11.227599 4.714400 11.628725 2.464817 48 H 10.444476 10.192805 6.321584 9.266669 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954734639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000003238 -0.000001747 2 9 0.000000013 -0.000002293 -0.000001289 3 9 0.000000120 0.000001155 -0.000001372 4 8 0.000000182 0.000001525 0.000000364 5 7 -0.000000448 -0.000001221 0.000002041 6 7 0.000000394 -0.000000240 -0.000001173 7 7 0.000000699 0.000000930 0.000003416 8 7 0.000000129 -0.000000885 0.000004463 9 7 0.000000077 0.000002595 0.000001507 10 6 -0.000000132 0.000000077 -0.000000108 11 6 0.000000085 -0.000000419 -0.000001767 12 6 -0.000000191 -0.000001382 0.000000950 13 6 0.000000019 0.000000382 -0.000000415 14 6 0.000000202 0.000000911 -0.000002771 15 6 -0.000000265 -0.000000838 -0.000001037 16 6 -0.000000030 -0.000000868 -0.000000712 17 6 0.000000088 0.000001786 -0.000000446 18 6 0.000000115 -0.000001268 -0.000000723 19 6 0.000000181 -0.000000600 -0.000001167 20 6 0.000000109 0.000002106 -0.000000654 21 6 -0.000000589 -0.000001875 0.000002745 22 6 -0.000000148 -0.000002264 -0.000001132 23 6 0.000000104 0.000000905 -0.000001169 24 6 -0.000000040 -0.000000311 -0.000000358 25 6 -0.000000927 -0.000000847 0.000003568 26 6 -0.000000116 -0.000001089 -0.000000353 27 6 0.000000066 0.000001217 0.000000281 28 6 -0.000000005 -0.000000393 0.000000241 29 6 -0.000000067 0.000001992 0.000000661 30 6 -0.000000073 0.000001206 0.000000608 31 6 0.000000126 0.000001917 0.000001100 32 1 0.000000014 -0.000001301 -0.000002201 33 1 -0.000000130 -0.000001281 0.000001344 34 1 -0.000000141 -0.000002434 0.000000498 35 1 0.000000246 0.000001903 -0.000002253 36 1 0.000000243 0.000001429 -0.000002996 37 1 0.000000260 0.000000651 -0.000003845 38 1 -0.000000034 0.000001517 0.000001490 39 1 0.000000104 0.000002733 -0.000000021 40 1 0.000000022 -0.000001536 -0.000001601 41 1 0.000000179 0.000003255 -0.000000542 42 1 -0.000000270 -0.000002895 0.000002143 43 1 -0.000000141 -0.000003477 -0.000001072 44 1 -0.000000226 0.000000977 0.000004944 45 1 -0.000000040 -0.000002249 -0.000000817 46 1 0.000000070 0.000001827 0.000000219 47 1 0.000000003 -0.000000947 0.000000079 48 1 0.000000095 0.000003155 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004944 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000114 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= -2.55D-11 DEPred=-2.42D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.46583211D-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= 2.99135047D-03 Quartic linear search produced a step of -0.24135. Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 -0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 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D46 -2.91288 -0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03430 0.00000 -0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 -0.00000 0.00001 0.00000 0.11121 D50 1.19180 -0.00000 -0.00000 0.00000 -0.00000 1.19180 D51 -1.94588 -0.00000 -0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 -0.00000 -0.00000 0.00000 0.00000 -0.92687 D53 2.21864 -0.00000 -0.00000 0.00001 0.00000 2.21864 D54 1.11029 0.00000 0.00000 -0.00000 -0.00000 1.11029 D55 -0.98979 0.00000 0.00000 -0.00000 -0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00001 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00001 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12307 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03490 D63 1.86289 0.00000 -0.00000 0.00001 0.00001 1.86290 D64 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0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.161001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575293 2.611105 2 9 0 -3.549013 -0.892828 1.752684 3 9 0 -6.948405 -0.977045 -1.461324 4 8 0 -0.786728 0.285438 -1.240534 5 7 0 -2.176580 2.001764 0.771955 6 7 0 1.562167 -1.048753 0.241943 7 7 0 -1.970201 2.735664 -0.340504 8 7 0 -3.793247 3.475023 0.761715 9 7 0 8.674548 0.822529 -1.718246 10 6 0 -1.503635 -0.190084 -0.129151 11 6 0 -0.871356 -1.552356 0.278021 12 6 0 -1.367120 0.826951 1.029338 13 6 0 -2.977650 -0.400923 -0.488535 14 6 0 -0.777679 -2.496300 -0.923313 15 6 0 0.491060 -1.368089 0.895002 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427260 -0.257163 -1.801622 18 6 0 2.658345 -0.942788 1.073575 19 6 0 -5.271762 -0.946254 0.173249 20 6 0 -4.761810 -0.448908 -2.146727 21 6 0 -3.273806 2.445888 1.406129 22 6 0 2.401165 -1.189174 2.394511 23 6 0 -5.660471 -0.789932 -1.148809 24 6 0 3.961481 -0.574990 0.488683 25 6 0 -2.963038 3.608057 -0.300678 26 6 0 5.147293 -0.667886 1.228111 27 6 0 4.015782 -0.122144 -0.835247 28 6 0 6.361367 -0.307413 0.665618 29 6 0 5.226191 0.239251 -1.407635 30 6 0 6.402989 0.149085 -0.656884 31 6 0 7.661393 0.522225 -1.245568 32 1 0 -1.530174 -1.985193 1.038816 33 1 0 -0.318860 1.128059 1.100285 34 1 0 -1.690837 0.404716 1.980778 35 1 0 -0.106673 -2.071750 -1.670566 36 1 0 -1.762966 -2.646162 -1.370750 37 1 0 -0.385881 -3.465402 -0.607134 38 1 0 -1.007186 1.226956 -1.351378 39 1 0 -2.700794 0.003008 -2.562547 40 1 0 -5.980661 -1.210171 0.947694 41 1 0 -5.109341 -0.338291 -3.166639 42 1 0 -3.641002 1.995465 2.317858 43 1 0 3.078623 -1.157059 3.234634 44 1 0 -3.084654 4.365038 -1.061736 45 1 0 5.127621 -1.037391 2.247914 46 1 0 3.095210 -0.057321 -1.403592 47 1 0 7.278738 -0.382185 1.238595 48 1 0 5.267636 0.592298 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542659 4.240034 6.293559 0.000000 5 N 4.969748 3.350233 6.052367 2.987905 0.000000 6 N 2.561670 5.332056 8.679638 3.081414 4.854359 7 N 5.886823 4.476610 6.310543 2.866055 1.348616 8 N 7.035499 4.485509 5.892184 4.818880 2.187283 9 N 9.349407 12.822061 15.728355 9.488541 11.195476 10 C 3.804286 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127213 6.347191 2.385509 3.818291 12 C 3.566924 2.870806 6.372483 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956144 4.172814 6.377732 2.799781 5.006339 15 C 1.746748 4.157365 7.813504 2.987877 4.299693 16 C 5.211778 1.353031 3.584286 3.724781 3.277185 17 C 6.212559 3.612753 3.610055 2.753479 3.645579 18 C 2.536694 6.244596 9.935620 4.328067 5.669027 19 C 6.519913 2.337805 2.341775 4.861211 4.316180 20 C 7.362222 4.107718 2.351574 4.142672 4.605205 21 C 5.809645 3.367917 5.782858 4.225864 1.342880 22 C 1.716806 5.992027 10.115678 5.054770 5.811241 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622745 11.090077 5.126014 6.663010 25 C 7.005430 4.981729 6.184934 4.081599 2.085482 26 C 4.705202 8.715017 12.394941 6.497357 7.808600 27 C 4.970298 8.032277 11.015273 4.836785 6.740879 28 C 6.079881 9.986994 13.495270 7.421600 8.845346 29 C 6.288641 9.395395 12.235320 6.015418 7.915687 30 C 6.759824 10.292422 13.422929 7.214657 8.892863 31 C 8.194244 11.690385 14.688110 8.451440 10.151116 32 H 2.793710 2.403868 6.051801 3.302107 4.047824 33 H 3.273685 3.865682 7.412434 2.531471 2.079011 34 H 3.199767 2.277821 6.434233 3.347908 2.061010 35 H 4.393193 4.995819 6.931917 2.490730 5.181114 36 H 4.824823 4.002498 5.448205 3.092616 5.134733 37 H 3.899058 4.710870 7.070240 3.825007 5.915944 38 H 5.158973 4.537573 6.337807 0.973316 2.544868 39 H 6.411978 4.488120 4.496153 2.343317 3.922847 40 H 6.935426 2.581013 2.606578 5.831135 4.981811 41 H 8.315988 5.190556 2.588100 4.773248 5.439620 42 H 5.661337 2.944506 5.835833 4.871676 2.129410 43 H 2.453881 6.796437 11.073650 6.086777 6.607579 44 H 7.963908 5.981784 6.605005 4.685677 3.126034 45 H 4.432967 8.691958 12.632993 6.992759 8.047750 46 H 4.894653 7.403098 10.085804 3.900450 6.063383 47 H 6.784592 10.851969 14.493275 8.464251 9.762377 48 H 7.113975 9.871690 12.354621 6.178108 8.226063 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902703 12.985832 0.000000 10 C 3.205334 2.970245 4.412366 10.351136 0.000000 11 C 2.485347 4.469580 5.834890 10.037402 1.556069 12 C 3.566368 2.425563 3.601388 10.410780 1.547609 13 C 4.643622 3.297734 4.153466 11.780609 1.531774 14 C 2.987991 5.397705 6.898526 10.049434 2.544865 15 C 1.294501 4.942173 6.467518 8.865514 2.532863 16 C 5.508533 4.078377 4.235207 12.891536 2.562598 17 C 5.449510 3.635231 4.542450 12.150162 2.549900 18 C 1.380016 6.078986 7.825429 6.863330 4.397180 19 C 6.835043 4.971998 4.698935 14.184706 3.855129 20 C 6.786623 4.604022 4.979396 13.503180 3.841003 21 C 6.079020 2.198654 1.320684 12.456330 3.526888 22 C 2.314559 6.480240 7.924108 7.766405 4.755472 23 C 7.359869 5.167327 5.032540 14.436656 4.321898 24 C 2.458056 6.843452 8.752883 5.388562 5.513381 25 C 6.515965 1.322263 1.354851 12.049982 4.072488 26 C 3.737742 8.043845 9.864810 4.831551 6.804800 27 C 2.835343 6.651605 8.744761 4.834893 5.564815 28 C 4.874567 8.926793 10.836615 3.508616 7.905927 29 C 4.219613 7.691483 9.824793 3.511104 6.863630 30 C 5.067175 8.769311 10.818388 2.596150 7.931472 31 C 6.471570 9.924014 11.998207 1.157623 9.260211 32 H 3.327837 4.937877 5.917114 10.937140 2.141790 33 H 3.002253 2.717939 4.206451 9.429679 2.157013 34 H 3.964612 3.301471 3.915741 11.013561 2.200143 35 H 2.736647 5.324756 7.090381 9.246024 2.805019 36 H 4.026041 5.483467 6.792522 11.004284 2.764261 37 H 3.218077 6.405809 7.851967 10.085251 3.493645 38 H 3.784058 2.055594 4.157054 9.697119 1.936053 39 H 5.210010 3.597033 4.929407 11.436033 2.718803 40 H 7.577493 5.771729 5.174013 15.033770 4.716347 41 H 7.525437 5.224025 5.630758 13.908304 4.716928 42 H 6.375708 3.225888 2.152638 13.013019 3.915713 43 H 3.356719 7.309276 8.648358 7.730728 5.766036 44 H 7.252700 2.101676 2.149233 12.298747 4.911056 45 H 4.091028 8.444817 10.107055 5.636525 7.095205 46 H 2.457833 5.881268 8.038460 5.657044 4.774013 47 H 5.840959 9.887235 11.734322 3.484614 8.890315 48 H 4.855242 7.832915 10.030421 3.488476 7.194806 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063569 1.393056 3.865569 4.488806 17 C 3.540492 3.665217 1.395354 3.578469 4.884585 18 C 3.669232 4.397534 5.873521 4.266991 2.215828 19 C 4.443187 4.373028 2.449141 4.878716 5.823143 20 C 4.715149 4.820697 2.436212 4.643475 6.139190 21 C 4.798995 2.529502 3.432463 6.006844 5.383483 22 C 3.914182 4.486472 6.153450 4.777194 2.434962 23 C 5.054973 5.078532 2.790128 5.177277 6.507900 24 C 4.935173 5.536401 7.009765 5.305167 3.583005 25 C 5.598204 3.471375 4.013406 6.513574 6.174340 26 C 6.157036 6.686676 8.308601 6.563308 4.720355 27 C 5.212388 5.775215 7.007569 5.349919 4.119443 28 C 7.349312 7.819756 9.410529 7.634258 5.969770 29 C 6.575057 7.053793 8.279951 6.615456 5.505193 30 C 7.528947 7.979815 9.398258 7.657090 6.297704 31 C 8.912520 9.315691 10.705818 8.968459 7.718096 32 H 1.095536 2.816883 2.633989 2.162736 2.118227 33 H 2.857620 1.092954 3.454172 4.176295 2.632274 34 H 2.720489 1.090097 2.898698 4.205174 3.013705 35 H 2.156734 4.157003 3.525815 1.090357 2.726639 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724731 38 H 3.224587 2.440771 2.697632 3.754803 3.745026 39 H 3.719520 3.919082 2.131040 3.554153 4.901274 40 H 5.164354 5.043936 3.425742 5.676779 6.473862 41 H 5.594654 5.741797 3.423487 5.334117 6.994419 42 H 4.941549 2.862908 3.749474 6.235363 5.514703 43 H 4.949762 5.344554 7.149278 5.826933 3.494838 44 H 6.458265 4.454275 4.801499 7.240114 7.034437 45 H 6.335092 6.866030 8.578384 6.859859 4.841222 46 H 4.560328 5.158825 6.151018 4.602016 3.712579 47 H 8.289513 8.732506 10.400809 8.605183 6.867506 48 H 7.044915 7.487038 8.529255 6.954230 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765458 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394172 4.197583 6.839893 4.125343 4.818381 22 C 6.637259 7.242010 1.368108 7.991672 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742093 1.474970 9.246086 9.113566 25 C 4.527234 4.172321 7.361977 5.128017 4.806500 26 C 9.113403 9.103348 2.508848 10.476017 10.470330 27 C 8.079072 7.506730 2.481873 9.378417 8.881041 28 C 10.306385 10.094900 3.779219 11.661056 11.474074 29 C 9.400941 8.676628 3.761310 10.682305 10.038924 30 C 10.435765 9.905012 4.267205 11.755369 11.279627 31 C 11.788899 11.129909 5.705714 13.093356 12.493645 32 H 2.764006 3.827937 4.316423 3.978452 4.790754 33 H 4.121785 4.472366 3.626689 5.449166 5.724484 34 H 2.942633 4.214237 4.642646 4.232648 5.214964 35 H 4.577625 3.786318 4.055882 5.598619 4.952843 36 H 3.417950 2.943271 5.331435 4.193480 3.797780 37 H 4.595762 4.579256 4.296007 5.552201 5.533384 38 H 3.969432 2.874385 4.901458 5.023339 4.187876 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323662 4.700014 7.061398 3.989039 5.211879 43 H 7.551030 8.276484 2.211950 8.896372 9.535875 44 H 5.402233 4.693565 8.106454 5.875241 5.211923 45 H 9.239817 9.497026 2.735937 10.604702 10.837898 46 H 7.305309 6.537659 2.666694 8.560540 7.901795 47 H 11.245060 11.130002 4.657203 12.608258 12.507584 48 H 9.738731 8.759004 4.631821 10.965091 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763865 8.815015 0.000000 24 C 7.894098 2.538501 9.762660 0.000000 25 C 2.088158 7.684539 5.228554 8.128342 0.000000 26 C 8.980100 3.028770 11.066725 1.400548 9.295072 27 C 8.047152 3.765220 9.704336 1.400289 7.931211 28 C 10.048163 4.410189 12.167561 2.421230 10.159191 29 C 9.221522 4.947473 10.938264 2.420435 8.923995 30 C 10.157347 5.207355 12.109947 2.792413 9.990688 31 C 11.415365 6.621862 13.386679 4.230940 11.103770 32 H 4.775945 4.234027 4.824282 5.696454 5.927207 33 H 3.249911 3.800411 6.104909 4.647123 3.886485 34 H 2.646204 4.410911 5.194179 5.927467 4.133392 35 H 6.317107 4.857266 5.723632 4.842780 6.503508 36 H 5.993553 5.799999 4.322661 6.365260 6.457591 37 H 6.880167 4.686012 5.939096 5.334309 7.534553 38 H 3.771897 5.611258 5.075621 5.596470 3.255606 39 H 4.695359 7.212746 3.374477 7.350510 4.263942 40 H 4.572089 8.505806 2.162048 9.972980 5.820636 41 H 5.659599 9.383927 2.139944 9.782495 5.328603 42 H 1.081186 6.830489 4.884103 8.231091 3.149098 43 H 7.528480 1.079716 9.783717 2.942530 8.467964 44 H 3.131976 8.537513 5.763343 8.743895 1.080287 45 H 9.133773 2.734610 11.312908 2.160692 9.671312 46 H 7.397631 4.023478 8.789970 2.144554 7.166155 47 H 10.926218 5.077213 13.163931 3.406426 11.098890 48 H 9.545840 5.889419 11.089661 3.405707 9.021154 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755049 4.909014 6.846528 6.150385 7.016359 34 H 6.962543 6.385380 8.189917 7.704154 8.516609 35 H 6.162574 4.636093 7.099730 5.818015 6.952363 36 H 7.643254 6.328614 8.696052 7.561434 8.660591 37 H 6.466084 5.532093 7.557655 6.772046 7.691277 38 H 6.936988 5.226535 7.792183 6.311395 7.520294 39 H 8.741377 6.936255 9.624977 8.014158 9.302245 40 H 11.144688 10.212324 12.378214 11.543048 12.560933 41 H 11.163378 9.420721 12.093977 10.500042 11.792801 42 H 9.247438 8.547087 10.396178 9.777050 10.636727 43 H 2.923152 4.302702 4.254191 5.302112 5.282171 44 H 9.916586 8.402517 10.679085 9.285037 10.390069 45 H 1.084859 3.402902 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151523 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339934 3.341167 0.000000 34 H 9.893801 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687725 0.000000 36 H 9.943484 2.509398 4.736687 4.532748 1.778523 37 H 9.003742 2.491903 4.900986 4.835082 1.775137 38 H 8.697821 4.037876 2.548376 3.499531 3.434277 39 H 10.458439 4.277044 4.511728 4.671529 3.439436 40 H 13.925417 4.518384 6.127528 4.698693 6.488555 41 H 12.943054 5.762688 6.580694 6.223675 5.501800 42 H 11.942050 4.683714 3.643007 2.539144 6.703823 43 H 6.625253 5.171889 4.617369 5.172914 5.919776 44 H 11.413962 6.866888 4.775142 5.184956 7.118376 45 H 4.588770 6.832751 5.972469 6.974411 6.619835 46 H 4.605526 5.574605 4.396635 5.879938 3.792262 47 H 2.671226 8.955807 7.747481 9.034562 8.115549 48 H 2.672554 8.056057 6.631201 8.241838 6.046494 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791466 0.000000 39 H 3.052541 4.605685 2.415220 0.000000 40 H 5.022570 6.229377 5.996731 4.954909 0.000000 41 H 4.444065 6.216186 4.751089 2.506493 4.295010 42 H 6.219128 6.998033 4.581581 5.354645 4.198506 43 H 6.846018 5.664840 6.588539 8.267691 9.343636 44 H 7.141378 8.294928 3.774563 4.628940 6.596031 45 H 7.947519 6.666726 7.464451 9.247002 11.185453 46 H 5.505002 4.936330 4.299040 5.911047 9.446113 47 H 9.679188 8.465183 8.829146 10.685884 13.288410 48 H 7.813013 7.194249 6.398739 7.991257 11.882560 41 42 43 44 45 41 H 0.000000 42 H 6.138578 0.000000 43 H 10.425422 7.478786 0.000000 44 H 5.536360 4.164860 9.324072 0.000000 45 H 11.601789 9.278570 2.277352 10.372150 0.000000 46 H 8.396543 7.964902 4.766847 7.606894 4.292403 47 H 13.148099 11.227588 4.714400 11.628737 2.464817 48 H 10.444490 10.192821 6.321588 9.266707 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5948741654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1344 234. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000002819 -0.000001666 2 9 -0.000000073 -0.000002257 -0.000001034 3 9 0.000000191 0.000001186 -0.000001349 4 8 0.000000055 0.000001231 0.000000432 5 7 0.000000279 -0.000000810 0.000002681 6 7 -0.000000016 -0.000000347 -0.000000979 7 7 -0.000000519 0.000000003 0.000003108 8 7 -0.000000518 -0.000001290 0.000003694 9 7 -0.000000020 0.000002609 0.000001553 10 6 0.000000011 0.000000009 -0.000000192 11 6 0.000000105 -0.000000403 -0.000001665 12 6 -0.000000241 -0.000001355 0.000000956 13 6 0.000000088 0.000000334 -0.000000650 14 6 0.000000209 0.000000968 -0.000002817 15 6 0.000000152 -0.000001012 -0.000001438 16 6 -0.000000028 -0.000000941 -0.000000963 17 6 0.000000125 0.000001862 -0.000000306 18 6 -0.000000143 -0.000001044 -0.000000949 19 6 0.000000105 -0.000000570 -0.000001191 20 6 0.000000120 0.000002089 -0.000000617 21 6 -0.000000346 -0.000002008 0.000002466 22 6 -0.000000036 -0.000002632 -0.000001019 23 6 0.000000053 0.000000902 -0.000001178 24 6 0.000000043 -0.000000250 -0.000000298 25 6 -0.000000013 0.000000478 0.000004335 26 6 0.000000102 -0.000001167 -0.000000411 27 6 0.000000055 0.000001370 0.000000109 28 6 -0.000000053 -0.000000295 0.000000022 29 6 0.000000156 0.000001953 0.000000773 30 6 0.000000077 0.000001246 0.000000614 31 6 -0.000000123 0.000001815 0.000001214 32 1 0.000000115 -0.000001311 -0.000002201 33 1 -0.000000138 -0.000001340 0.000001320 34 1 -0.000000084 -0.000002381 0.000000528 35 1 0.000000239 0.000001872 -0.000002229 36 1 0.000000269 0.000001435 -0.000003003 37 1 0.000000247 0.000000654 -0.000003869 38 1 -0.000000070 0.000001426 0.000001468 39 1 0.000000164 0.000002725 -0.000000007 40 1 0.000000003 -0.000001519 -0.000001589 41 1 0.000000187 0.000003238 -0.000000538 42 1 -0.000000258 -0.000002901 0.000002245 43 1 -0.000000068 -0.000003484 -0.000000988 44 1 -0.000000265 0.000000988 0.000004966 45 1 -0.000000066 -0.000002273 -0.000000777 46 1 0.000000071 0.000001798 0.000000248 47 1 -0.000000077 -0.000000934 0.000000069 48 1 0.000000066 0.000003149 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000065 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= 5.32D-11 DEPred=-2.16D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.02983597D-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= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00001 -0.00001 3.12539 D5 -2.87869 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02914 0.00000 0.00000 -0.00001 -0.00001 3.02912 D9 0.01534 0.00000 0.00000 0.00001 0.00001 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 1.05205 -0.00000 0.00000 -0.00001 -0.00001 1.05203 D12 3.12376 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D13 1.96214 -0.00000 0.00000 -0.00004 -0.00004 1.96210 D14 -2.24656 -0.00000 0.00000 -0.00004 -0.00004 -2.24661 D15 -0.17485 -0.00000 0.00000 -0.00004 -0.00004 -0.17489 D16 -0.02135 -0.00000 0.00000 -0.00001 -0.00001 -0.02136 D17 3.12525 -0.00000 0.00000 -0.00000 -0.00000 3.12524 D18 -3.01893 0.00000 0.00000 0.00002 0.00002 -3.01891 D19 0.12767 0.00000 0.00000 0.00002 0.00002 0.12769 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 0.00001 0.00001 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00001 0.00001 -0.00737 D29 3.13990 -0.00000 0.00000 -0.00000 -0.00000 3.13990 D30 -0.90656 0.00000 0.00000 -0.00001 -0.00001 -0.90657 D31 1.24125 0.00000 0.00000 -0.00001 -0.00001 1.24124 D32 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99130 D33 -2.97252 -0.00000 0.00000 -0.00000 -0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 -0.00001 -0.00001 -0.82471 D35 1.22594 -0.00000 0.00000 -0.00001 -0.00001 1.22593 D36 1.18726 -0.00000 0.00000 -0.00001 -0.00001 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00001 -0.00001 -2.94812 D38 -0.89747 -0.00000 0.00000 -0.00001 -0.00001 -0.89748 D39 1.29234 0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78825 -0.00000 0.00000 0.00000 0.00000 -0.78825 D41 -2.89775 0.00000 0.00000 0.00000 0.00000 -2.89775 D42 -2.94359 -0.00000 0.00000 -0.00000 -0.00000 -2.94359 D43 1.25901 -0.00000 0.00000 -0.00000 -0.00000 1.25901 D44 -0.85049 -0.00000 0.00000 0.00000 0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11121 -0.00000 0.00000 -0.00001 -0.00001 0.11120 D50 1.19180 0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00001 -0.00001 -1.94588 D52 -0.92687 0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 0.00000 0.00000 -0.00001 -0.00001 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12307 0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03490 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 0.00000 0.00000 -0.00001 -0.00001 1.86289 D64 -1.27583 0.00000 0.00000 -0.00000 -0.00000 -1.27583 D65 -2.26158 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0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00001 0.00001 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D88 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95250 0.00000 0.00000 0.00004 0.00004 -2.95246 D90 0.18952 0.00000 0.00000 0.00005 0.00005 0.18957 D91 0.19917 0.00000 0.00000 0.00005 0.00005 0.19922 D92 -2.94200 0.00000 0.00000 0.00005 0.00005 -2.94194 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00001 0.00001 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.785940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575273 2.611121 2 9 0 -3.549021 -0.892825 1.752687 3 9 0 -6.948400 -0.977024 -1.461336 4 8 0 -0.786719 0.285425 -1.240523 5 7 0 -2.176574 2.001763 0.771955 6 7 0 1.562167 -1.048765 0.241949 7 7 0 -1.970178 2.735667 -0.340498 8 7 0 -3.793262 3.474999 0.761674 9 7 0 8.674533 0.822551 -1.718259 10 6 0 -1.503632 -0.190091 -0.129141 11 6 0 -0.871356 -1.552362 0.278039 12 6 0 -1.367119 0.826949 1.029345 13 6 0 -2.977646 -0.400926 -0.488531 14 6 0 -0.777683 -2.496313 -0.923290 15 6 0 0.491061 -1.368093 0.895015 16 6 0 -3.933645 -0.747348 0.463658 17 6 0 -3.427250 -0.257162 -1.801619 18 6 0 2.658346 -0.942789 1.073578 19 6 0 -5.271763 -0.946244 0.173243 20 6 0 -4.761799 -0.448900 -2.146730 21 6 0 -3.273824 2.445870 1.406100 22 6 0 2.401169 -1.189160 2.394518 23 6 0 -5.660466 -0.789919 -1.148816 24 6 0 3.961479 -0.574992 0.488681 25 6 0 -2.963024 3.608050 -0.300694 26 6 0 5.147300 -0.667928 1.228091 27 6 0 4.015770 -0.122104 -0.835235 28 6 0 6.361370 -0.307449 0.665596 29 6 0 5.226176 0.239297 -1.407625 30 6 0 6.402982 0.149093 -0.656891 31 6 0 7.661382 0.522239 -1.245578 32 1 0 -1.530174 -1.985192 1.038837 33 1 0 -0.318858 1.128054 1.100294 34 1 0 -1.690838 0.404718 1.980785 35 1 0 -0.106675 -2.071771 -1.670544 36 1 0 -1.762971 -2.646174 -1.370727 37 1 0 -0.385890 -3.465416 -0.607105 38 1 0 -1.007172 1.226943 -1.351370 39 1 0 -2.700779 0.003006 -2.562541 40 1 0 -5.980668 -1.210156 0.947686 41 1 0 -5.109325 -0.338281 -3.166644 42 1 0 -3.641038 1.995439 2.317818 43 1 0 3.078629 -1.157029 3.234638 44 1 0 -3.084629 4.365032 -1.061752 45 1 0 5.127635 -1.037470 2.247881 46 1 0 3.095191 -0.057251 -1.403566 47 1 0 7.278748 -0.382251 1.238558 48 1 0 5.267612 0.592378 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429355 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542648 4.240034 6.293556 0.000000 5 N 4.969738 3.350237 6.052363 2.987906 0.000000 6 N 2.561670 5.332062 8.679636 3.081404 4.854360 7 N 5.886807 4.476620 6.310551 2.866061 1.348617 8 N 7.035495 4.485493 5.892129 4.818867 2.187284 9 N 9.349405 12.822061 15.728335 9.488521 11.195455 10 C 3.804281 2.866833 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347196 2.385509 3.818292 12 C 3.566914 2.870809 6.372481 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172809 6.377733 2.799783 5.006340 15 C 1.746747 4.157372 7.813508 2.987870 4.299692 16 C 5.211786 1.353031 3.584286 3.724781 3.277188 17 C 6.212560 3.612753 3.610054 2.753477 3.645576 18 C 2.536693 6.244605 9.935619 4.328053 5.669022 19 C 6.519925 2.337805 2.341775 4.861210 4.316179 20 C 7.362227 4.107718 2.351574 4.142670 4.605200 21 C 5.809643 3.367898 5.782811 4.225852 1.342881 22 C 1.716806 5.992039 10.115684 5.054755 5.811233 23 C 7.466657 3.589917 1.338451 4.991812 4.860078 24 C 3.983416 7.622752 11.090071 5.125998 6.663003 25 C 7.005418 4.981731 6.184919 4.081596 2.085483 26 C 4.705203 8.715032 12.394939 6.497347 7.808613 27 C 4.970296 8.032273 11.015258 4.836759 6.740845 28 C 6.079881 9.987006 13.495264 7.421588 8.845353 29 C 6.288639 9.395390 12.235302 6.015393 7.915653 30 C 6.759823 10.292425 13.422916 7.214638 8.892849 31 C 8.194242 11.690386 14.688093 8.451421 10.151099 32 H 2.793713 2.403870 6.051813 3.302107 4.047823 33 H 3.273668 3.865686 7.412431 2.531470 2.079010 34 H 3.199762 2.277826 6.434234 3.347908 2.061010 35 H 4.393193 4.995816 6.931915 2.490733 5.181117 36 H 4.824827 4.002489 5.448206 3.092619 5.134732 37 H 3.899066 4.710864 7.070244 3.825009 5.915945 38 H 5.158959 4.537575 6.337804 0.973316 2.544869 39 H 6.411975 4.488120 4.496153 2.343314 3.922842 40 H 6.935441 2.581013 2.606577 5.831134 4.981811 41 H 8.315992 5.190557 2.588100 4.773246 5.439614 42 H 5.661342 2.944471 5.835768 4.871660 2.129410 43 H 2.453882 6.796450 11.073657 6.086761 6.607566 44 H 7.963894 5.981789 6.604995 4.685675 3.126034 45 H 4.432969 8.691979 12.632995 6.992753 8.047780 46 H 4.894649 7.403085 10.085784 3.900414 6.063327 47 H 6.784593 10.851986 14.493272 8.464242 9.762395 48 H 7.113972 9.871680 12.354597 6.178078 8.226014 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902665 12.985818 0.000000 10 C 3.205331 2.970252 4.412351 10.351125 0.000000 11 C 2.485346 4.469585 5.834877 10.037401 1.556069 12 C 3.566372 2.425563 3.601387 10.410769 1.547610 13 C 4.643619 3.297745 4.153437 11.780594 1.531774 14 C 2.987989 5.397714 6.898506 10.049439 2.544865 15 C 1.294501 4.942170 6.467515 8.865514 2.532861 16 C 5.508534 4.078390 4.235178 12.891528 2.562598 17 C 5.449503 3.635239 4.542408 12.150139 2.549900 18 C 1.380016 6.078971 7.825432 6.863329 4.397175 19 C 6.835044 4.972008 4.698895 14.184696 3.855129 20 C 6.786617 4.604030 4.979344 13.503155 3.841003 21 C 6.079023 2.198654 1.320684 12.456324 3.526873 22 C 2.314560 6.480221 7.924111 7.766402 4.755467 23 C 7.359867 5.167336 5.032490 14.436638 4.321898 24 C 2.458056 6.843432 8.752883 5.388561 5.513374 25 C 6.515961 1.322263 1.354852 12.049948 4.072485 26 C 3.737739 8.043844 9.864838 4.831551 6.804800 27 C 2.835348 6.651556 8.744727 4.834892 5.564799 28 C 4.874565 8.926784 10.836637 3.508616 7.905924 29 C 4.219617 7.691433 9.824759 3.511103 6.863615 30 C 5.067175 8.769280 10.818381 2.596150 7.931463 31 C 6.471570 9.923980 11.998196 1.157623 9.260201 32 H 3.327837 4.937883 5.917100 10.937141 2.141791 33 H 3.002257 2.717933 4.206459 9.429668 2.157013 34 H 3.964619 3.301471 3.915743 11.013557 2.200144 35 H 2.736641 5.324766 7.090365 9.246026 2.805020 36 H 4.026038 5.483477 6.792494 11.004286 2.764261 37 H 3.218077 6.405816 7.851949 10.085266 3.493645 38 H 3.784048 2.055600 4.157043 9.697090 1.936053 39 H 5.210000 3.597039 4.929367 11.436004 2.718802 40 H 7.577497 5.771739 5.173976 15.033764 4.716348 41 H 7.525430 5.224031 5.630702 13.908274 4.716928 42 H 6.375715 3.225888 2.152638 13.013027 3.915693 43 H 3.356720 7.309250 8.648359 7.730723 5.766029 44 H 7.252693 2.101676 2.149234 12.298702 4.911055 45 H 4.091021 8.444834 10.107106 5.636526 7.095209 46 H 2.457841 5.881196 8.038398 5.657044 4.773990 47 H 5.840956 9.887237 11.734360 3.484614 8.890316 48 H 4.855248 7.832846 10.030364 3.488474 7.194786 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393057 3.865566 4.488810 17 C 3.540496 3.665214 1.395353 3.578472 4.884584 18 C 3.669231 4.397533 5.873517 4.266991 2.215827 19 C 4.443190 4.373028 2.449141 4.878714 5.823148 20 C 4.715154 4.820695 2.436212 4.643478 6.139191 21 C 4.798982 2.529501 3.432433 6.006825 5.383482 22 C 3.914182 4.486467 6.153449 4.777196 2.434962 23 C 5.054978 5.078531 2.790128 5.177278 6.507904 24 C 4.935172 5.536399 7.009758 5.305167 3.583005 25 C 5.598201 3.471375 4.013401 6.513570 6.174336 26 C 6.157032 6.686689 8.308599 6.563296 4.720353 27 C 5.212391 5.775193 7.007554 5.349936 4.119445 28 C 7.349309 7.819764 9.410524 7.634250 5.969768 29 C 6.575059 7.053772 8.279934 6.615472 5.505195 30 C 7.528946 7.979808 9.398246 7.657094 6.297704 31 C 8.912519 9.315683 10.705805 8.968464 7.718095 32 H 1.095536 2.816881 2.633995 2.162737 2.118228 33 H 2.857619 1.092954 3.454171 4.176296 2.632272 34 H 2.720489 1.090097 2.898700 4.205174 3.013709 35 H 2.156734 4.157006 3.525812 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440771 2.697632 3.754805 3.745019 39 H 3.719523 3.919079 2.131040 3.554159 4.901271 40 H 5.164358 5.043937 3.425743 5.676777 6.473870 41 H 5.594659 5.741793 3.423487 5.334123 6.994420 42 H 4.941531 2.862907 3.749433 6.235336 5.514704 43 H 4.949763 5.344545 7.149276 5.826937 3.494838 44 H 6.458264 4.454275 4.801498 7.240113 7.034432 45 H 6.335084 6.866055 8.578387 6.859834 4.841216 46 H 4.560334 5.158786 6.150996 4.602048 3.712583 47 H 8.289509 8.732522 10.400808 8.605168 6.867503 48 H 7.044920 7.487006 8.529233 6.954256 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765450 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394142 4.197545 6.839899 4.125304 4.818336 22 C 6.637265 7.242006 1.368108 7.991680 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742081 1.474970 9.246085 9.113555 25 C 4.527232 4.172308 7.361967 5.128010 4.806484 26 C 9.113409 9.103339 2.508848 10.476022 10.470322 27 C 8.079062 7.506709 2.481873 9.378406 8.881021 28 C 10.306388 10.094888 3.779219 11.661057 11.474062 29 C 9.400930 8.676605 3.761310 10.682293 10.038901 30 C 10.435760 9.904993 4.267204 11.755362 11.279608 31 C 11.788892 11.129888 5.705713 13.093347 12.493623 32 H 2.764012 3.827947 4.316423 3.978461 4.790765 33 H 4.121786 4.472362 3.626685 5.449166 5.724481 34 H 2.942637 4.214237 4.642651 4.232650 5.214964 35 H 4.577621 3.786318 4.055878 5.598616 4.952843 36 H 3.417943 2.943275 5.331433 4.193474 3.797785 37 H 4.595758 4.579260 4.296011 5.552200 5.533389 38 H 3.969433 2.874382 4.901442 5.023338 4.187872 39 H 3.352741 1.083720 6.544930 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323614 4.699966 7.061413 3.988980 5.211822 43 H 7.551037 8.276479 2.211949 8.896382 9.535874 44 H 5.402234 4.693557 8.106440 5.875239 5.211912 45 H 9.239828 9.497020 2.735935 10.604712 10.837893 46 H 7.305292 6.537633 2.666693 8.560523 7.901771 47 H 11.245066 11.129991 4.657203 12.608263 12.507574 48 H 9.738714 8.758976 4.631820 10.965073 10.087354 21 22 23 24 25 21 C 0.000000 22 C 6.811458 0.000000 23 C 4.763820 8.815019 0.000000 24 C 7.894104 2.538500 9.762654 0.000000 25 C 2.088158 7.684528 5.228541 8.128328 0.000000 26 C 8.980131 3.028773 11.066723 1.400548 9.295081 27 C 8.047127 3.765216 9.704321 1.400289 7.931163 28 C 10.048188 4.410190 12.167556 2.421230 10.159192 29 C 9.221497 4.947469 10.938246 2.420434 8.923945 30 C 10.157346 5.207353 12.109934 2.792412 9.990662 31 C 11.415362 6.621859 13.386663 4.230939 11.103740 32 H 4.775930 4.234029 4.824294 5.696455 5.927205 33 H 3.249921 3.800400 6.104908 4.647120 3.886485 34 H 2.646206 4.410913 5.194180 5.927470 4.133393 35 H 6.317092 4.857264 5.723630 4.842776 6.503506 36 H 5.993526 5.800001 4.322660 6.365259 6.457586 37 H 6.880150 4.686020 5.939098 5.334315 7.534549 38 H 3.771887 5.611241 5.075619 5.596451 3.255603 39 H 4.695324 7.212737 3.374477 7.350492 4.263926 40 H 4.572053 8.505819 2.162048 9.972984 5.820630 41 H 5.659553 9.383924 2.139944 9.782481 5.328584 42 H 1.081186 6.830507 4.884042 8.231107 3.149098 43 H 7.528486 1.079716 9.783722 2.942529 8.467947 44 H 3.131976 8.537496 5.763336 8.743874 1.080287 45 H 9.133826 2.734617 11.312911 2.160692 9.671342 46 H 7.397580 4.023472 8.789950 2.144554 7.166082 47 H 10.926258 5.077216 13.163928 3.406425 11.098905 48 H 9.545796 5.889414 11.089638 3.405707 9.021082 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143350 8.076547 7.522088 8.388422 33 H 5.755064 4.908988 6.846537 6.150361 7.016351 34 H 6.962561 6.385365 8.189931 7.704140 8.516608 35 H 6.162557 4.636108 7.099717 5.818029 6.952363 36 H 7.643242 6.328627 8.696043 7.561447 8.660592 37 H 6.466071 5.532124 7.557648 6.772076 7.691289 38 H 6.936979 5.226497 7.792171 6.311358 7.520269 39 H 8.741361 6.936229 9.624957 8.014130 9.302220 40 H 11.144698 10.212318 12.378221 11.543039 12.560931 41 H 11.163365 9.420698 12.093960 10.500015 11.792777 42 H 9.247481 8.547072 10.396216 9.777036 10.636739 43 H 2.923158 4.302694 4.254193 5.302103 5.282166 44 H 9.916589 8.402462 10.679079 9.284977 10.390035 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339925 3.341162 0.000000 34 H 9.893799 2.573859 1.783483 0.000000 35 H 8.200743 3.061796 4.238095 4.687727 0.000000 36 H 9.943486 2.509400 4.736687 4.532745 1.778523 37 H 9.003756 2.491902 4.900987 4.835081 1.775137 38 H 8.697794 4.037876 2.548375 3.499531 3.434281 39 H 10.458412 4.277052 4.511723 4.671527 3.439439 40 H 13.925412 4.518394 6.127529 4.698697 6.488552 41 H 12.943027 5.762700 6.580689 6.223674 5.501801 42 H 11.942060 4.683691 3.643021 2.539146 6.703801 43 H 6.625248 5.171892 4.617353 5.172912 5.919775 44 H 11.413922 6.866889 4.775141 5.184957 7.118376 45 H 4.588771 6.832744 5.972498 6.974441 6.619806 46 H 4.605526 5.574612 4.396589 5.879909 3.792296 47 H 2.671225 8.955804 7.747499 9.034583 8.115530 48 H 2.672553 8.056063 6.631166 8.241815 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791467 0.000000 39 H 3.052550 4.605692 2.415214 0.000000 40 H 5.022564 6.229375 5.996730 4.954909 0.000000 41 H 4.444072 6.216193 4.751084 2.506494 4.295010 42 H 6.219089 6.998007 4.581569 5.354603 4.198449 43 H 6.846023 5.664851 6.588518 8.267680 9.343652 44 H 7.141377 8.294927 3.774561 4.628928 6.596030 45 H 7.947496 6.666695 7.464452 9.246990 11.185469 46 H 5.505028 4.936381 4.298984 5.911017 9.446099 47 H 9.679173 8.465167 8.829140 10.685866 13.288421 48 H 7.813035 7.194293 6.398691 7.991225 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138520 0.000000 43 H 10.425418 7.478806 0.000000 44 H 5.536345 4.164860 9.324049 0.000000 45 H 11.601780 9.278635 2.277370 10.372174 0.000000 46 H 8.396517 7.964861 4.766836 7.606813 4.292403 47 H 13.148083 11.227641 4.714405 11.628745 2.464818 48 H 10.444459 10.192789 6.321577 9.266623 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963983771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000003154 -0.000001660 2 9 0.000000024 -0.000002316 -0.000001063 3 9 0.000000078 0.000001128 -0.000001397 4 8 0.000000049 0.000001472 0.000000399 5 7 -0.000000618 -0.000001213 0.000002017 6 7 -0.000000027 -0.000000202 -0.000000884 7 7 0.000000225 0.000000457 0.000003302 8 7 0.000000033 -0.000000839 0.000004159 9 7 0.000000019 0.000002456 0.000001560 10 6 0.000000014 -0.000000003 -0.000000148 11 6 0.000000079 -0.000000417 -0.000001742 12 6 -0.000000116 -0.000001309 0.000000942 13 6 -0.000000011 0.000000330 -0.000000350 14 6 0.000000161 0.000000995 -0.000002737 15 6 0.000000137 -0.000000833 -0.000001481 16 6 0.000000139 -0.000000758 -0.000001015 17 6 0.000000073 0.000001792 -0.000000456 18 6 0.000000044 -0.000001181 -0.000000802 19 6 -0.000000139 -0.000000614 -0.000001395 20 6 0.000000135 0.000002120 -0.000000683 21 6 -0.000000140 -0.000001887 0.000002850 22 6 -0.000000020 -0.000002405 -0.000001080 23 6 0.000000232 0.000000911 -0.000000931 24 6 0.000000049 -0.000000324 -0.000000258 25 6 -0.000000613 -0.000000382 0.000003804 26 6 -0.000000038 -0.000001029 -0.000000370 27 6 -0.000000021 0.000001216 0.000000218 28 6 -0.000000114 -0.000000361 0.000000215 29 6 0.000000020 0.000001954 0.000000632 30 6 0.000000044 0.000001115 0.000000640 31 6 0.000000113 0.000002149 0.000001058 32 1 0.000000025 -0.000001338 -0.000002214 33 1 -0.000000173 -0.000001225 0.000001386 34 1 -0.000000170 -0.000002415 0.000000541 35 1 0.000000237 0.000001891 -0.000002263 36 1 0.000000249 0.000001417 -0.000003010 37 1 0.000000275 0.000000645 -0.000003874 38 1 0.000000044 0.000001468 0.000001494 39 1 0.000000093 0.000002700 -0.000000014 40 1 0.000000066 -0.000001535 -0.000001556 41 1 0.000000199 0.000003243 -0.000000541 42 1 -0.000000321 -0.000002926 0.000002213 43 1 -0.000000103 -0.000003519 -0.000001059 44 1 -0.000000273 0.000000974 0.000004972 45 1 -0.000000057 -0.000002231 -0.000000780 46 1 0.000000077 0.000001786 0.000000197 47 1 -0.000000034 -0.000000923 0.000000115 48 1 0.000000072 0.000003119 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000066 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= -4.23D-11 DEPred=-3.79D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.00414859D-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= 2.99135050D-03 Quartic linear search produced a step of -0.19301. Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 -0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 -0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 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1.92190 A58 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 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0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.183234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575270 2.611117 2 9 0 -3.549015 -0.892829 1.752686 3 9 0 -6.948402 -0.977032 -1.461329 4 8 0 -0.786721 0.285430 -1.240527 5 7 0 -2.176576 2.001764 0.771954 6 7 0 1.562168 -1.048764 0.241947 7 7 0 -1.970187 2.735666 -0.340501 8 7 0 -3.793262 3.475002 0.761683 9 7 0 8.674541 0.822539 -1.718252 10 6 0 -1.503633 -0.190088 -0.129145 11 6 0 -0.871356 -1.552359 0.278033 12 6 0 -1.367118 0.826951 1.029341 13 6 0 -2.977647 -0.400924 -0.488533 14 6 0 -0.777681 -2.496308 -0.923297 15 6 0 0.491061 -1.368090 0.895011 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427255 -0.257160 -1.801619 18 6 0 2.658346 -0.942787 1.073577 19 6 0 -5.271761 -0.946250 0.173247 20 6 0 -4.761805 -0.448901 -2.146727 21 6 0 -3.273821 2.445873 1.406107 22 6 0 2.401166 -1.189153 2.394517 23 6 0 -5.660468 -0.789924 -1.148811 24 6 0 3.961481 -0.574992 0.488682 25 6 0 -2.963035 3.608047 -0.300694 26 6 0 5.147299 -0.667927 1.228095 27 6 0 4.015774 -0.122107 -0.835236 28 6 0 6.361371 -0.307450 0.665601 29 6 0 5.226182 0.239291 -1.407624 30 6 0 6.402986 0.149088 -0.656888 31 6 0 7.661388 0.522231 -1.245573 32 1 0 -1.530174 -1.985191 1.038830 33 1 0 -0.318858 1.128058 1.100286 34 1 0 -1.690834 0.404720 1.980783 35 1 0 -0.106672 -2.071765 -1.670550 36 1 0 -1.762968 -2.646168 -1.370735 37 1 0 -0.385888 -3.465412 -0.607113 38 1 0 -1.007175 1.226948 -1.351373 39 1 0 -2.700787 0.003011 -2.562543 40 1 0 -5.980663 -1.210166 0.947691 41 1 0 -5.109333 -0.338281 -3.166639 42 1 0 -3.641027 1.995446 2.317829 43 1 0 3.078624 -1.157021 3.234639 44 1 0 -3.084646 4.365027 -1.061754 45 1 0 5.127633 -1.037467 2.247885 46 1 0 3.095196 -0.057256 -1.403569 47 1 0 7.278748 -0.382251 1.238565 48 1 0 5.267620 0.592368 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542649 4.240034 6.293558 0.000000 5 N 4.969735 3.350238 6.052364 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081409 4.854363 7 N 5.886807 4.476618 6.310548 2.866059 1.348617 8 N 7.035490 4.485498 5.892139 4.818869 2.187283 9 N 9.349405 12.822060 15.728345 9.488529 11.195465 10 C 3.804280 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818291 12 C 3.566912 2.870809 6.372482 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829038 14 C 3.956149 4.172807 6.377733 2.799783 5.006340 15 C 1.746748 4.157366 7.813506 2.987872 4.299692 16 C 5.211780 1.353031 3.584286 3.724782 3.277188 17 C 6.212559 3.612753 3.610055 2.753479 3.645575 18 C 2.536693 6.244599 9.935619 4.328057 5.669023 19 C 6.519917 2.337806 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142672 4.605200 21 C 5.809637 3.367905 5.782821 4.225855 1.342880 22 C 1.716806 5.992029 10.115680 5.054757 5.811230 23 C 7.466651 3.589918 1.338451 4.991813 4.860079 24 C 3.983416 7.622747 11.090073 5.126003 6.663007 25 C 7.005416 4.981729 6.184915 4.081594 2.085482 26 C 4.705203 8.715025 12.394940 6.497352 7.808615 27 C 4.970296 8.032271 11.015265 4.836766 6.740852 28 C 6.079881 9.987001 13.495267 7.421594 8.845356 29 C 6.288639 9.395389 12.235310 6.015401 7.915662 30 C 6.759823 10.292422 13.422922 7.214646 8.892856 31 C 8.194242 11.690384 14.688101 8.451429 10.151107 32 H 2.793712 2.403864 6.051808 3.302107 4.047823 33 H 3.273670 3.865686 7.412432 2.531467 2.079010 34 H 3.199755 2.277828 6.434236 3.347908 2.061010 35 H 4.393193 4.995814 6.931918 2.490734 5.181117 36 H 4.824828 4.002489 5.448206 3.092617 5.134731 37 H 3.899068 4.710860 7.070241 3.825009 5.915945 38 H 5.158959 4.537575 6.337807 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343317 3.922841 40 H 6.935432 2.581014 2.606577 5.831135 4.981812 41 H 8.315990 5.190557 2.588100 4.773248 5.439614 42 H 5.661333 2.944484 5.835785 4.871664 2.129410 43 H 2.453882 6.796439 11.073652 6.086762 6.607561 44 H 7.963893 5.981786 6.604988 4.685673 3.126034 45 H 4.432968 8.691971 12.632994 6.992757 8.047780 46 H 4.894650 7.403085 10.085792 3.900423 6.063336 47 H 6.784592 10.851979 14.493274 8.464247 9.762397 48 H 7.113972 9.871681 12.354608 6.178087 8.226025 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902683 12.985829 0.000000 10 C 3.205334 2.970249 4.412353 10.351130 0.000000 11 C 2.485347 4.469583 5.834879 10.037402 1.556069 12 C 3.566373 2.425563 3.601387 10.410774 1.547609 13 C 4.643621 3.297740 4.153441 11.780601 1.531774 14 C 2.987988 5.397710 6.898509 10.049438 2.544865 15 C 1.294501 4.942170 6.467514 8.865515 2.532861 16 C 5.508534 4.078386 4.235184 12.891532 2.562598 17 C 5.449508 3.635233 4.542412 12.150151 2.549900 18 C 1.380016 6.078976 7.825432 6.863330 4.397176 19 C 6.835043 4.972005 4.698902 14.184701 3.855128 20 C 6.786621 4.604025 4.979351 13.503168 3.841003 21 C 6.079025 2.198654 1.320684 12.456331 3.526876 22 C 2.314560 6.480221 7.924105 7.766403 4.755466 23 C 7.359869 5.167332 5.032498 14.436647 4.321898 24 C 2.458056 6.843441 8.752886 5.388561 5.513377 25 C 6.515965 1.322263 1.354852 12.049967 4.072482 26 C 3.737739 8.043852 9.864838 4.831551 6.804802 27 C 2.835348 6.651568 8.744735 4.834892 5.564803 28 C 4.874565 8.926795 10.836639 3.508616 7.905927 29 C 4.219617 7.691447 9.824769 3.511104 6.863620 30 C 5.067176 8.769294 10.818388 2.596150 7.931467 31 C 6.471570 9.923995 11.998206 1.157623 9.260206 32 H 3.327837 4.937880 5.917101 10.937141 2.141790 33 H 3.002259 2.717933 4.206457 9.429672 2.157012 34 H 3.964617 3.301471 3.915743 11.013557 2.200144 35 H 2.736641 5.324764 7.090369 9.246025 2.805020 36 H 4.026037 5.483472 6.792498 11.004286 2.764260 37 H 3.218076 6.405814 7.851951 10.085263 3.493645 38 H 3.784053 2.055598 4.157046 9.697102 1.936053 39 H 5.210007 3.597033 4.929371 11.436019 2.718803 40 H 7.577495 5.771737 5.173984 15.033767 4.716348 41 H 7.525435 5.224026 5.630709 13.908290 4.716928 42 H 6.375715 3.225888 2.152638 13.013028 3.915698 43 H 3.356720 7.309250 8.648350 7.730723 5.766028 44 H 7.252699 2.101675 2.149233 12.298727 4.911052 45 H 4.091021 8.444840 10.107103 5.636526 7.095210 46 H 2.457841 5.881210 8.038409 5.657045 4.773995 47 H 5.840956 9.887247 11.734361 3.484613 8.890318 48 H 4.855248 7.832863 10.030378 3.488475 7.194792 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488807 17 C 3.540496 3.665214 1.395353 3.578474 4.884586 18 C 3.669231 4.397532 5.873518 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878713 5.823144 20 C 4.715153 4.820695 2.436212 4.643479 6.139192 21 C 4.798984 2.529501 3.432438 6.006829 5.383481 22 C 3.914183 4.486463 6.153447 4.777197 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536400 7.009761 5.305167 3.583005 25 C 5.598199 3.471374 4.013396 6.513567 6.174336 26 C 6.157032 6.686688 8.308601 6.563297 4.720353 27 C 5.212391 5.775196 7.007559 5.349935 4.119445 28 C 7.349309 7.819765 9.410527 7.634250 5.969768 29 C 6.575060 7.053776 8.279940 6.615470 5.505195 30 C 7.528947 7.979811 9.398251 7.657093 6.297704 31 C 8.912520 9.315686 10.705811 8.968463 7.718096 32 H 1.095536 2.816882 2.633993 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898701 4.205174 3.013705 35 H 2.156734 4.157006 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724734 38 H 3.224586 2.440770 2.697633 3.754805 3.745021 39 H 3.719524 3.919079 2.131040 3.554161 4.901274 40 H 5.164355 5.043938 3.425743 5.676775 6.473865 41 H 5.594659 5.741794 3.423487 5.334124 6.994421 42 H 4.941535 2.862908 3.749444 6.235343 5.514702 43 H 4.949763 5.344540 7.149273 5.826939 3.494838 44 H 6.458261 4.454274 4.801492 7.240109 7.034432 45 H 6.335084 6.866054 8.578387 6.859836 4.841216 46 H 4.560335 5.158791 6.151002 4.602045 3.712584 47 H 8.289509 8.732522 10.400810 8.605169 6.867503 48 H 7.044921 7.487012 8.529241 6.954253 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394149 4.197551 6.839897 4.125313 4.818344 22 C 6.637259 7.242007 1.368108 7.991674 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742087 1.474970 9.246085 9.113561 25 C 4.527228 4.172301 7.361972 5.128007 4.806478 26 C 9.113407 9.103344 2.508847 10.476020 10.470327 27 C 8.079064 7.506718 2.481873 9.378409 8.881030 28 C 10.306387 10.094895 3.779219 11.661057 11.474068 29 C 9.400933 8.676616 3.761310 10.682297 10.038912 30 C 10.435761 9.905003 4.267204 11.755365 11.279617 31 C 11.788895 11.129898 5.705713 13.093350 12.493634 32 H 2.764007 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472362 3.626686 5.449166 5.724480 34 H 2.942639 4.214239 4.642646 4.232652 5.214966 35 H 4.577622 3.786323 4.055878 5.598617 4.952847 36 H 3.417944 2.943276 5.331434 4.193475 3.797785 37 H 4.595756 4.579261 4.296012 5.552197 5.533389 38 H 3.969434 2.874384 4.901447 5.023340 4.187875 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323628 4.699977 7.061407 3.988997 5.211835 43 H 7.551030 8.276479 2.211949 8.896375 9.535872 44 H 5.402229 4.693548 8.106447 5.875233 5.211902 45 H 9.239824 9.497024 2.735935 10.604708 10.837896 46 H 7.305296 6.537643 2.666694 8.560528 7.901781 47 H 11.245065 11.129998 4.657203 12.608262 12.507580 48 H 9.738719 8.758988 4.631820 10.965080 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763829 8.815016 0.000000 24 C 7.894104 2.538500 9.762657 0.000000 25 C 2.088158 7.684527 5.228536 8.128336 0.000000 26 C 8.980128 3.028773 11.066725 1.400548 9.295089 27 C 8.047132 3.765216 9.704327 1.400289 7.931176 28 C 10.048187 4.410190 12.167559 2.421230 10.159203 29 C 9.221504 4.947469 10.938254 2.420434 8.923961 30 C 10.157350 5.207353 12.109940 2.792413 9.990677 31 C 11.415367 6.621859 13.386670 4.230940 11.103757 32 H 4.775932 4.234029 4.824289 5.696455 5.927202 33 H 3.249918 3.800399 6.104907 4.647121 3.886485 34 H 2.646206 4.410904 5.194182 5.927467 4.133393 35 H 6.317096 4.857266 5.723633 4.842776 6.503505 36 H 5.993531 5.800003 4.322661 6.365259 6.457581 37 H 6.880152 4.686023 5.939096 5.334315 7.534547 38 H 3.771890 5.611242 5.075621 5.596457 3.255602 39 H 4.695330 7.212740 3.374476 7.350501 4.263920 40 H 4.572063 8.505810 2.162048 9.972981 5.820628 41 H 5.659560 9.383925 2.139944 9.782488 5.328577 42 H 1.081186 6.830495 4.884057 8.231103 3.149098 43 H 7.528475 1.079716 9.783717 2.942528 8.467945 44 H 3.131976 8.537497 5.763328 8.743886 1.080287 45 H 9.133820 2.734617 11.312910 2.160692 9.671347 46 H 7.397588 4.023472 8.789958 2.144554 7.166097 47 H 10.926256 5.077215 13.163930 3.406425 11.098915 48 H 9.545805 5.889414 11.089648 3.405707 9.021102 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143350 8.076546 7.522088 8.388422 33 H 5.755065 4.908991 6.846539 6.150365 7.016354 34 H 6.962555 6.385365 8.189927 7.704140 8.516606 35 H 6.162558 4.636106 7.099718 5.818027 6.952363 36 H 7.643243 6.328626 8.696043 7.561445 8.660591 37 H 6.466071 5.532121 7.557648 6.772073 7.691287 38 H 6.936985 5.226506 7.792178 6.311369 7.520278 39 H 8.741370 6.936241 9.624968 8.014143 9.302233 40 H 11.144694 10.212319 12.378218 11.543041 12.560932 41 H 11.163372 9.420709 12.093969 10.500028 11.792789 42 H 9.247473 8.547073 10.396209 9.777038 10.636737 43 H 2.923158 4.302694 4.254193 5.302103 5.282166 44 H 9.916600 8.402478 10.679093 9.284997 10.390054 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339928 3.341165 0.000000 34 H 9.893798 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238093 4.687727 0.000000 36 H 9.943486 2.509401 4.736686 4.532747 1.778523 37 H 9.003754 2.491902 4.900987 4.835081 1.775137 38 H 8.697805 4.037876 2.548371 3.499530 3.434282 39 H 10.458425 4.277052 4.511722 4.671529 3.439444 40 H 13.925414 4.518387 6.127529 4.698699 6.488552 41 H 12.943040 5.762697 6.580689 6.223676 5.501806 42 H 11.942060 4.683696 3.643018 2.539146 6.703808 43 H 6.625248 5.171891 4.617351 5.172902 5.919776 44 H 11.413944 6.866885 4.775141 5.184956 7.118374 45 H 4.588771 6.832743 5.972498 6.974434 6.619808 46 H 4.605526 5.574612 4.396592 5.879910 3.792293 47 H 2.671225 8.955803 7.747500 9.034578 8.115530 48 H 2.672553 8.056063 6.631170 8.241816 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791468 0.000000 39 H 3.052550 4.605694 2.415217 0.000000 40 H 5.022564 6.229370 5.996732 4.954909 0.000000 41 H 4.444072 6.216193 4.751087 2.506493 4.295010 42 H 6.219099 6.998013 4.581572 5.354612 4.198466 43 H 6.846024 5.664855 6.588518 8.267683 9.343642 44 H 7.141369 8.294923 3.774559 4.628919 6.596025 45 H 7.947497 6.666697 7.464456 9.246997 11.185462 46 H 5.505026 4.936377 4.298995 5.911030 9.446102 47 H 9.679173 8.465167 8.829146 10.685877 13.288417 48 H 7.813033 7.194288 6.398704 7.991239 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138533 0.000000 43 H 10.425418 7.478790 0.000000 44 H 5.536335 4.164860 9.324050 0.000000 45 H 11.601785 9.278623 2.277370 10.372182 0.000000 46 H 8.396529 7.964866 4.766836 7.606830 4.292403 47 H 13.148091 11.227633 4.714405 11.628759 2.464818 48 H 10.444474 10.192795 6.321577 9.266647 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890461 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962386228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000120 -0.000002811 -0.000001556 2 9 -0.000000048 -0.000002270 -0.000000998 3 9 0.000000172 0.000001187 -0.000001377 4 8 -0.000000013 0.000001222 0.000000322 5 7 -0.000000338 -0.000001142 0.000002340 6 7 0.000000049 -0.000000066 -0.000000962 7 7 -0.000000362 0.000000064 0.000002888 8 7 -0.000000527 -0.000001465 0.000003643 9 7 0.000000009 0.000002604 0.000001509 10 6 0.000000145 0.000000062 -0.000000163 11 6 0.000000110 -0.000000500 -0.000001738 12 6 -0.000000007 -0.000001240 0.000001055 13 6 0.000000171 0.000000348 -0.000000542 14 6 0.000000222 0.000001003 -0.000002777 15 6 0.000000136 -0.000001111 -0.000001455 16 6 -0.000000066 -0.000000821 -0.000000847 17 6 0.000000010 0.000001769 -0.000000539 18 6 -0.000000090 -0.000000938 -0.000000824 19 6 -0.000000073 -0.000000583 -0.000001346 20 6 0.000000108 0.000002081 -0.000000607 21 6 -0.000000163 -0.000001699 0.000002833 22 6 0.000000013 -0.000002814 -0.000001147 23 6 0.000000197 0.000000895 -0.000001046 24 6 0.000000074 -0.000000309 -0.000000249 25 6 0.000000075 0.000000521 0.000004459 26 6 -0.000000017 -0.000001015 -0.000000362 27 6 0.000000058 0.000001187 0.000000139 28 6 -0.000000093 -0.000000367 0.000000122 29 6 0.000000105 0.000001975 0.000000699 30 6 0.000000067 0.000001208 0.000000580 31 6 -0.000000070 0.000001883 0.000001221 32 1 0.000000061 -0.000001329 -0.000002210 33 1 -0.000000098 -0.000001314 0.000001462 34 1 -0.000000207 -0.000002429 0.000000516 35 1 0.000000225 0.000001895 -0.000002262 36 1 0.000000233 0.000001429 -0.000002999 37 1 0.000000270 0.000000659 -0.000003860 38 1 -0.000000046 0.000001479 0.000001496 39 1 0.000000185 0.000002738 -0.000000008 40 1 0.000000059 -0.000001516 -0.000001559 41 1 0.000000212 0.000003242 -0.000000517 42 1 -0.000000300 -0.000002944 0.000002160 43 1 -0.000000086 -0.000003541 -0.000001054 44 1 -0.000000270 0.000000982 0.000004960 45 1 -0.000000058 -0.000002245 -0.000000803 46 1 0.000000077 0.000001822 0.000000216 47 1 -0.000000047 -0.000000933 0.000000092 48 1 0.000000058 0.000003147 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001453 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 0.000000063 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= 3.73D-11 DEPred=-1.18D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.55056396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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-0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.371933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575291 2.611120 2 9 0 -3.549025 -0.892819 1.752689 3 9 0 -6.948401 -0.977019 -1.461336 4 8 0 -0.786718 0.285417 -1.240523 5 7 0 -2.176567 2.001762 0.771952 6 7 0 1.562164 -1.048767 0.241951 7 7 0 -1.970159 2.735669 -0.340497 8 7 0 -3.793246 3.475008 0.761667 9 7 0 8.674521 0.822578 -1.718259 10 6 0 -1.503632 -0.190096 -0.129140 11 6 0 -0.871359 -1.552368 0.278041 12 6 0 -1.367117 0.826945 1.029345 13 6 0 -2.977646 -0.400928 -0.488530 14 6 0 -0.777689 -2.496320 -0.923287 15 6 0 0.491059 -1.368101 0.895016 16 6 0 -3.933647 -0.747344 0.463660 17 6 0 -3.427249 -0.257169 -1.801619 18 6 0 2.658344 -0.942796 1.073578 19 6 0 -5.271766 -0.946237 0.173245 20 6 0 -4.761799 -0.448904 -2.146730 21 6 0 -3.273818 2.445873 1.406092 22 6 0 2.401170 -1.189176 2.394517 23 6 0 -5.660467 -0.789916 -1.148816 24 6 0 3.961476 -0.574993 0.488681 25 6 0 -2.963000 3.608058 -0.300695 26 6 0 5.147297 -0.667924 1.228091 27 6 0 4.015764 -0.122103 -0.835235 28 6 0 6.361365 -0.307438 0.665596 29 6 0 5.226168 0.239304 -1.407625 30 6 0 6.402974 0.149105 -0.656891 31 6 0 7.661372 0.522259 -1.245577 32 1 0 -1.530177 -1.985196 1.038840 33 1 0 -0.318855 1.128046 1.100296 34 1 0 -1.690840 0.404716 1.980785 35 1 0 -0.106680 -2.071780 -1.670543 36 1 0 -1.762977 -2.646179 -1.370723 37 1 0 -0.385897 -3.465424 -0.607102 38 1 0 -1.007165 1.226937 -1.351368 39 1 0 -2.700777 0.002995 -2.562541 40 1 0 -5.980671 -1.210145 0.947688 41 1 0 -5.109323 -0.338287 -3.166644 42 1 0 -3.641040 1.995442 2.317806 43 1 0 3.078631 -1.157051 3.234636 44 1 0 -3.084596 4.365044 -1.061752 45 1 0 5.127634 -1.037467 2.247880 46 1 0 3.095185 -0.057255 -1.403566 47 1 0 7.278743 -0.382236 1.238558 48 1 0 5.267602 0.592385 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429363 0.000000 3 F 8.723056 4.678975 0.000000 4 O 4.542652 4.240035 6.293555 0.000000 5 N 4.969747 3.350237 6.052365 2.987905 0.000000 6 N 2.561670 5.332064 8.679634 3.081400 4.854352 7 N 5.886812 4.476625 6.310565 2.866062 1.348617 8 N 7.035506 4.485496 5.892138 4.818865 2.187283 9 N 9.349405 12.822057 15.728327 9.488511 11.195434 10 C 3.804285 2.866834 5.660346 1.405436 2.463544 11 C 2.836917 3.127218 6.347197 2.385509 3.818292 12 C 3.566922 2.870808 6.372481 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415932 2.829040 14 C 3.956145 4.172813 6.377732 2.799783 5.006340 15 C 1.746748 4.157376 7.813509 2.987870 4.299692 16 C 5.211792 1.353032 3.584286 3.724781 3.277188 17 C 6.212562 3.612754 3.610054 2.753476 3.645579 18 C 2.536693 6.244607 9.935618 4.328051 5.669018 19 C 6.519930 2.337805 2.341775 4.861210 4.316180 20 C 7.362229 4.107718 2.351574 4.142668 4.605203 21 C 5.809656 3.367897 5.782811 4.225850 1.342881 22 C 1.716806 5.992044 10.115686 5.054757 5.811237 23 C 7.466660 3.589917 1.338451 4.991811 4.860080 24 C 3.983416 7.622753 11.090068 5.125993 6.662993 25 C 7.005426 4.981737 6.184937 4.081596 2.085482 26 C 4.705204 8.715033 12.394937 6.497342 7.808602 27 C 4.970295 8.032272 11.015253 4.836752 6.740832 28 C 6.079881 9.987006 13.495261 7.421581 8.845338 29 C 6.288639 9.395387 12.235296 6.015385 7.915636 30 C 6.759823 10.292423 13.422910 7.214630 8.892832 31 C 8.194242 11.690383 14.688086 8.451412 10.151079 32 H 2.793712 2.403875 6.051815 3.302108 4.047825 33 H 3.273675 3.865684 7.412432 2.531473 2.079010 34 H 3.199774 2.277823 6.434232 3.347909 2.061010 35 H 4.393190 4.995819 6.931913 2.490732 5.181115 36 H 4.824825 4.002493 5.448205 3.092618 5.134732 37 H 3.899061 4.710869 7.070243 3.825008 5.915945 38 H 5.158961 4.537576 6.337808 0.973316 2.544866 39 H 6.411975 4.488120 4.496153 2.343312 3.922845 40 H 6.935447 2.581013 2.606578 5.831134 4.981811 41 H 8.315994 5.190557 2.588100 4.773244 5.439617 42 H 5.661358 2.944464 5.835759 4.871657 2.129410 43 H 2.453882 6.796456 11.073660 6.086764 6.607573 44 H 7.963899 5.981797 6.605020 4.685676 3.126034 45 H 4.432970 8.691982 12.632996 6.992750 8.047772 46 H 4.894649 7.403083 10.085778 3.900408 6.063315 47 H 6.784593 10.851986 14.493269 8.464235 9.762379 48 H 7.113972 9.871676 12.354589 6.178069 8.225996 6 7 8 9 10 6 N 0.000000 7 N 5.209464 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611175 10.902632 12.985786 0.000000 10 C 3.205328 2.970256 4.412352 10.351116 0.000000 11 C 2.485347 4.469587 5.834879 10.037400 1.556069 12 C 3.566367 2.425563 3.601387 10.410756 1.547609 13 C 4.643616 3.297755 4.153441 11.780586 1.531774 14 C 2.987992 5.397716 6.898508 10.049445 2.544864 15 C 1.294501 4.942167 6.467515 8.865513 2.532861 16 C 5.508534 4.078398 4.235183 12.891522 2.562599 17 C 5.449499 3.635253 4.542414 12.150130 2.549900 18 C 1.380016 6.078960 7.825426 6.863329 4.397173 19 C 6.835044 4.972019 4.698901 14.184690 3.855129 20 C 6.786614 4.604045 4.979352 13.503146 3.841003 21 C 6.079018 2.198654 1.320684 12.456302 3.526872 22 C 2.314560 6.480218 7.924115 7.766403 4.755468 23 C 7.359866 5.167349 5.032498 14.436630 4.321898 24 C 2.458056 6.843414 8.752870 5.388560 5.513370 25 C 6.515950 1.322263 1.354851 12.049909 4.072488 26 C 3.737739 8.043823 9.864823 4.831551 6.804796 27 C 2.835347 6.651534 8.744709 4.834891 5.564793 28 C 4.874565 8.926759 10.836616 3.508616 7.905919 29 C 4.219616 7.691406 9.824736 3.511103 6.863608 30 C 5.067175 8.769252 10.818356 2.596150 7.931456 31 C 6.471569 9.923949 11.998168 1.157623 9.260193 32 H 3.327838 4.937887 5.917105 10.937141 2.141791 33 H 3.002250 2.717930 4.206458 9.429654 2.157013 34 H 3.964618 3.301471 3.915743 11.013548 2.200144 35 H 2.736644 5.324767 7.090364 9.246030 2.805019 36 H 4.026040 5.483482 6.792496 11.004291 2.764260 37 H 3.218083 6.405819 7.851951 10.085277 3.493644 38 H 3.784038 2.055600 4.157040 9.697070 1.936054 39 H 5.209994 3.597053 4.929373 11.435993 2.718802 40 H 7.577497 5.771748 5.173982 15.033759 4.716348 41 H 7.525426 5.224047 5.630711 13.908264 4.716928 42 H 6.375713 3.225888 2.152638 13.013012 3.915691 43 H 3.356719 7.309250 8.648366 7.730723 5.766032 44 H 7.252680 2.101676 2.149233 12.298655 4.911060 45 H 4.091022 8.444817 10.107094 5.636526 7.095206 46 H 2.457839 5.881178 8.038382 5.657043 4.773984 47 H 5.840956 9.887211 11.734338 3.484615 8.890311 48 H 4.855246 7.832818 10.030338 3.488473 7.194778 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171770 3.063570 1.393057 3.865568 4.488812 17 C 3.540494 3.665215 1.395354 3.578469 4.884583 18 C 3.669231 4.397530 5.873516 4.266992 2.215827 19 C 4.443192 4.373027 2.449141 4.878716 5.823150 20 C 4.715153 4.820696 2.436212 4.643475 6.139191 21 C 4.798983 2.529501 3.432432 6.006825 5.383484 22 C 3.914182 4.486471 6.153451 4.777195 2.434962 23 C 5.054978 5.078531 2.790128 5.177277 6.507904 24 C 4.935172 5.536393 7.009755 5.305171 3.583004 25 C 5.598204 3.471375 4.013411 6.513574 6.174335 26 C 6.157033 6.686682 8.308596 6.563300 4.720353 27 C 5.212390 5.775184 7.007548 5.349939 4.119444 28 C 7.349309 7.819755 9.410520 7.634255 5.969768 29 C 6.575058 7.053761 8.279928 6.615476 5.505194 30 C 7.528946 7.979798 9.398240 7.657099 6.297703 31 C 8.912519 9.315671 10.705798 8.968469 7.718095 32 H 1.095536 2.816881 2.633996 2.162737 2.118228 33 H 2.857618 1.092954 3.454172 4.176296 2.632271 34 H 2.720490 1.090097 2.898698 4.205174 3.013712 35 H 2.156734 4.157006 3.525811 1.090357 2.726637 36 H 2.170214 4.240238 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440769 2.697635 3.754805 3.745016 39 H 3.719520 3.919080 2.131040 3.554153 4.901268 40 H 5.164360 5.043936 3.425743 5.676779 6.473872 41 H 5.594657 5.741794 3.423487 5.334118 6.994418 42 H 4.941531 2.862908 3.749427 6.235334 5.514707 43 H 4.949763 5.344551 7.149279 5.826935 3.494838 44 H 6.458268 4.454275 4.801512 7.240118 7.034430 45 H 6.335086 6.866051 8.578385 6.859839 4.841217 46 H 4.560332 5.158779 6.150990 4.602049 3.712582 47 H 8.289509 8.732513 10.400803 8.605174 6.867503 48 H 7.044918 7.486995 8.529225 6.954259 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623031 6.765448 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103877 2.426868 0.000000 21 C 3.394140 4.197545 6.839897 4.125303 4.818336 22 C 6.637268 7.242007 1.368108 7.991684 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897044 7.742076 1.474970 9.246084 9.113551 25 C 4.527242 4.172323 7.361957 5.128023 4.806502 26 C 9.113408 9.103334 2.508848 10.476021 10.470318 27 C 8.079059 7.506702 2.481873 9.378403 8.881015 28 C 10.306385 10.094882 3.779219 11.661055 11.474056 29 C 9.400925 8.676598 3.761310 10.682288 10.038894 30 C 10.435756 9.904986 4.267204 11.755359 11.279601 31 C 11.788887 11.129879 5.705713 13.093342 12.493615 32 H 2.764015 3.827946 4.316424 3.978464 4.790765 33 H 4.121786 4.472364 3.626681 5.449165 5.724482 34 H 2.942634 4.214236 4.642652 4.232648 5.214962 35 H 4.577623 3.786314 4.055879 5.598617 4.952839 36 H 3.417945 2.943271 5.331435 4.193476 3.797781 37 H 4.595761 4.579257 4.296014 5.552202 5.533386 38 H 3.969435 2.874388 4.901435 5.023341 4.187878 39 H 3.352741 1.083720 6.544926 3.872409 2.150564 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323605 4.699960 7.061415 3.988970 5.211814 43 H 7.551041 8.276481 2.211949 8.896386 9.535875 44 H 5.402247 4.693577 8.106427 5.875256 5.211936 45 H 9.239829 9.497017 2.735936 10.604714 10.837891 46 H 7.305288 6.537626 2.666694 8.560519 7.901764 47 H 11.245064 11.129986 4.657203 12.608262 12.507569 48 H 9.738708 8.758967 4.631820 10.965067 10.087345 21 22 23 24 25 21 C 0.000000 22 C 6.811465 0.000000 23 C 4.763820 8.815021 0.000000 24 C 7.894096 2.538500 9.762652 0.000000 25 C 2.088158 7.684526 5.228557 8.128309 0.000000 26 C 8.980122 3.028773 11.066721 1.400548 9.295059 27 C 8.047115 3.765216 9.704316 1.400289 7.931140 28 C 10.048175 4.410190 12.167552 2.421230 10.159165 29 C 9.221481 4.947469 10.938240 2.420434 8.923916 30 C 10.157330 5.207353 12.109928 2.792412 9.990631 31 C 11.415342 6.621859 13.386656 4.230939 11.103704 32 H 4.775933 4.234028 4.824295 5.696455 5.927211 33 H 3.249921 3.800403 6.104908 4.647112 3.886482 34 H 2.646207 4.410920 5.194178 5.927468 4.133394 35 H 6.317090 4.857263 5.723628 4.842779 6.503507 36 H 5.993525 5.800001 4.322659 6.365262 6.457592 37 H 6.880150 4.686018 5.939097 5.334321 7.534553 38 H 3.771884 5.611239 5.075623 5.596439 3.255602 39 H 4.695325 7.212736 3.374477 7.350486 4.263941 40 H 4.572052 8.505823 2.162048 9.972983 5.820642 41 H 5.659554 9.383924 2.139944 9.782476 5.328603 42 H 1.081186 6.830518 4.884032 8.231104 3.149098 43 H 7.528496 1.079716 9.783725 2.942529 8.467948 44 H 3.131976 8.537493 5.763359 8.743852 1.080287 45 H 9.133820 2.734616 11.312911 2.160692 9.671324 46 H 7.397569 4.023473 8.789944 2.144554 7.166062 47 H 10.926244 5.077215 13.163925 3.406425 11.098876 48 H 9.545777 5.889414 11.089630 3.405707 9.021051 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143349 8.076548 7.522087 8.388423 33 H 5.755055 4.908979 6.846526 6.150350 7.016339 34 H 6.962558 6.385361 8.189927 7.704134 8.516602 35 H 6.162561 4.636110 7.099722 5.818032 6.952368 36 H 7.643246 6.328629 8.696047 7.561450 8.660596 37 H 6.466079 5.532130 7.557657 6.772084 7.691298 38 H 6.936967 5.226482 7.792155 6.311341 7.520251 39 H 8.741355 6.936221 9.624950 8.014121 9.302211 40 H 11.144698 10.212314 12.378220 11.543035 12.560928 41 H 11.163360 9.420691 12.093954 10.500007 11.792769 42 H 9.247478 8.547064 10.396209 9.777026 10.636729 43 H 2.923157 4.302695 4.254192 5.302104 5.282167 44 H 9.916562 8.402435 10.679045 9.284943 10.389998 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339911 3.341161 0.000000 34 H 9.893791 2.573860 1.783483 0.000000 35 H 8.200748 3.061796 4.238095 4.687728 0.000000 36 H 9.943491 2.509400 4.736687 4.532745 1.778523 37 H 9.003766 2.491902 4.900986 4.835082 1.775137 38 H 8.697775 4.037876 2.548373 3.499529 3.434280 39 H 10.458402 4.277050 4.511726 4.671527 3.439432 40 H 13.925408 4.518397 6.127527 4.698693 6.488553 41 H 12.943018 5.762699 6.580691 6.223673 5.501796 42 H 11.942047 4.683692 3.643023 2.539148 6.703799 43 H 6.625248 5.171891 4.617357 5.172921 5.919773 44 H 11.413879 6.866896 4.775136 5.184957 7.118378 45 H 4.588771 6.832746 5.972490 6.974441 6.619810 46 H 4.605526 5.574610 4.396581 5.879905 3.792298 47 H 2.671226 8.955805 7.747488 9.034579 8.115534 48 H 2.672553 8.056062 6.631155 8.241808 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946221 4.791467 0.000000 39 H 3.052544 4.605685 2.415222 0.000000 40 H 5.022566 6.229378 5.996732 4.954909 0.000000 41 H 4.444067 6.216188 4.751091 2.506494 4.295010 42 H 6.219084 6.998006 4.581565 5.354599 4.198438 43 H 6.846021 5.664847 6.588518 8.267680 9.343656 44 H 7.141386 8.294933 3.774561 4.628948 6.596046 45 H 7.947501 6.666703 7.464441 9.246985 11.185471 46 H 5.505028 4.936385 4.298970 5.911009 9.446095 47 H 9.679178 8.465177 8.829124 10.685859 13.288420 48 H 7.813037 7.194300 6.398673 7.991214 11.882539 41 42 43 44 45 41 H 0.000000 42 H 6.138513 0.000000 43 H 10.425419 7.478821 0.000000 44 H 5.536372 4.164860 9.324047 0.000000 45 H 11.601777 9.278635 2.277367 10.372151 0.000000 46 H 8.396510 7.964854 4.766838 7.606790 4.292403 47 H 13.148077 11.227635 4.714404 11.628710 2.464818 48 H 10.444449 10.192776 6.321578 9.266587 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890448 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963216005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000018 -0.000003204 -0.000001762 2 9 -0.000000012 -0.000002285 -0.000001259 3 9 0.000000012 0.000001123 -0.000001396 4 8 0.000000134 0.000001568 0.000000490 5 7 -0.000000307 -0.000001248 0.000002014 6 7 0.000000049 -0.000000280 -0.000000934 7 7 0.000000163 0.000000467 0.000003578 8 7 0.000000050 -0.000000630 0.000004205 9 7 0.000000053 0.000002465 0.000001573 10 6 -0.000000202 -0.000000005 -0.000000118 11 6 0.000000062 -0.000000301 -0.000001701 12 6 -0.000000078 -0.000001314 0.000001020 13 6 -0.000000204 0.000000305 -0.000000400 14 6 0.000000191 0.000000942 -0.000002759 15 6 -0.000000075 -0.000000852 -0.000001317 16 6 0.000000248 -0.000000820 -0.000001108 17 6 0.000000264 0.000001811 -0.000000111 18 6 0.000000100 -0.000001213 -0.000000814 19 6 0.000000157 -0.000000603 -0.000001138 20 6 0.000000201 0.000002136 -0.000000736 21 6 -0.000000113 -0.000001958 0.000002711 22 6 -0.000000105 -0.000002311 -0.000001107 23 6 0.000000063 0.000000894 -0.000001068 24 6 -0.000000096 -0.000000325 -0.000000424 25 6 -0.000000831 -0.000000483 0.000003650 26 6 -0.000000027 -0.000001020 -0.000000353 27 6 0.000000032 0.000001190 0.000000233 28 6 0.000000054 -0.000000318 0.000000079 29 6 -0.000000023 0.000001951 0.000000696 30 6 -0.000000011 0.000001119 0.000000736 31 6 0.000000101 0.000002102 0.000001035 32 1 0.000000062 -0.000001279 -0.000002270 33 1 -0.000000252 -0.000001270 0.000001365 34 1 -0.000000106 -0.000002390 0.000000426 35 1 0.000000233 0.000001878 -0.000002257 36 1 0.000000284 0.000001405 -0.000002996 37 1 0.000000283 0.000000624 -0.000003879 38 1 0.000000019 0.000001429 0.000001439 39 1 0.000000046 0.000002711 -0.000000016 40 1 -0.000000000 -0.000001548 -0.000001595 41 1 0.000000150 0.000003248 -0.000000590 42 1 -0.000000307 -0.000002943 0.000002235 43 1 -0.000000102 -0.000003492 -0.000001007 44 1 -0.000000261 0.000000963 0.000004955 45 1 -0.000000055 -0.000002239 -0.000000730 46 1 0.000000089 0.000001807 0.000000251 47 1 -0.000000051 -0.000000934 0.000000078 48 1 0.000000099 0.000003128 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000091 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.00D-11 DEPred=-1.37D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.83173635D-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= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85798 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00001 0.00001 0.00652 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00001 -0.00001 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79970 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32432 0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02913 -0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 -0.00000 0.00000 -0.00001 -0.00001 0.01534 D10 -1.02245 0.00000 0.00000 0.00002 0.00002 -1.02243 D11 1.05203 0.00000 0.00000 0.00002 0.00002 1.05204 D12 3.12374 0.00000 0.00000 0.00002 0.00002 3.12376 D13 1.96210 0.00000 0.00000 0.00003 0.00003 1.96213 D14 -2.24661 0.00000 0.00000 0.00003 0.00003 -2.24658 D15 -0.17490 0.00000 0.00000 0.00003 0.00003 -0.17487 D16 -0.02136 -0.00000 0.00000 0.00000 0.00000 -0.02135 D17 3.12524 0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01892 -0.00000 0.00000 -0.00001 -0.00001 -3.01892 D19 0.12769 0.00000 0.00000 -0.00001 -0.00001 0.12768 D20 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00420 D21 3.13471 -0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D23 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13398 D24 -0.00489 0.00000 0.00000 0.00001 0.00001 -0.00488 D25 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D26 0.01694 0.00000 0.00000 0.00001 0.00001 0.01694 D27 -3.12995 0.00000 0.00000 0.00001 0.00001 -3.12994 D28 -0.00737 -0.00000 0.00000 -0.00001 -0.00001 -0.00738 D29 3.13990 -0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90657 -0.00000 0.00000 0.00000 0.00000 -0.90657 D31 1.24124 -0.00000 0.00000 0.00000 0.00000 1.24125 D32 -2.99130 -0.00000 0.00000 0.00000 0.00000 -2.99130 D33 -2.97252 0.00000 0.00000 0.00000 0.00000 -2.97252 D34 -0.82471 0.00000 0.00000 0.00001 0.00001 -0.82470 D35 1.22593 0.00000 0.00000 0.00000 0.00000 1.22594 D36 1.18726 0.00000 0.00000 0.00000 0.00000 1.18726 D37 -2.94812 0.00000 0.00000 0.00001 0.00001 -2.94811 D38 -0.89748 0.00000 0.00000 0.00001 0.00001 -0.89747 D39 1.29234 0.00000 0.00000 0.00001 0.00001 1.29234 D40 -0.78825 0.00000 0.00000 0.00001 0.00001 -0.78824 D41 -2.89775 0.00000 0.00000 0.00001 0.00001 -2.89774 D42 -2.94359 0.00000 0.00000 0.00001 0.00001 -2.94358 D43 1.25901 0.00000 0.00000 0.00001 0.00001 1.25901 D44 -0.85049 0.00000 0.00000 0.00001 0.00001 -0.85049 D45 -0.83229 -0.00000 0.00000 0.00000 0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 0.00001 0.00001 -2.91288 D47 1.26080 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 -0.00000 0.00000 -0.00001 -0.00001 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92686 -0.00000 0.00000 -0.00001 -0.00001 -0.92687 D53 2.21864 -0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 -0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 -0.00001 -0.00001 1.86289 D64 -1.27582 -0.00000 0.00000 -0.00001 -0.00001 -1.27583 D65 -2.26158 0.00000 0.00000 -0.00000 -0.00000 -2.26158 D66 0.88289 -0.00000 0.00000 -0.00001 -0.00001 0.88288 D67 -0.17224 0.00000 0.00000 -0.00001 -0.00001 -0.17225 D68 2.97222 -0.00000 0.00000 -0.00001 -0.00001 2.97221 D69 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D70 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D71 -3.13639 -0.00000 0.00000 -0.00000 -0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 -0.00000 -0.00000 3.13810 D74 0.00600 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D75 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D76 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D78 -0.00262 0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00615 0.00000 0.00000 0.00001 0.00001 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00001 0.00001 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00001 -0.00001 -2.95247 D90 0.18956 -0.00000 0.00000 -0.00001 -0.00001 0.18955 D91 0.19921 -0.00000 0.00000 -0.00001 -0.00001 0.19920 D92 -2.94195 -0.00000 0.00000 -0.00001 -0.00001 -2.94196 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.101526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575275 2.611112 2 9 0 -3.549011 -0.892832 1.752683 3 9 0 -6.948403 -0.977042 -1.461326 4 8 0 -0.786724 0.285437 -1.240530 5 7 0 -2.176581 2.001765 0.771955 6 7 0 1.562169 -1.048758 0.241945 7 7 0 -1.970202 2.735664 -0.340505 8 7 0 -3.793260 3.475011 0.761700 9 7 0 8.674548 0.822526 -1.718249 10 6 0 -1.503634 -0.190084 -0.129148 11 6 0 -0.871355 -1.552355 0.278027 12 6 0 -1.367120 0.826954 1.029339 13 6 0 -2.977648 -0.400923 -0.488535 14 6 0 -0.777679 -2.496302 -0.923304 15 6 0 0.491061 -1.368086 0.895007 16 6 0 -3.933641 -0.747353 0.463657 17 6 0 -3.427258 -0.257159 -1.801621 18 6 0 2.658346 -0.942786 1.073576 19 6 0 -5.271760 -0.946256 0.173247 20 6 0 -4.761808 -0.448903 -2.146727 21 6 0 -3.273815 2.445882 1.406120 22 6 0 2.401165 -1.189156 2.394515 23 6 0 -5.660469 -0.789930 -1.148811 24 6 0 3.961482 -0.574992 0.488683 25 6 0 -2.963047 3.608047 -0.300689 26 6 0 5.147298 -0.667915 1.228101 27 6 0 4.015780 -0.122120 -0.835239 28 6 0 6.361372 -0.307442 0.665608 29 6 0 5.226188 0.239275 -1.407627 30 6 0 6.402990 0.149082 -0.656885 31 6 0 7.661393 0.522222 -1.245570 32 1 0 -1.530173 -1.985189 1.038823 33 1 0 -0.318860 1.128063 1.100283 34 1 0 -1.690833 0.404720 1.980781 35 1 0 -0.106671 -2.071756 -1.670557 36 1 0 -1.762966 -2.646164 -1.370742 37 1 0 -0.385883 -3.465405 -0.607122 38 1 0 -1.007181 1.226955 -1.351376 39 1 0 -2.700792 0.003015 -2.562545 40 1 0 -5.980660 -1.210175 0.947692 41 1 0 -5.109338 -0.338284 -3.166639 42 1 0 -3.641012 1.995458 2.317848 43 1 0 3.078623 -1.157028 3.234638 44 1 0 -3.084665 4.365025 -1.061750 45 1 0 5.127629 -1.037443 2.247895 46 1 0 3.095204 -0.057277 -1.403577 47 1 0 7.278746 -0.382235 1.238577 48 1 0 5.267630 0.592341 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542652 4.240033 6.293560 0.000000 5 N 4.969739 3.350237 6.052365 2.987906 0.000000 6 N 2.561670 5.332054 8.679638 3.081412 4.854364 7 N 5.886814 4.476613 6.310540 2.866056 1.348616 8 N 7.035492 4.485505 5.892160 4.818876 2.187283 9 N 9.349406 12.822060 15.728352 9.488537 11.195478 10 C 3.804282 2.866830 5.660346 1.405436 2.463543 11 C 2.836917 3.127207 6.347192 2.385509 3.818291 12 C 3.566916 2.870808 6.372483 2.404663 1.449709 13 C 4.982555 2.364633 4.128575 2.415934 2.829037 14 C 3.956148 4.172806 6.377732 2.799784 5.006340 15 C 1.746748 4.157362 7.813504 2.987874 4.299692 16 C 5.211777 1.353031 3.584286 3.724782 3.277187 17 C 6.212559 3.612752 3.610055 2.753481 3.645575 18 C 2.536693 6.244595 9.935619 4.328062 5.669027 19 C 6.519913 2.337806 2.341775 4.861212 4.316180 20 C 7.362223 4.107718 2.351574 4.142674 4.605200 21 C 5.809637 3.367915 5.782841 4.225861 1.342880 22 C 1.716806 5.992024 10.115678 5.054761 5.811234 23 C 7.466648 3.589917 1.338452 4.991815 4.860079 24 C 3.983416 7.622744 11.090076 5.126009 6.663013 25 C 7.005422 4.981727 6.184915 4.081596 2.085482 26 C 4.705203 8.715020 12.394941 6.497356 7.808615 27 C 4.970296 8.032273 11.015270 4.836776 6.740867 28 C 6.079881 9.986997 13.495270 7.421599 8.845359 29 C 6.288640 9.395390 12.235317 6.015410 7.915677 30 C 6.759823 10.292421 13.422927 7.214653 8.892866 31 C 8.194243 11.690384 14.688107 8.451436 10.151118 32 H 2.793712 2.403861 6.051803 3.302107 4.047822 33 H 3.273678 3.865685 7.412432 2.531466 2.079010 34 H 3.199757 2.277827 6.434237 3.347907 2.061010 35 H 4.393194 4.995813 6.931917 2.490734 5.181116 36 H 4.824826 4.002489 5.448205 3.092619 5.134732 37 H 3.899064 4.710859 7.070239 3.825009 5.915944 38 H 5.158965 4.537574 6.337808 0.973316 2.544869 39 H 6.411979 4.488119 4.496153 2.343319 3.922842 40 H 6.935426 2.581014 2.606578 5.831135 4.981812 41 H 8.315990 5.190556 2.588100 4.773250 5.439615 42 H 5.661330 2.944503 5.835816 4.871672 2.129410 43 H 2.453881 6.796434 11.073650 6.086767 6.607568 44 H 7.963899 5.981782 6.604984 4.685673 3.126034 45 H 4.432968 8.691964 12.632994 6.992760 8.047774 46 H 4.894651 7.403089 10.085799 3.900436 6.063358 47 H 6.784592 10.851974 14.493276 8.464251 9.762397 48 H 7.113973 9.871684 12.354617 6.178098 8.226045 6 7 8 9 10 6 N 0.000000 7 N 5.209485 0.000000 8 N 7.029598 2.255001 0.000000 9 N 7.611176 10.902705 12.985841 0.000000 10 C 3.205336 2.970245 4.412359 10.351136 0.000000 11 C 2.485347 4.469580 5.834884 10.037402 1.556069 12 C 3.566373 2.425563 3.601387 10.410781 1.547609 13 C 4.643622 3.297732 4.153453 11.780607 1.531774 14 C 2.987989 5.397706 6.898518 10.049435 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508532 4.078379 4.235196 12.891535 2.562597 17 C 5.449511 3.635225 4.542429 12.150160 2.549901 18 C 1.380016 6.078986 7.825433 6.863330 4.397179 19 C 6.835042 4.971998 4.698919 14.184705 3.855128 20 C 6.786623 4.604017 4.979371 13.503177 3.841004 21 C 6.079025 2.198654 1.320684 12.456338 3.526883 22 C 2.314559 6.480231 7.924105 7.766403 4.755468 23 C 7.359870 5.167324 5.032518 14.436654 4.321898 24 C 2.458056 6.843454 8.752890 5.388561 5.513380 25 C 6.515970 1.322263 1.354851 12.049989 4.072482 26 C 3.737740 8.043859 9.864833 4.831550 6.804803 27 C 2.835346 6.651591 8.744750 4.834893 5.564810 28 C 4.874566 8.926806 10.836638 3.508616 7.905929 29 C 4.219616 7.691472 9.824786 3.511104 6.863626 30 C 5.067176 8.769312 10.818396 2.596150 7.931472 31 C 6.471570 9.924016 11.998215 1.157623 9.260211 32 H 3.327837 4.937876 5.917106 10.937141 2.141790 33 H 3.002260 2.717936 4.206454 9.429680 2.157012 34 H 3.964615 3.301471 3.915742 11.013561 2.200144 35 H 2.736643 5.324760 7.090376 9.246024 2.805020 36 H 4.026038 5.483467 6.792510 11.004284 2.764261 37 H 3.218075 6.405810 7.851959 10.085255 3.493645 38 H 3.784058 2.055595 4.157052 9.697115 1.936054 39 H 5.210012 3.597026 4.929386 11.436031 2.718804 40 H 7.577492 5.771730 5.174000 15.033770 4.716347 41 H 7.525438 5.224018 5.630730 13.908301 4.716929 42 H 6.375713 3.225888 2.152638 13.013027 3.915708 43 H 3.356719 7.309263 8.648351 7.730725 5.766031 44 H 7.252704 2.101676 2.149233 12.298755 4.911051 45 H 4.091023 8.444841 10.107090 5.636525 7.095210 46 H 2.457839 5.881239 8.038433 5.657045 4.774004 47 H 5.840957 9.887255 11.734354 3.484613 8.890320 48 H 4.855246 7.832893 10.030402 3.488476 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171764 3.063571 1.393056 3.865564 4.488804 17 C 3.540495 3.665215 1.395353 3.578474 4.884586 18 C 3.669232 4.397535 5.873520 4.266991 2.215828 19 C 4.443185 4.373028 2.449141 4.878712 5.823142 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798989 2.529501 3.432452 6.006837 5.383482 22 C 3.914183 4.486466 6.153448 4.777196 2.434962 23 C 5.054974 5.078532 2.790128 5.177277 6.507901 24 C 4.935173 5.536403 7.009764 5.305166 3.583005 25 C 5.598199 3.471374 4.013395 6.513568 6.174338 26 C 6.157034 6.686687 8.308603 6.563299 4.720354 27 C 5.212391 5.775206 7.007565 5.349929 4.119445 28 C 7.349310 7.819766 9.410530 7.634251 5.969769 29 C 6.575059 7.053786 8.279947 6.615465 5.505195 30 C 7.528947 7.979817 9.398256 7.657091 6.297704 31 C 8.912520 9.315693 10.705816 8.968460 7.718096 32 H 1.095536 2.816882 2.633990 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176296 2.632275 34 H 2.720488 1.090097 2.898702 4.205174 3.013704 35 H 2.156734 4.157005 3.525815 1.090357 2.726638 36 H 2.170214 4.240240 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724733 38 H 3.224587 2.440770 2.697632 3.754805 3.745024 39 H 3.719524 3.919080 2.131040 3.554161 4.901276 40 H 5.164352 5.043937 3.425743 5.676774 6.473861 41 H 5.594657 5.741794 3.423487 5.334123 6.994421 42 H 4.941543 2.862908 3.749464 6.235355 5.514702 43 H 4.949763 5.344544 7.149274 5.826937 3.494838 44 H 6.458260 4.454275 4.801488 7.240108 7.034435 45 H 6.335087 6.866048 8.578387 6.859842 4.841218 46 H 4.560333 5.158806 6.151010 4.602035 3.712582 47 H 8.289510 8.732521 10.400812 8.605172 6.867504 48 H 7.044919 7.487025 8.529249 6.954245 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765457 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394164 4.197568 6.839896 4.125331 4.818363 22 C 6.637257 7.242009 1.368108 7.991671 8.513462 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742092 1.474970 9.246085 9.113565 25 C 4.527227 4.172302 7.361980 5.128006 4.806479 26 C 9.113405 9.103348 2.508848 10.476018 10.470330 27 C 8.079068 7.506726 2.481873 9.378413 8.881038 28 C 10.306386 10.094900 3.779219 11.661057 11.474073 29 C 9.400937 8.676624 3.761310 10.682301 10.038921 30 C 10.435764 9.905010 4.267204 11.755368 11.279624 31 C 11.788898 11.129906 5.705714 13.093354 12.493642 32 H 2.764003 3.827942 4.316423 3.978451 4.790758 33 H 4.121786 4.472362 3.626691 5.449166 5.724481 34 H 2.942639 4.214239 4.642645 4.232652 5.214966 35 H 4.577621 3.786323 4.055880 5.598617 4.952847 36 H 3.417944 2.943276 5.331434 4.193474 3.797784 37 H 4.595755 4.579261 4.296008 5.552196 5.533388 38 H 3.969433 2.874384 4.901454 5.023340 4.187876 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323653 4.700000 7.061402 3.989026 5.211863 43 H 7.551027 8.276481 2.211949 8.896371 9.535873 44 H 5.402224 4.693544 8.106457 5.875228 5.211898 45 H 9.239820 9.497027 2.735936 10.604705 10.837898 46 H 7.305302 6.537653 2.666694 8.560534 7.901790 47 H 11.245063 11.130003 4.657203 12.608261 12.507584 48 H 9.738725 8.758998 4.631820 10.965086 10.087377 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763850 8.815014 0.000000 24 C 7.894105 2.538500 9.762659 0.000000 25 C 2.088158 7.684534 5.228536 8.128347 0.000000 26 C 8.980120 3.028772 11.066726 1.400548 9.295093 27 C 8.047143 3.765217 9.704333 1.400289 7.931199 28 C 10.048182 4.410190 12.167561 2.421230 10.159211 29 C 9.221515 4.947470 10.938261 2.420434 8.923986 30 C 10.157354 5.207353 12.109945 2.792413 9.990694 31 C 11.415371 6.621860 13.386677 4.230940 11.103777 32 H 4.775937 4.234028 4.824285 5.696455 5.927201 33 H 3.249914 3.800405 6.104908 4.647126 3.886485 34 H 2.646206 4.410904 5.194182 5.927467 4.133393 35 H 6.317103 4.857267 5.723632 4.842777 6.503506 36 H 5.993543 5.800002 4.322660 6.365259 6.457582 37 H 6.880160 4.686019 5.939095 5.334310 7.534547 38 H 3.771895 5.611249 5.075622 5.596467 3.255604 39 H 4.695344 7.212745 3.374476 7.350509 4.263922 40 H 4.572080 8.505805 2.162048 9.972980 5.820627 41 H 5.659580 9.383926 2.139944 9.782494 5.328579 42 H 1.081186 6.830487 4.884087 8.231098 3.149098 43 H 7.528472 1.079716 9.783716 2.942529 8.467954 44 H 3.131976 8.537507 5.763324 8.743900 1.080287 45 H 9.133805 2.734615 11.312909 2.160692 9.671344 46 H 7.397608 4.023474 8.789965 2.144554 7.166127 47 H 10.926246 5.077215 13.163932 3.406425 11.098919 48 H 9.545824 5.889415 11.089656 3.405707 9.021133 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755064 4.909003 6.846540 6.150376 7.016361 34 H 6.962551 6.385371 8.189924 7.704146 8.516608 35 H 6.162563 4.636101 7.099722 5.818022 6.952362 36 H 7.643246 6.328622 8.696045 7.561441 8.660590 37 H 6.466073 5.532109 7.557647 6.772061 7.691281 38 H 6.936991 5.226522 7.792186 6.311384 7.520290 39 H 8.741377 6.936251 9.624976 8.014155 9.302243 40 H 11.144690 10.212321 12.378216 11.543044 12.560933 41 H 11.163377 9.420718 12.093976 10.500038 11.792798 42 H 9.247460 8.547079 10.396198 9.777044 10.636735 43 H 2.923156 4.302697 4.254192 5.302106 5.282168 44 H 9.916608 8.402505 10.679106 9.285027 10.390076 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339935 3.341167 0.000000 34 H 9.893801 2.573861 1.783483 0.000000 35 H 8.200741 3.061796 4.238092 4.687726 0.000000 36 H 9.943484 2.509399 4.736686 4.532748 1.778523 37 H 9.003746 2.491902 4.900987 4.835081 1.775137 38 H 8.697818 4.037876 2.548371 3.499531 3.434281 39 H 10.458436 4.277050 4.511723 4.671530 3.439445 40 H 13.925416 4.518382 6.127529 4.698698 6.488551 41 H 12.943050 5.762693 6.580689 6.223677 5.501806 42 H 11.942058 4.683705 3.643012 2.539145 6.703818 43 H 6.625250 5.171891 4.617359 5.172903 5.919777 44 H 11.413969 6.866882 4.775142 5.184956 7.118373 45 H 4.588771 6.832746 5.972493 6.974426 6.619817 46 H 4.605526 5.574610 4.396610 5.879921 3.792283 47 H 2.671225 8.955804 7.747499 9.034573 8.115536 48 H 2.672553 8.056062 6.631185 8.241826 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791468 0.000000 39 H 3.052550 4.605694 2.415218 0.000000 40 H 5.022564 6.229369 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751088 2.506493 4.295010 42 H 6.219117 6.998024 4.581579 5.354632 4.198495 43 H 6.846022 5.664850 6.588527 8.267688 9.343636 44 H 7.141368 8.294922 3.774560 4.628917 6.596021 45 H 7.947504 6.666704 7.464459 9.247003 11.185457 46 H 5.505018 4.936359 4.299016 5.911042 9.446107 47 H 9.679177 8.465169 8.829152 10.685884 13.288413 48 H 7.813026 7.194272 6.398723 7.991252 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425420 7.478781 0.000000 44 H 5.536331 4.164860 9.324062 0.000000 45 H 11.601789 9.278602 2.277364 10.372183 0.000000 46 H 8.396539 7.964881 4.766840 7.606864 4.292403 47 H 13.148098 11.227616 4.714404 11.628768 2.464818 48 H 10.444485 10.192807 6.321580 9.266684 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956138983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2306 2042. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000163 -0.000002587 -0.000001524 2 9 -0.000000095 -0.000002287 -0.000000933 3 9 0.000000252 0.000001190 -0.000001353 4 8 -0.000000115 0.000001094 0.000000260 5 7 0.000000105 -0.000000851 0.000002485 6 7 -0.000000009 -0.000000074 -0.000000958 7 7 -0.000000854 -0.000000337 0.000002874 8 7 -0.000000879 -0.000001517 0.000003214 9 7 -0.000000083 0.000002657 0.000001545 10 6 0.000000215 0.000000050 -0.000000117 11 6 0.000000067 -0.000000441 -0.000001616 12 6 -0.000000122 -0.000001132 0.000001068 13 6 0.000000256 0.000000317 -0.000000726 14 6 0.000000228 0.000001014 -0.000002796 15 6 0.000000285 -0.000001300 -0.000001600 16 6 -0.000000192 -0.000000770 -0.000000809 17 6 0.000000041 0.000001778 -0.000000495 18 6 -0.000000237 -0.000000846 -0.000000810 19 6 -0.000000016 -0.000000590 -0.000001329 20 6 0.000000075 0.000002073 -0.000000587 21 6 -0.000000067 -0.000001973 0.000002717 22 6 0.000000092 -0.000003015 -0.000001122 23 6 0.000000151 0.000000899 -0.000001058 24 6 0.000000095 -0.000000258 -0.000000198 25 6 0.000000464 0.000000986 0.000004816 26 6 0.000000044 -0.000001113 -0.000000404 27 6 -0.000000017 0.000001264 0.000000133 28 6 -0.000000182 -0.000000433 0.000000370 29 6 -0.000000094 0.000001952 0.000000596 30 6 -0.000000041 0.000001219 0.000000684 31 6 0.000000348 0.000001876 0.000001041 32 1 0.000000145 -0.000001333 -0.000002228 33 1 -0.000000076 -0.000001394 0.000001465 34 1 -0.000000173 -0.000002390 0.000000490 35 1 0.000000244 0.000001899 -0.000002269 36 1 0.000000230 0.000001436 -0.000003009 37 1 0.000000262 0.000000657 -0.000003862 38 1 -0.000000078 0.000001431 0.000001492 39 1 0.000000235 0.000002753 -0.000000030 40 1 0.000000045 -0.000001508 -0.000001576 41 1 0.000000210 0.000003242 -0.000000522 42 1 -0.000000326 -0.000002932 0.000002278 43 1 -0.000000094 -0.000003527 -0.000001059 44 1 -0.000000271 0.000000981 0.000004980 45 1 -0.000000058 -0.000002242 -0.000000829 46 1 0.000000083 0.000001808 0.000000207 47 1 -0.000000017 -0.000000916 0.000000084 48 1 0.000000089 0.000003193 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000116 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= 7.28D-12 DEPred=-3.10D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.22612894D-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= 2.99135046D-03 Quartic linear search produced a step of -0.54735. 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 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 -0.00000 -0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 -0.00000 0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 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-0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.531118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575285 2.611116 2 9 0 -3.549018 -0.892824 1.752687 3 9 0 -6.948403 -0.977030 -1.461330 4 8 0 -0.786721 0.285425 -1.240528 5 7 0 -2.176572 2.001764 0.771952 6 7 0 1.562166 -1.048763 0.241948 7 7 0 -1.970179 2.735665 -0.340503 8 7 0 -3.793250 3.475011 0.761683 9 7 0 8.674534 0.822556 -1.718252 10 6 0 -1.503633 -0.190091 -0.129144 11 6 0 -0.871357 -1.552362 0.278034 12 6 0 -1.367117 0.826949 1.029341 13 6 0 -2.977647 -0.400926 -0.488532 14 6 0 -0.777684 -2.496312 -0.923295 15 6 0 0.491060 -1.368095 0.895011 16 6 0 -3.933644 -0.747347 0.463659 17 6 0 -3.427254 -0.257165 -1.801620 18 6 0 2.658344 -0.942792 1.073577 19 6 0 -5.271763 -0.946246 0.173247 20 6 0 -4.761804 -0.448904 -2.146728 21 6 0 -3.273814 2.445879 1.406106 22 6 0 2.401168 -1.189169 2.394516 23 6 0 -5.660468 -0.789923 -1.148812 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963021 3.608053 -0.300693 26 6 0 5.147297 -0.667920 1.228096 27 6 0 4.015771 -0.122110 -0.835237 28 6 0 6.361368 -0.307440 0.665602 29 6 0 5.226177 0.239292 -1.407625 30 6 0 6.402981 0.149096 -0.656887 31 6 0 7.661382 0.522244 -1.245573 32 1 0 -1.530176 -1.985194 1.038832 33 1 0 -0.318856 1.128054 1.100288 34 1 0 -1.690836 0.404719 1.980782 35 1 0 -0.106676 -2.071769 -1.670550 36 1 0 -1.762972 -2.646173 -1.370733 37 1 0 -0.385891 -3.465416 -0.607112 38 1 0 -1.007173 1.226944 -1.351374 39 1 0 -2.700785 0.003003 -2.562543 40 1 0 -5.980666 -1.210158 0.947691 41 1 0 -5.109331 -0.338287 -3.166641 42 1 0 -3.641023 1.995452 2.317827 43 1 0 3.078627 -1.157043 3.234636 44 1 0 -3.084627 4.365035 -1.061752 45 1 0 5.127631 -1.037457 2.247887 46 1 0 3.095193 -0.057264 -1.403571 47 1 0 7.278744 -0.382235 1.238568 48 1 0 5.267615 0.592367 -2.431955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429352 0.000000 3 F 8.723049 4.678975 0.000000 4 O 4.542653 4.240034 6.293557 0.000000 5 N 4.969744 3.350237 6.052366 2.987905 0.000000 6 N 2.561670 5.332059 8.679636 3.081406 4.854357 7 N 5.886814 4.476618 6.310552 2.866059 1.348617 8 N 7.035500 4.485501 5.892151 4.818871 2.187283 9 N 9.349406 12.822058 15.728340 9.488524 11.195452 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347194 2.385509 3.818291 12 C 3.566920 2.870808 6.372482 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172811 6.377732 2.799782 5.006340 15 C 1.746748 4.157369 7.813506 2.987872 4.299692 16 C 5.211784 1.353031 3.584286 3.724781 3.277188 17 C 6.212561 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244601 9.935619 4.328057 5.669021 19 C 6.519921 2.337805 2.341775 4.861211 4.316180 20 C 7.362226 4.107718 2.351574 4.142671 4.605202 21 C 5.809647 3.367906 5.782828 4.225856 1.342880 22 C 1.716806 5.992034 10.115682 5.054760 5.811236 23 C 7.466654 3.589917 1.338452 4.991812 4.860080 24 C 3.983416 7.622748 11.090072 5.126001 6.663001 25 C 7.005425 4.981732 6.184928 4.081596 2.085482 26 C 4.705203 8.715026 12.394939 6.497349 7.808606 27 C 4.970296 8.032271 11.015261 4.836763 6.740846 28 C 6.079881 9.987000 13.495265 7.421590 8.845346 29 C 6.288639 9.395388 12.235306 6.015397 7.915653 30 C 6.759823 10.292421 13.422919 7.214641 8.892845 31 C 8.194242 11.690383 14.688097 8.451423 10.151095 32 H 2.793712 2.403869 6.051809 3.302107 4.047824 33 H 3.273677 3.865684 7.412432 2.531470 2.079010 34 H 3.199766 2.277825 6.434235 3.347908 2.061010 35 H 4.393192 4.995817 6.931916 2.490732 5.181116 36 H 4.824825 4.002492 5.448205 3.092617 5.134732 37 H 3.899062 4.710865 7.070241 3.825008 5.915945 38 H 5.158964 4.537575 6.337807 0.973316 2.544868 39 H 6.411977 4.488120 4.496153 2.343315 3.922844 40 H 6.935436 2.581013 2.606578 5.831134 4.981812 41 H 8.315991 5.190556 2.588100 4.773247 5.439617 42 H 5.661344 2.944484 5.835789 4.871665 2.129410 43 H 2.453882 6.796445 11.073655 6.086766 6.607570 44 H 7.963900 5.981790 6.605004 4.685675 3.126034 45 H 4.432969 8.691973 12.632994 6.992755 8.047772 46 H 4.894650 7.403085 10.085788 3.900421 6.063333 47 H 6.784592 10.851979 14.493272 8.464243 9.762386 48 H 7.113973 9.871679 12.354603 6.178082 8.226016 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902665 12.985808 0.000000 10 C 3.205331 2.970250 4.412356 10.351125 0.000000 11 C 2.485347 4.469583 5.834882 10.037402 1.556069 12 C 3.566368 2.425563 3.601387 10.410766 1.547609 13 C 4.643619 3.297743 4.153448 11.780596 1.531774 14 C 2.987991 5.397711 6.898513 10.049441 2.544865 15 C 1.294501 4.942170 6.467515 8.865514 2.532862 16 C 5.508533 4.078388 4.235190 12.891528 2.562598 17 C 5.449505 3.635239 4.542423 12.150145 2.549900 18 C 1.380016 6.078972 7.825428 6.863330 4.397175 19 C 6.835043 4.972008 4.698911 14.184697 3.855129 20 C 6.786619 4.604031 4.979363 13.503162 3.841003 21 C 6.079020 2.198654 1.320684 12.456315 3.526878 22 C 2.314560 6.480225 7.924110 7.766403 4.755469 23 C 7.359867 5.167336 5.032510 14.436642 4.321898 24 C 2.458056 6.843432 8.752877 5.388561 5.513375 25 C 6.515958 1.322263 1.354851 12.049944 4.072486 26 C 3.737740 8.043840 9.864826 4.831551 6.804799 27 C 2.835347 6.651559 8.744726 4.834892 5.564800 28 C 4.874565 8.926781 10.836624 3.508616 7.905923 29 C 4.219616 7.691435 9.824756 3.511104 6.863616 30 C 5.067176 8.769279 10.818372 2.596150 7.931463 31 C 6.471570 9.923979 11.998187 1.157623 9.260201 32 H 3.327837 4.937882 5.917106 10.937142 2.141791 33 H 3.002253 2.717933 4.206456 9.429664 2.157013 34 H 3.964615 3.301471 3.915743 11.013552 2.200144 35 H 2.736644 5.324763 7.090370 9.246028 2.805019 36 H 4.026039 5.483474 6.792504 11.004289 2.764261 37 H 3.218079 6.405814 7.851956 10.085268 3.493645 38 H 3.784048 2.055598 4.157047 9.697092 1.936054 39 H 5.210003 3.597039 4.929381 11.436012 2.718803 40 H 7.577495 5.771738 5.173992 15.033764 4.716348 41 H 7.525432 5.224032 5.630723 13.908283 4.716928 42 H 6.375711 3.225888 2.152638 13.013015 3.915700 43 H 3.356719 7.309257 8.648359 7.730724 5.766032 44 H 7.252691 2.101676 2.149233 12.298700 4.911056 45 H 4.091023 8.444828 10.107091 5.636526 7.095208 46 H 2.457839 5.881205 8.038404 5.657044 4.773993 47 H 5.840957 9.887232 11.734343 3.484614 8.890315 48 H 4.855247 7.832852 10.030365 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865567 4.488808 17 C 3.540494 3.665215 1.395353 3.578471 4.884585 18 C 3.669231 4.397531 5.873517 4.266992 2.215827 19 C 4.443189 4.373028 2.449141 4.878715 5.823146 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798987 2.529501 3.432443 6.006832 5.383483 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177277 6.507902 24 C 4.935172 5.536396 7.009759 5.305169 3.583005 25 C 5.598202 3.471375 4.013404 6.513571 6.174337 26 C 6.157033 6.686683 8.308599 6.563300 4.720353 27 C 5.212390 5.775192 7.007556 5.349935 4.119445 28 C 7.349310 7.819759 9.410524 7.634253 5.969768 29 C 6.575059 7.053771 8.279937 6.615471 5.505194 30 C 7.528947 7.979805 9.398248 7.657096 6.297704 31 C 8.912520 9.315679 10.705807 8.968466 7.718096 32 H 1.095536 2.816882 2.633993 2.162736 2.118228 33 H 2.857619 1.092954 3.454171 4.176295 2.632273 34 H 2.720489 1.090097 2.898700 4.205175 3.013708 35 H 2.156734 4.157005 3.525813 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015266 1.092078 2.724733 38 H 3.224586 2.440770 2.697633 3.754804 3.745020 39 H 3.719522 3.919080 2.131040 3.554156 4.901272 40 H 5.164356 5.043937 3.425743 5.676777 6.473867 41 H 5.594657 5.741795 3.423487 5.334120 6.994420 42 H 4.941537 2.862908 3.749446 6.235346 5.514704 43 H 4.949763 5.344548 7.149277 5.826936 3.494838 44 H 6.458264 4.454275 4.801501 7.240114 7.034433 45 H 6.335086 6.866048 8.578386 6.859840 4.841218 46 H 4.560333 5.158789 6.150999 4.602043 3.712582 47 H 8.289510 8.732515 10.400807 8.605173 6.867504 48 H 7.044919 7.487007 8.529236 6.954253 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765452 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394153 4.197558 6.839895 4.125318 4.818351 22 C 6.637263 7.242008 1.368108 7.991677 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742084 1.474970 9.246084 9.113558 25 C 4.527235 4.172314 7.361967 5.128016 4.806492 26 C 9.113406 9.103341 2.508848 10.476019 10.470324 27 C 8.079063 7.506714 2.481873 9.378407 8.881026 28 C 10.306385 10.094891 3.779219 11.661056 11.474065 29 C 9.400930 8.676610 3.761310 10.682294 10.038907 30 C 10.435759 9.904998 4.267204 11.755363 11.279612 31 C 11.788892 11.129893 5.705714 13.093347 12.493629 32 H 2.764010 3.827944 4.316423 3.978458 4.790761 33 H 4.121786 4.472363 3.626684 5.449166 5.724482 34 H 2.942637 4.214238 4.642647 4.232650 5.214964 35 H 4.577623 3.786318 4.055880 5.598617 4.952843 36 H 3.417945 2.943273 5.331434 4.193476 3.797782 37 H 4.595759 4.579259 4.296011 5.552200 5.533387 38 H 3.969433 2.874385 4.901445 5.023340 4.187876 39 H 3.352740 1.083720 6.544934 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323630 4.699981 7.061407 3.989000 5.211840 43 H 7.551034 8.276481 2.211949 8.896379 9.535874 44 H 5.402237 4.693562 8.106441 5.875243 5.211919 45 H 9.239824 9.497022 2.735936 10.604709 10.837895 46 H 7.305294 6.537639 2.666694 8.560526 7.901776 47 H 11.245063 11.129994 4.657203 12.608261 12.507576 48 H 9.738716 8.758982 4.631820 10.965076 10.087361 21 22 23 24 25 21 C 0.000000 22 C 6.811456 0.000000 23 C 4.763836 8.815018 0.000000 24 C 7.894098 2.538500 9.762655 0.000000 25 C 2.088158 7.684530 5.228549 8.128326 0.000000 26 C 8.980119 3.028772 11.066723 1.400548 9.295074 27 C 8.047125 3.765217 9.704324 1.400289 7.931166 28 C 10.048175 4.410190 12.167556 2.421230 10.159185 29 C 9.221494 4.947469 10.938250 2.420434 8.923947 30 C 10.157338 5.207353 12.109936 2.792413 9.990659 31 C 11.415352 6.621860 13.386666 4.230940 11.103736 32 H 4.775936 4.234028 4.824290 5.696455 5.927207 33 H 3.249917 3.800404 6.104908 4.647116 3.886484 34 H 2.646206 4.410912 5.194180 5.927466 4.133393 35 H 6.317097 4.857265 5.723631 4.842779 6.503507 36 H 5.993535 5.800001 4.322660 6.365261 6.457588 37 H 6.880156 4.686018 5.939096 5.334317 7.534551 38 H 3.771890 5.611245 5.075621 5.596453 3.255603 39 H 4.695336 7.212740 3.374477 7.350497 4.263933 40 H 4.572067 8.505814 2.162048 9.972981 5.820636 41 H 5.659568 9.383925 2.139944 9.782485 5.328593 42 H 1.081186 6.830502 4.884062 8.231099 3.149098 43 H 7.528484 1.079716 9.783720 2.942529 8.467952 44 H 3.131976 8.537500 5.763343 8.743873 1.080287 45 H 9.133811 2.734615 11.312910 2.160692 9.671333 46 H 7.397584 4.023473 8.789954 2.144554 7.166091 47 H 10.926242 5.077215 13.163928 3.406425 11.098895 48 H 9.545796 5.889415 11.089643 3.405707 9.021087 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076547 7.522087 8.388423 33 H 5.755057 4.908987 6.846531 6.150360 7.016347 34 H 6.962553 6.385364 8.189924 7.704138 8.516602 35 H 6.162562 4.636107 7.099722 5.818028 6.952366 36 H 7.643246 6.328626 8.696047 7.561446 8.660594 37 H 6.466076 5.532121 7.557653 6.772074 7.691291 38 H 6.936979 5.226501 7.792171 6.311361 7.520270 39 H 8.741365 6.936235 9.624963 8.014137 9.302227 40 H 11.144694 10.212317 12.378217 11.543039 12.560930 41 H 11.163368 9.420704 12.093965 10.500022 11.792784 42 H 9.247466 8.547068 10.396200 9.777031 10.636728 43 H 2.923156 4.302696 4.254192 5.302105 5.282167 44 H 9.916583 8.402466 10.679073 9.284980 10.390033 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339920 3.341164 0.000000 34 H 9.893794 2.573861 1.783483 0.000000 35 H 8.200746 3.061796 4.238093 4.687727 0.000000 36 H 9.943489 2.509400 4.736686 4.532747 1.778523 37 H 9.003758 2.491902 4.900986 4.835082 1.775137 38 H 8.697796 4.037876 2.548373 3.499530 3.434280 39 H 10.458419 4.277050 4.511724 4.671528 3.439438 40 H 13.925411 4.518390 6.127528 4.698696 6.488553 41 H 12.943034 5.762695 6.580691 6.223675 5.501801 42 H 11.942048 4.683700 3.643017 2.539146 6.703809 43 H 6.625249 5.171891 4.617359 5.172912 5.919775 44 H 11.413919 6.866890 4.775139 5.184957 7.118376 45 H 4.588771 6.832746 5.972491 6.974432 6.619813 46 H 4.605526 5.574610 4.396592 5.879910 3.792291 47 H 2.671226 8.955805 7.747491 9.034574 8.115536 48 H 2.672553 8.056062 6.631166 8.241814 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791467 0.000000 39 H 3.052546 4.605689 2.415219 0.000000 40 H 5.022566 6.229374 5.996732 4.954909 0.000000 41 H 4.444069 6.216190 4.751088 2.506493 4.295010 42 H 6.219102 6.998016 4.581573 5.354616 4.198468 43 H 6.846022 5.664848 6.588524 8.267684 9.343646 44 H 7.141378 8.294928 3.774561 4.628934 6.596035 45 H 7.947502 6.666703 7.464450 9.246994 11.185464 46 H 5.505024 4.936374 4.298991 5.911025 9.446100 47 H 9.679178 8.465174 8.829138 10.685871 13.288416 48 H 7.813033 7.194288 6.398696 7.991232 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138539 0.000000 43 H 10.425420 7.478801 0.000000 44 H 5.536354 4.164860 9.324055 0.000000 45 H 11.601783 9.278617 2.277365 10.372166 0.000000 46 H 8.396524 7.964864 4.766839 7.606823 4.292403 47 H 13.148087 11.227623 4.714404 11.628736 2.464818 48 H 10.444467 10.192787 6.321579 9.266630 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959772838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 456. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000067 -0.000002950 -0.000001645 2 9 -0.000000018 -0.000002306 -0.000001094 3 9 0.000000150 0.000001150 -0.000001364 4 8 0.000000062 0.000001350 0.000000390 5 7 -0.000000266 -0.000001067 0.000002284 6 7 0.000000075 -0.000000253 -0.000001007 7 7 -0.000000109 0.000000223 0.000003040 8 7 -0.000000136 -0.000001132 0.000003994 9 7 0.000000050 0.000002510 0.000001551 10 6 0.000000013 0.000000023 -0.000000180 11 6 0.000000088 -0.000000419 -0.000001687 12 6 -0.000000099 -0.000001327 0.000000992 13 6 0.000000037 0.000000342 -0.000000499 14 6 0.000000205 0.000000958 -0.000002782 15 6 0.000000041 -0.000000991 -0.000001390 16 6 0.000000014 -0.000000812 -0.000000905 17 6 0.000000084 0.000001808 -0.000000389 18 6 0.000000006 -0.000001052 -0.000000811 19 6 0.000000041 -0.000000620 -0.000001253 20 6 0.000000161 0.000002118 -0.000000651 21 6 -0.000000321 -0.000001783 0.000002771 22 6 -0.000000070 -0.000002568 -0.000001083 23 6 0.000000100 0.000000899 -0.000001096 24 6 0.000000004 -0.000000288 -0.000000324 25 6 -0.000000412 0.000000004 0.000004115 26 6 0.000000007 -0.000001025 -0.000000350 27 6 0.000000098 0.000001226 0.000000145 28 6 -0.000000030 -0.000000280 0.000000045 29 6 0.000000135 0.000001906 0.000000739 30 6 0.000000048 0.000001198 0.000000574 31 6 -0.000000155 0.000001943 0.000001200 32 1 0.000000072 -0.000001309 -0.000002226 33 1 -0.000000112 -0.000001293 0.000001400 34 1 -0.000000155 -0.000002418 0.000000503 35 1 0.000000235 0.000001891 -0.000002254 36 1 0.000000258 0.000001425 -0.000003002 37 1 0.000000263 0.000000659 -0.000003866 38 1 -0.000000043 0.000001476 0.000001487 39 1 0.000000127 0.000002743 -0.000000014 40 1 0.000000030 -0.000001543 -0.000001585 41 1 0.000000185 0.000003257 -0.000000536 42 1 -0.000000249 -0.000002897 0.000002193 43 1 -0.000000096 -0.000003491 -0.000001027 44 1 -0.000000262 0.000000955 0.000004947 45 1 -0.000000065 -0.000002208 -0.000000762 46 1 0.000000067 0.000001779 0.000000216 47 1 -0.000000066 -0.000000903 0.000000099 48 1 0.000000075 0.000003093 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000066 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= -1.77D-11 DEPred=-3.53D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.58694588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000028 0.000004 NO Predicted change in Energy=-2.599401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575264 2.611110 2 9 0 -3.549012 -0.892841 1.752678 3 9 0 -6.948402 -0.977045 -1.461333 4 8 0 -0.786725 0.285443 -1.240530 5 7 0 -2.176589 2.001762 0.771961 6 7 0 1.562170 -1.048757 0.241942 7 7 0 -1.970221 2.735660 -0.340501 8 7 0 -3.793262 3.475015 0.761728 9 7 0 8.674557 0.822505 -1.718250 10 6 0 -1.503635 -0.190081 -0.129150 11 6 0 -0.871354 -1.552352 0.278022 12 6 0 -1.367124 0.826953 1.029341 13 6 0 -2.977648 -0.400922 -0.488538 14 6 0 -0.777676 -2.496296 -0.923312 15 6 0 0.491062 -1.368083 0.895003 16 6 0 -3.933641 -0.747357 0.463652 17 6 0 -3.427258 -0.257154 -1.801623 18 6 0 2.658346 -0.942781 1.073574 19 6 0 -5.271759 -0.946262 0.173241 20 6 0 -4.761807 -0.448900 -2.146731 21 6 0 -3.273813 2.445883 1.406141 22 6 0 2.401164 -1.189148 2.394513 23 6 0 -5.660467 -0.789932 -1.148816 24 6 0 3.961484 -0.574991 0.488681 25 6 0 -2.963060 3.608050 -0.300670 26 6 0 5.147296 -0.667888 1.228110 27 6 0 4.015787 -0.122149 -0.835251 28 6 0 6.361370 -0.307421 0.665617 29 6 0 5.226198 0.239240 -1.407639 30 6 0 6.402995 0.149073 -0.656887 31 6 0 7.661400 0.522207 -1.245571 32 1 0 -1.530172 -1.985190 1.038817 33 1 0 -0.318864 1.128065 1.100286 34 1 0 -1.690836 0.404715 1.980780 35 1 0 -0.106668 -2.071747 -1.670564 36 1 0 -1.762962 -2.646159 -1.370751 37 1 0 -0.385878 -3.465399 -0.607133 38 1 0 -1.007190 1.226959 -1.351377 39 1 0 -2.700792 0.003024 -2.562546 40 1 0 -5.980659 -1.210185 0.947685 41 1 0 -5.109337 -0.338276 -3.166643 42 1 0 -3.641001 1.995460 2.317873 43 1 0 3.078620 -1.157020 3.234637 44 1 0 -3.084684 4.365029 -1.061729 45 1 0 5.127622 -1.037392 2.247913 46 1 0 3.095215 -0.057325 -1.403596 47 1 0 7.278741 -0.382194 1.238594 48 1 0 5.267644 0.592283 -2.431980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429335 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542648 4.240033 6.293559 0.000000 5 N 4.969729 3.350235 6.052362 2.987908 0.000000 6 N 2.561670 5.332056 8.679638 3.081416 4.854370 7 N 5.886808 4.476606 6.310525 2.866056 1.348616 8 N 7.035478 4.485510 5.892176 4.818886 2.187283 9 N 9.349406 12.822066 15.728357 9.488546 11.195498 10 C 3.804277 2.866830 5.660346 1.405436 2.463543 11 C 2.836917 3.127206 6.347192 2.385509 3.818291 12 C 3.566906 2.870809 6.372482 2.404664 1.449709 13 C 4.982551 2.364633 4.128575 2.415934 2.829036 14 C 3.956151 4.172804 6.377731 2.799783 5.006340 15 C 1.746748 4.157361 7.813504 2.987874 4.299693 16 C 5.211773 1.353031 3.584286 3.724781 3.277184 17 C 6.212556 3.612753 3.610055 2.753480 3.645574 18 C 2.536694 6.244595 9.935620 4.328063 5.669031 19 C 6.519910 2.337806 2.341775 4.861212 4.316177 20 C 7.362220 4.107718 2.351574 4.142673 4.605198 21 C 5.809623 3.367922 5.782858 4.225870 1.342880 22 C 1.716806 5.992023 10.115677 5.054760 5.811231 23 C 7.466645 3.589917 1.338452 4.991814 4.860076 24 C 3.983416 7.622746 11.090077 5.126013 6.663021 25 C 7.005413 4.981726 6.184916 4.081604 2.085482 26 C 4.705202 8.715018 12.394941 6.497355 7.808611 27 C 4.970298 8.032280 11.015274 4.836787 6.740895 28 C 6.079880 9.986996 13.495271 7.421600 8.845360 29 C 6.288641 9.395398 12.235322 6.015422 7.915706 30 C 6.759824 10.292425 13.422930 7.214659 8.892881 31 C 8.194243 11.690389 14.688111 8.451443 10.151136 32 H 2.793712 2.403859 6.051803 3.302107 4.047820 33 H 3.273668 3.865686 7.412432 2.531467 2.079011 34 H 3.199746 2.277828 6.434237 3.347908 2.061009 35 H 4.393197 4.995812 6.931916 2.490733 5.181117 36 H 4.824829 4.002487 5.448204 3.092618 5.134731 37 H 3.899072 4.710857 7.070239 3.825009 5.915944 38 H 5.158963 4.537573 6.337801 0.973316 2.544873 39 H 6.411976 4.488119 4.496153 2.343318 3.922841 40 H 6.935422 2.581013 2.606578 5.831135 4.981809 41 H 8.315987 5.190556 2.588100 4.773249 5.439613 42 H 5.661313 2.944518 5.835844 4.871682 2.129410 43 H 2.453881 6.796432 11.073648 6.086765 6.607564 44 H 7.963891 5.981779 6.604979 4.685681 3.126034 45 H 4.432967 8.691957 12.632992 6.992756 8.047757 46 H 4.894653 7.403101 10.085805 3.900454 6.063399 47 H 6.784591 10.851971 14.493276 8.464250 9.762390 48 H 7.113975 9.871695 12.354623 6.178113 8.226085 6 7 8 9 10 6 N 0.000000 7 N 5.209495 0.000000 8 N 7.029605 2.255001 0.000000 9 N 7.611176 10.902736 12.985861 0.000000 10 C 3.205338 2.970242 4.412367 10.351142 0.000000 11 C 2.485347 4.469578 5.834890 10.037403 1.556069 12 C 3.566377 2.425563 3.601388 10.410793 1.547609 13 C 4.643624 3.297722 4.153466 11.780613 1.531774 14 C 2.987987 5.397703 6.898527 10.049431 2.544865 15 C 1.294501 4.942175 6.467518 8.865515 2.532862 16 C 5.508534 4.078368 4.235207 12.891541 2.562597 17 C 5.449512 3.635213 4.542446 12.150166 2.549900 18 C 1.380016 6.078995 7.825434 6.863330 4.397179 19 C 6.835043 4.971985 4.698932 14.184710 3.855128 20 C 6.786625 4.604002 4.979389 13.503182 3.841003 21 C 6.079030 2.198654 1.320684 12.456352 3.526891 22 C 2.314559 6.480234 7.924097 7.766404 4.755466 23 C 7.359871 5.167310 5.032534 14.436659 4.321898 24 C 2.458056 6.843470 8.752895 5.388561 5.513383 25 C 6.515980 1.322263 1.354851 12.050018 4.072486 26 C 3.737741 8.043863 9.864823 4.831550 6.804802 27 C 2.835345 6.651628 8.744780 4.834893 5.564819 28 C 4.874566 8.926815 10.836633 3.508615 7.905930 29 C 4.219615 7.691511 9.824818 3.511105 6.863636 30 C 5.067176 8.769338 10.818411 2.596150 7.931477 31 C 6.471570 9.924044 11.998233 1.157623 9.260216 32 H 3.327837 4.937872 5.917110 10.937140 2.141790 33 H 3.002266 2.717942 4.206451 9.429694 2.157012 34 H 3.964617 3.301471 3.915740 11.013570 2.200144 35 H 2.736642 5.324759 7.090386 9.246019 2.805020 36 H 4.026037 5.483461 6.792521 11.004280 2.764261 37 H 3.218071 6.405808 7.851967 10.085246 3.493645 38 H 3.784067 2.055597 4.157061 9.697133 1.936053 39 H 5.210014 3.597015 4.929402 11.436037 2.718804 40 H 7.577493 5.771717 5.174010 15.033774 4.716347 41 H 7.525440 5.224003 5.630749 13.908306 4.716928 42 H 6.375715 3.225888 2.152638 13.013035 3.915718 43 H 3.356719 7.309266 8.648340 7.730725 5.766029 44 H 7.252716 2.101676 2.149233 12.298790 4.911054 45 H 4.091026 8.444832 10.107063 5.636524 7.095205 46 H 2.457836 5.881291 8.038480 5.657045 4.774019 47 H 5.840959 9.887257 11.734338 3.484612 8.890318 48 H 4.855245 7.832946 10.030450 3.488476 7.194813 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857659 2.487736 0.000000 16 C 3.171763 3.063571 1.393056 3.865563 4.488804 17 C 3.540495 3.665215 1.395353 3.578474 4.884586 18 C 3.669232 4.397536 5.873520 4.266991 2.215828 19 C 4.443185 4.373028 2.449141 4.878711 5.823142 20 C 4.715152 4.820695 2.436212 4.643478 6.139192 21 C 4.798995 2.529502 3.432466 6.006845 5.383482 22 C 3.914182 4.486463 6.153447 4.777198 2.434962 23 C 5.054974 5.078532 2.790128 5.177276 6.507900 24 C 4.935173 5.536408 7.009766 5.305165 3.583005 25 C 5.598203 3.471375 4.013398 6.513573 6.174342 26 C 6.157035 6.686682 8.308602 6.563305 4.720355 27 C 5.212390 5.775225 7.007572 5.349917 4.119444 28 C 7.349312 7.819764 9.410531 7.634255 5.969769 29 C 6.575058 7.053805 8.279955 6.615454 5.505194 30 C 7.528947 7.979826 9.398261 7.657087 6.297704 31 C 8.912520 9.315703 10.705822 8.968456 7.718096 32 H 1.095536 2.816881 2.633990 2.162737 2.118227 33 H 2.857621 1.092954 3.454171 4.176296 2.632276 34 H 2.720487 1.090097 2.898702 4.205173 3.013703 35 H 2.156734 4.157005 3.525814 1.090357 2.726638 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724733 38 H 3.224587 2.440773 2.697628 3.754803 3.745027 39 H 3.719525 3.919079 2.131041 3.554162 4.901277 40 H 5.164351 5.043937 3.425742 5.676772 6.473861 41 H 5.594658 5.741794 3.423487 5.334124 6.994422 42 H 4.941550 2.862908 3.749483 6.235366 5.514701 43 H 4.949763 5.344541 7.149273 5.826938 3.494838 44 H 6.458263 4.454275 4.801489 7.240113 7.034439 45 H 6.335090 6.866034 8.578384 6.859855 4.841220 46 H 4.560330 5.158837 6.151021 4.602015 3.712581 47 H 8.289512 8.732514 10.400810 8.605179 6.867505 48 H 7.044917 7.487052 8.529260 6.954228 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765458 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394177 4.197584 6.839895 4.125346 4.818381 22 C 6.637255 7.242007 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742094 1.474970 9.246087 9.113567 25 C 4.527227 4.172307 7.361985 5.128006 4.806482 26 C 9.113404 9.103348 2.508847 10.476017 10.470331 27 C 8.079075 7.506732 2.481873 9.378419 8.881042 28 C 10.306386 10.094902 3.779219 11.661057 11.474075 29 C 9.400945 8.676631 3.761310 10.682308 10.038926 30 C 10.435768 9.905014 4.267204 11.755371 11.279628 31 C 11.788902 11.129911 5.705714 13.093358 12.493647 32 H 2.764003 3.827942 4.316423 3.978451 4.790759 33 H 4.121786 4.472362 3.626693 5.449166 5.724480 34 H 2.942639 4.214239 4.642645 4.232653 5.214966 35 H 4.577621 3.786323 4.055880 5.598616 4.952846 36 H 3.417943 2.943276 5.331434 4.193473 3.797784 37 H 4.595755 4.579261 4.296008 5.552195 5.533388 38 H 3.969430 2.874377 4.901461 5.023335 4.187868 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323675 4.700022 7.061397 3.989053 5.211889 43 H 7.551025 8.276480 2.211950 8.896369 9.535871 44 H 5.402222 4.693546 8.106464 5.875224 5.211897 45 H 9.239816 9.497025 2.735936 10.604702 10.837898 46 H 7.305312 6.537661 2.666694 8.560542 7.901796 47 H 11.245061 11.130003 4.657203 12.608259 12.507584 48 H 9.738736 8.759007 4.631821 10.965095 10.087384 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763867 8.815013 0.000000 24 C 7.894107 2.538501 9.762661 0.000000 25 C 2.088158 7.684531 5.228537 8.128359 0.000000 26 C 8.980108 3.028770 11.066726 1.400548 9.295090 27 C 8.047167 3.765219 9.704337 1.400289 7.931234 28 C 10.048174 4.410189 12.167562 2.421230 10.159214 29 C 9.221541 4.947472 10.938266 2.420435 8.924024 30 C 10.157363 5.207354 12.109948 2.792413 9.990716 31 C 11.415384 6.621861 13.386681 4.230940 11.103802 32 H 4.775942 4.234028 4.824285 5.696454 5.927202 33 H 3.249909 3.800402 6.104907 4.647133 3.886486 34 H 2.646204 4.410900 5.194182 5.927470 4.133392 35 H 6.317112 4.857268 5.723631 4.842776 6.503513 36 H 5.993554 5.800003 4.322659 6.365258 6.457587 37 H 6.880167 4.686022 5.939094 5.334307 7.534552 38 H 3.771904 5.611251 5.075615 5.596477 3.255612 39 H 4.695359 7.212743 3.374477 7.350511 4.263928 40 H 4.572093 8.505804 2.162048 9.972981 5.820625 41 H 5.659598 9.383926 2.139944 9.782496 5.328583 42 H 1.081186 6.830473 4.884115 8.231096 3.149098 43 H 7.528460 1.079716 9.783714 2.942530 8.467951 44 H 3.131976 8.537507 5.763320 8.743915 1.080287 45 H 9.133777 2.734611 11.312908 2.160692 9.671326 46 H 7.397648 4.023477 8.789972 2.144554 7.166179 47 H 10.926229 5.077212 13.163931 3.406425 11.098913 48 H 9.545862 5.889418 11.089664 3.405707 9.021187 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755058 4.909027 6.846539 6.150399 7.016372 34 H 6.962545 6.385387 8.189922 7.704163 8.516616 35 H 6.162569 4.636089 7.099726 5.818011 6.952359 36 H 7.643251 6.328612 8.696049 7.561431 8.660587 37 H 6.466081 5.532090 7.557651 6.772043 7.691273 38 H 6.936994 5.226546 7.792193 6.311409 7.520306 39 H 8.741377 6.936257 9.624978 8.014161 9.302247 40 H 11.144689 10.212327 12.378216 11.543050 12.560936 41 H 11.163378 9.420722 12.093977 10.500043 11.792802 42 H 9.247442 8.547097 10.396184 9.777064 10.636739 43 H 2.923153 4.302700 4.254190 5.302109 5.282169 44 H 9.916608 8.402545 10.679113 9.285071 10.390103 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339948 3.341167 0.000000 34 H 9.893809 2.573860 1.783483 0.000000 35 H 8.200737 3.061796 4.238093 4.687725 0.000000 36 H 9.943480 2.509400 4.736687 4.532747 1.778523 37 H 9.003738 2.491902 4.900988 4.835080 1.775137 38 H 8.697834 4.037875 2.548376 3.499533 3.434280 39 H 10.458441 4.277051 4.511722 4.671529 3.439446 40 H 13.925420 4.518382 6.127529 4.698699 6.488550 41 H 12.943055 5.762694 6.580689 6.223677 5.501806 42 H 11.942064 4.683712 3.643005 2.539143 6.703828 43 H 6.625251 5.171890 4.617355 5.172899 5.919778 44 H 11.414000 6.866883 4.775144 5.184955 7.118380 45 H 4.588770 6.832748 5.972476 6.974410 6.619830 46 H 4.605526 5.574607 4.396648 5.879946 3.792259 47 H 2.671225 8.955805 7.747491 9.034566 8.115544 48 H 2.672554 8.056059 6.631217 8.241849 6.046490 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052552 4.605695 2.415209 0.000000 40 H 5.022562 6.229367 5.996728 4.954909 0.000000 41 H 4.444072 6.216193 4.751080 2.506493 4.295010 42 H 6.219132 6.998033 4.581588 5.354651 4.198520 43 H 6.846024 5.664853 6.588529 8.267686 9.343634 44 H 7.141372 8.294927 3.774567 4.628921 6.596015 45 H 7.947516 6.666723 7.464455 9.247002 11.185453 46 H 5.505000 4.936328 4.299051 5.911050 9.446115 47 H 9.679184 8.465179 8.829155 10.685885 13.288411 48 H 7.813010 7.194246 6.398754 7.991260 11.882564 41 42 43 44 45 41 H 0.000000 42 H 6.138586 0.000000 43 H 10.425419 7.478763 0.000000 44 H 5.536331 4.164859 9.324060 0.000000 45 H 11.601789 9.278569 2.277355 10.372167 0.000000 46 H 8.396544 7.964915 4.766845 7.606921 4.292403 47 H 13.148099 11.227593 4.714399 11.628765 2.464817 48 H 10.444492 10.192839 6.321585 9.266746 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951700829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000059 -0.000002856 -0.000001645 2 9 -0.000000106 -0.000002244 -0.000001046 3 9 0.000000142 0.000001155 -0.000001373 4 8 -0.000000057 0.000001259 0.000000365 5 7 0.000000114 -0.000000921 0.000002551 6 7 0.000000060 -0.000000136 -0.000001039 7 7 -0.000000370 0.000000165 0.000003120 8 7 -0.000000458 -0.000001238 0.000003694 9 7 -0.000000016 0.000002680 0.000001519 10 6 0.000000045 -0.000000076 -0.000000115 11 6 0.000000096 -0.000000425 -0.000001611 12 6 -0.000000262 -0.000001270 0.000000954 13 6 0.000000102 0.000000341 -0.000000706 14 6 0.000000248 0.000001019 -0.000002793 15 6 0.000000051 -0.000001085 -0.000001438 16 6 -0.000000064 -0.000000828 -0.000000875 17 6 0.000000134 0.000001825 -0.000000294 18 6 -0.000000104 -0.000001009 -0.000000855 19 6 0.000000073 -0.000000585 -0.000001202 20 6 0.000000102 0.000002071 -0.000000614 21 6 -0.000000303 -0.000002028 0.000002637 22 6 -0.000000019 -0.000002741 -0.000001054 23 6 0.000000155 0.000000920 -0.000001127 24 6 -0.000000028 -0.000000269 -0.000000339 25 6 -0.000000114 0.000000367 0.000004179 26 6 0.000000037 -0.000001104 -0.000000325 27 6 0.000000024 0.000001224 0.000000198 28 6 0.000000012 -0.000000331 0.000000123 29 6 0.000000065 0.000001976 0.000000680 30 6 -0.000000010 0.000001266 0.000000631 31 6 0.000000086 0.000001742 0.000001168 32 1 0.000000165 -0.000001350 -0.000002271 33 1 -0.000000140 -0.000001329 0.000001412 34 1 -0.000000127 -0.000002395 0.000000487 35 1 0.000000222 0.000001876 -0.000002260 36 1 0.000000254 0.000001444 -0.000002999 37 1 0.000000265 0.000000651 -0.000003864 38 1 -0.000000000 0.000001443 0.000001480 39 1 0.000000155 0.000002698 -0.000000024 40 1 0.000000012 -0.000001522 -0.000001588 41 1 0.000000188 0.000003236 -0.000000534 42 1 -0.000000250 -0.000002906 0.000002268 43 1 -0.000000092 -0.000003501 -0.000001028 44 1 -0.000000244 0.000000996 0.000004964 45 1 -0.000000063 -0.000002243 -0.000000802 46 1 0.000000069 0.000001808 0.000000227 47 1 -0.000000060 -0.000000922 0.000000072 48 1 0.000000072 0.000003152 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001450 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 0.000000055 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.14D-11 DEPred=-2.60D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.72749004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 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2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00001 0.00001 -2.87869 D6 -0.79972 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32430 -0.00000 0.00000 0.00001 0.00001 1.32431 D8 3.02914 0.00000 0.00000 -0.00001 -0.00001 3.02913 D9 0.01535 0.00000 0.00000 0.00001 0.00001 0.01535 D10 -1.02242 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 1.05205 -0.00000 0.00000 -0.00001 -0.00001 1.05204 D12 3.12377 -0.00000 0.00000 -0.00001 -0.00001 3.12375 D13 1.96215 -0.00000 0.00000 -0.00003 -0.00003 1.96212 D14 -2.24656 -0.00000 0.00000 -0.00003 -0.00003 -2.24659 D15 -0.17485 -0.00000 0.00000 -0.00003 -0.00003 -0.17488 D16 -0.02135 -0.00000 0.00000 -0.00000 -0.00000 -0.02136 D17 3.12525 -0.00000 0.00000 0.00000 0.00000 3.12525 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12767 0.00000 0.00000 0.00001 0.00001 0.12768 D20 -0.00420 0.00000 0.00000 0.00000 0.00000 -0.00419 D21 3.13471 0.00000 0.00000 0.00000 0.00000 3.13471 D22 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D23 -3.13398 0.00000 0.00000 0.00000 0.00000 -3.13398 D24 -0.00488 -0.00000 0.00000 -0.00001 -0.00001 -0.00489 D25 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D26 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D27 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12995 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D30 -0.90657 0.00000 0.00000 0.00000 0.00000 -0.90656 D31 1.24125 -0.00000 0.00000 0.00000 0.00000 1.24125 D32 -2.99130 0.00000 0.00000 0.00000 0.00000 -2.99130 D33 -2.97252 -0.00000 0.00000 0.00000 0.00000 -2.97252 D34 -0.82470 -0.00000 0.00000 0.00000 0.00000 -0.82470 D35 1.22593 -0.00000 0.00000 0.00000 0.00000 1.22594 D36 1.18726 -0.00000 0.00000 0.00000 0.00000 1.18726 D37 -2.94811 -0.00000 0.00000 -0.00000 -0.00000 -2.94811 D38 -0.89747 -0.00000 0.00000 -0.00000 -0.00000 -0.89747 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78824 -0.00000 0.00000 -0.00001 -0.00001 -0.78825 D41 -2.89774 -0.00000 0.00000 -0.00000 -0.00000 -2.89775 D42 -2.94358 -0.00000 0.00000 -0.00001 -0.00001 -2.94359 D43 1.25902 -0.00000 0.00000 -0.00001 -0.00001 1.25901 D44 -0.85048 -0.00000 0.00000 -0.00000 -0.00000 -0.85049 D45 -0.83229 0.00000 0.00000 -0.00000 -0.00000 -0.83229 D46 -2.91288 0.00000 0.00000 -0.00000 -0.00000 -2.91288 D47 1.26081 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.88288 D67 -0.17226 0.00000 0.00000 0.00001 0.00001 -0.17225 D68 2.97220 0.00000 0.00000 0.00001 0.00001 2.97221 D69 0.00895 0.00000 0.00000 -0.00000 -0.00000 0.00895 D70 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D71 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D73 3.13810 -0.00000 0.00000 0.00000 0.00000 3.13810 D74 0.00600 0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D77 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 0.00000 -0.00000 -0.00000 0.00311 D80 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 D81 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D82 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95249 0.00000 0.00000 0.00001 0.00001 -2.95248 D90 0.18953 0.00000 0.00000 0.00001 0.00001 0.18955 D91 0.19918 0.00000 0.00000 0.00001 0.00001 0.19919 D92 -2.94198 0.00000 0.00000 0.00001 0.00001 -2.94197 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.522273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575280 2.611113 2 9 0 -3.549018 -0.892826 1.752686 3 9 0 -6.948403 -0.977033 -1.461330 4 8 0 -0.786724 0.285428 -1.240529 5 7 0 -2.176576 2.001763 0.771956 6 7 0 1.562167 -1.048762 0.241945 7 7 0 -1.970190 2.735664 -0.340501 8 7 0 -3.793253 3.475011 0.761696 9 7 0 8.674540 0.822544 -1.718250 10 6 0 -1.503634 -0.190089 -0.129146 11 6 0 -0.871356 -1.552361 0.278029 12 6 0 -1.367118 0.826949 1.029341 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777681 -2.496307 -0.923303 15 6 0 0.491060 -1.368093 0.895008 16 6 0 -3.933645 -0.747348 0.463658 17 6 0 -3.427255 -0.257163 -1.801620 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271763 -0.946248 0.173247 20 6 0 -4.761805 -0.448903 -2.146728 21 6 0 -3.273813 2.445879 1.406115 22 6 0 2.401166 -1.189165 2.394514 23 6 0 -5.660469 -0.789924 -1.148812 24 6 0 3.961480 -0.574992 0.488681 25 6 0 -2.963030 3.608054 -0.300684 26 6 0 5.147296 -0.667906 1.228102 27 6 0 4.015776 -0.122126 -0.835243 28 6 0 6.361367 -0.307429 0.665609 29 6 0 5.226184 0.239272 -1.407631 30 6 0 6.402985 0.149090 -0.656887 31 6 0 7.661387 0.522234 -1.245571 32 1 0 -1.530174 -1.985195 1.038826 33 1 0 -0.318858 1.128055 1.100288 34 1 0 -1.690835 0.404717 1.980782 35 1 0 -0.106672 -2.071761 -1.670555 36 1 0 -1.762968 -2.646167 -1.370741 37 1 0 -0.385887 -3.465411 -0.607122 38 1 0 -1.007179 1.226947 -1.351375 39 1 0 -2.700787 0.003007 -2.562544 40 1 0 -5.980665 -1.210162 0.947691 41 1 0 -5.109334 -0.338284 -3.166641 42 1 0 -3.641017 1.995453 2.317840 43 1 0 3.078625 -1.157039 3.234636 44 1 0 -3.084641 4.365036 -1.061743 45 1 0 5.127627 -1.037429 2.247898 46 1 0 3.095201 -0.057290 -1.403581 47 1 0 7.278741 -0.382214 1.238579 48 1 0 5.267625 0.592335 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723046 4.678975 0.000000 4 O 4.542651 4.240034 6.293556 0.000000 5 N 4.969738 3.350235 6.052365 2.987907 0.000000 6 N 2.561670 5.332060 8.679637 3.081409 4.854360 7 N 5.886811 4.476614 6.310545 2.866060 1.348617 8 N 7.035492 4.485500 5.892157 4.818875 2.187284 9 N 9.349406 12.822061 15.728345 9.488531 11.195463 10 C 3.804281 2.866832 5.660345 1.405436 2.463544 11 C 2.836917 3.127215 6.347194 2.385509 3.818292 12 C 3.566915 2.870808 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415932 2.829039 14 C 3.956148 4.172814 6.377733 2.799780 5.006340 15 C 1.746747 4.157370 7.813506 2.987873 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610054 2.753476 3.645578 18 C 2.536693 6.244601 9.935619 4.328060 5.669023 19 C 6.519918 2.337805 2.341775 4.861210 4.316179 20 C 7.362223 4.107718 2.351574 4.142669 4.605202 21 C 5.809639 3.367907 5.782835 4.225859 1.342880 22 C 1.716806 5.992033 10.115680 5.054762 5.811234 23 C 7.466651 3.589917 1.338452 4.991811 4.860080 24 C 3.983416 7.622749 11.090074 5.126006 6.663005 25 C 7.005420 4.981730 6.184926 4.081600 2.085483 26 C 4.705203 8.715024 12.394940 6.497352 7.808604 27 C 4.970297 8.032277 11.015266 4.836773 6.740862 28 C 6.079880 9.987000 13.495267 7.421594 8.845346 29 C 6.288640 9.395394 12.235312 6.015407 7.915669 30 C 6.759823 10.292424 13.422923 7.214648 8.892854 31 C 8.194242 11.690386 14.688102 8.451431 10.151105 32 H 2.793711 2.403872 6.051808 3.302107 4.047825 33 H 3.273672 3.865685 7.412432 2.531471 2.079010 34 H 3.199760 2.277825 6.434235 3.347909 2.061009 35 H 4.393193 4.995820 6.931918 2.490730 5.181115 36 H 4.824827 4.002496 5.448207 3.092613 5.134732 37 H 3.899067 4.710869 7.070241 3.825006 5.915945 38 H 5.158963 4.537574 6.337804 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343314 3.922844 40 H 6.935433 2.581013 2.606578 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773246 5.439617 42 H 5.661334 2.944489 5.835803 4.871669 2.129410 43 H 2.453882 6.796443 11.073653 6.086768 6.607568 44 H 7.963897 5.981786 6.605000 4.685678 3.126034 45 H 4.432967 8.691968 12.632993 6.992755 8.047762 46 H 4.894652 7.403093 10.085795 3.900434 6.063356 47 H 6.784591 10.851977 14.493273 8.464246 9.762382 48 H 7.113974 9.871687 12.354610 6.178095 8.226039 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902683 12.985822 0.000000 10 C 3.205333 2.970249 4.412359 10.351130 0.000000 11 C 2.485347 4.469583 5.834885 10.037402 1.556069 12 C 3.566370 2.425563 3.601388 10.410772 1.547609 13 C 4.643621 3.297739 4.153452 11.780602 1.531774 14 C 2.987989 5.397709 6.898517 10.049438 2.544864 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508535 4.078382 4.235192 12.891532 2.562598 17 C 5.449507 3.635233 4.542429 12.150151 2.549900 18 C 1.380016 6.078977 7.825429 6.863330 4.397176 19 C 6.835044 4.972001 4.698914 14.184701 3.855129 20 C 6.786620 4.604024 4.979370 13.503168 3.841003 21 C 6.079022 2.198654 1.320684 12.456324 3.526881 22 C 2.314560 6.480228 7.924106 7.766403 4.755468 23 C 7.359869 5.167330 5.032515 14.436647 4.321898 24 C 2.458056 6.843442 8.752881 5.388561 5.513377 25 C 6.515964 1.322263 1.354851 12.049962 4.072488 26 C 3.737740 8.043843 9.864821 4.831551 6.804799 27 C 2.835346 6.651581 8.744744 4.834892 5.564807 28 C 4.874566 8.926787 10.836623 3.508616 7.905925 29 C 4.219616 7.691459 9.824776 3.511103 6.863623 30 C 5.067176 8.769295 10.818382 2.596150 7.931468 31 C 6.471570 9.923996 11.998199 1.157623 9.260206 32 H 3.327837 4.937881 5.917109 10.937141 2.141791 33 H 3.002255 2.717937 4.206456 9.429671 2.157013 34 H 3.964616 3.301471 3.915742 11.013556 2.200144 35 H 2.736642 5.324761 7.090374 9.246024 2.805019 36 H 4.026038 5.483470 6.792508 11.004285 2.764259 37 H 3.218078 6.405813 7.851959 10.085262 3.493644 38 H 3.784054 2.055598 4.157050 9.697104 1.936053 39 H 5.210005 3.597035 4.929388 11.436019 2.718802 40 H 7.577496 5.771732 5.173994 15.033768 4.716348 41 H 7.525434 5.224026 5.630730 13.908290 4.716928 42 H 6.375712 3.225888 2.152638 13.013020 3.915704 43 H 3.356720 7.309260 8.648354 7.730724 5.766031 44 H 7.252698 2.101676 2.149233 12.298723 4.911057 45 H 4.091024 8.444824 10.107077 5.636526 7.095205 46 H 2.457838 5.881235 8.038431 5.657044 4.774003 47 H 5.840958 9.887234 11.734336 3.484614 8.890315 48 H 4.855246 7.832882 10.030394 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171768 3.063571 1.393057 3.865569 4.488809 17 C 3.540494 3.665215 1.395353 3.578471 4.884585 18 C 3.669231 4.397532 5.873518 4.266991 2.215827 19 C 4.443189 4.373028 2.449141 4.878717 5.823146 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798989 2.529501 3.432448 6.006835 5.383482 22 C 3.914182 4.486467 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507902 24 C 4.935173 5.536399 7.009761 5.305167 3.583005 25 C 5.598204 3.471375 4.013405 6.513573 6.174339 26 C 6.157034 6.686680 8.308600 6.563303 4.720354 27 C 5.212390 5.775203 7.007562 5.349928 4.119445 28 C 7.349310 7.819758 9.410526 7.634255 5.969769 29 C 6.575059 7.053782 8.279943 6.615464 5.505194 30 C 7.528947 7.979810 9.398252 7.657093 6.297704 31 C 8.912520 9.315685 10.705812 8.968462 7.718096 32 H 1.095536 2.816883 2.633993 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176295 2.632273 34 H 2.720490 1.090097 2.898700 4.205175 3.013707 35 H 2.156734 4.157004 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724734 38 H 3.224586 2.440771 2.697631 3.754802 3.745022 39 H 3.719521 3.919080 2.131040 3.554155 4.901272 40 H 5.164357 5.043937 3.425743 5.676780 6.473867 41 H 5.594657 5.741795 3.423487 5.334120 6.994420 42 H 4.941541 2.862909 3.749455 6.235351 5.514704 43 H 4.949763 5.344546 7.149276 5.826936 3.494838 44 H 6.458266 4.454276 4.801500 7.240114 7.034435 45 H 6.335087 6.866040 8.578384 6.859847 4.841219 46 H 4.560332 5.158807 6.151008 4.602031 3.712582 47 H 8.289511 8.732511 10.400807 8.605177 6.867504 48 H 7.044919 7.487022 8.529245 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765453 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394157 4.197564 6.839894 4.125323 4.818358 22 C 6.637261 7.242007 1.368108 7.991676 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742087 1.474970 9.246086 9.113561 25 C 4.527233 4.172315 7.361971 5.128014 4.806492 26 C 9.113406 9.103343 2.508848 10.476019 10.470326 27 C 8.079068 7.506720 2.481873 9.378412 8.881031 28 C 10.306386 10.094894 3.779219 11.661056 11.474068 29 C 9.400937 8.676618 3.761310 10.682300 10.038914 30 C 10.435763 9.905003 4.267204 11.755366 11.279618 31 C 11.788896 11.129899 5.705714 13.093352 12.493635 32 H 2.764011 3.827943 4.316423 3.978458 4.790761 33 H 4.121786 4.472363 3.626685 5.449166 5.724482 34 H 2.942637 4.214238 4.642646 4.232651 5.214965 35 H 4.577626 3.786320 4.055878 5.598620 4.952845 36 H 3.417948 2.943272 5.331434 4.193479 3.797782 37 H 4.595761 4.579258 4.296011 5.552201 5.533386 38 H 3.969431 2.874381 4.901450 5.023338 4.187872 39 H 3.352741 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323639 4.699991 7.061404 3.989012 5.211852 43 H 7.551032 8.276481 2.211950 8.896377 9.535873 44 H 5.402233 4.693562 8.106446 5.875239 5.211917 45 H 9.239821 9.497022 2.735936 10.604707 10.837895 46 H 7.305302 6.537647 2.666694 8.560533 7.901783 47 H 11.245062 11.129996 4.657203 12.608260 12.507578 48 H 9.738724 8.758991 4.631821 10.965084 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763843 8.815017 0.000000 24 C 7.894099 2.538500 9.762657 0.000000 25 C 2.088158 7.684531 5.228547 8.128334 0.000000 26 C 8.980112 3.028771 11.066724 1.400548 9.295074 27 C 8.047139 3.765218 9.704329 1.400289 7.931187 28 C 10.048172 4.410189 12.167558 2.421230 10.159189 29 C 9.221509 4.947470 10.938256 2.420434 8.923971 30 C 10.157344 5.207353 12.109941 2.792413 9.990674 31 C 11.415361 6.621860 13.386671 4.230940 11.103753 32 H 4.775939 4.234028 4.824290 5.696454 5.927209 33 H 3.249916 3.800403 6.104908 4.647119 3.886485 34 H 2.646205 4.410908 5.194181 5.927466 4.133393 35 H 6.317100 4.857265 5.723633 4.842776 6.503509 36 H 5.993539 5.800002 4.322661 6.365259 6.457588 37 H 6.880159 4.686020 5.939097 5.334315 7.534552 38 H 3.771893 5.611248 5.075618 5.596460 3.255607 39 H 4.695342 7.212740 3.374477 7.350500 4.263935 40 H 4.572071 8.505812 2.162048 9.972982 5.820633 41 H 5.659576 9.383925 2.139944 9.782488 5.328594 42 H 1.081186 6.830494 4.884074 8.231097 3.149098 43 H 7.528478 1.079716 9.783719 2.942529 8.467951 44 H 3.131976 8.537502 5.763339 8.743884 1.080287 45 H 9.133796 2.734613 11.312909 2.160692 9.671324 46 H 7.397607 4.023475 8.789961 2.144554 7.166121 47 H 10.926234 5.077213 13.163929 3.406425 11.098894 48 H 9.545819 5.889416 11.089651 3.405707 9.021120 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755054 4.909000 6.846529 6.150372 7.016353 34 H 6.962549 6.385372 8.189921 7.704146 8.516606 35 H 6.162564 4.636098 7.099723 5.818021 6.952362 36 H 7.643248 6.328620 8.696047 7.561440 8.660591 37 H 6.466080 5.532110 7.557655 6.772063 7.691286 38 H 6.936983 5.226517 7.792177 6.311378 7.520281 39 H 8.741368 6.936242 9.624966 8.014145 9.302233 40 H 11.144693 10.212322 12.378217 11.543044 12.560933 41 H 11.163371 9.420710 12.093968 10.500029 11.792789 42 H 9.247457 8.547079 10.396193 9.777043 10.636731 43 H 2.923154 4.302698 4.254191 5.302107 5.282167 44 H 9.916585 8.402490 10.679080 9.285008 10.390051 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339927 3.341166 0.000000 34 H 9.893797 2.573863 1.783483 0.000000 35 H 8.200742 3.061796 4.238091 4.687726 0.000000 36 H 9.943485 2.509401 4.736685 4.532748 1.778523 37 H 9.003752 2.491902 4.900987 4.835083 1.775137 38 H 8.697808 4.037876 2.548376 3.499531 3.434277 39 H 10.458425 4.277049 4.511724 4.671528 3.439438 40 H 13.925415 4.518391 6.127529 4.698697 6.488556 41 H 12.943041 5.762695 6.580691 6.223676 5.501803 42 H 11.942052 4.683705 3.643015 2.539145 6.703814 43 H 6.625249 5.171890 4.617357 5.172909 5.919775 44 H 11.413940 6.866891 4.775142 5.184956 7.118378 45 H 4.588771 6.832746 5.972480 6.974422 6.619819 46 H 4.605526 5.574609 4.396612 5.879924 3.792277 47 H 2.671226 8.955805 7.747486 9.034569 8.115538 48 H 2.672553 8.056061 6.631183 8.241826 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052543 4.605687 2.415215 0.000000 40 H 5.022570 6.229376 5.996729 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506494 4.295010 42 H 6.219110 6.998022 4.581576 5.354625 4.198479 43 H 6.846022 5.664850 6.588527 8.267684 9.343644 44 H 7.141376 8.294929 3.774564 4.628935 6.596029 45 H 7.947508 6.666714 7.464450 9.246995 11.185460 46 H 5.505013 4.936357 4.299013 5.911033 9.446107 47 H 9.679181 8.465179 8.829142 10.685874 13.288415 48 H 7.813023 7.194272 6.398717 7.991242 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138551 0.000000 43 H 10.425419 7.478791 0.000000 44 H 5.536352 4.164859 9.324056 0.000000 45 H 11.601784 9.278598 2.277360 10.372159 0.000000 46 H 8.396531 7.964883 4.766842 7.606856 4.292403 47 H 13.148091 11.227610 4.714401 11.628738 2.464817 48 H 10.444476 10.192806 6.321582 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957181518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2431 727. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000003116 -0.000001588 2 9 0.000000036 -0.000002295 -0.000001115 3 9 0.000000183 0.000001172 -0.000001354 4 8 0.000000172 0.000001464 0.000000503 5 7 -0.000000444 -0.000001125 0.000002192 6 7 0.000000154 -0.000000206 -0.000001054 7 7 0.000000128 0.000000447 0.000003000 8 7 0.000000012 -0.000001165 0.000004303 9 7 0.000000108 0.000002462 0.000001528 10 6 -0.000000021 0.000000106 -0.000000298 11 6 0.000000077 -0.000000376 -0.000001773 12 6 -0.000000120 -0.000001444 0.000000909 13 6 0.000000069 0.000000374 -0.000000223 14 6 0.000000225 0.000000971 -0.000002766 15 6 -0.000000080 -0.000000891 -0.000001371 16 6 0.000000001 -0.000000888 -0.000000977 17 6 0.000000002 0.000001798 -0.000000476 18 6 0.000000145 -0.000001168 -0.000000781 19 6 0.000000024 -0.000000594 -0.000001291 20 6 0.000000147 0.000002105 -0.000000623 21 6 -0.000000489 -0.000001648 0.000002915 22 6 -0.000000151 -0.000002380 -0.000001143 23 6 0.000000064 0.000000860 -0.000001109 24 6 0.000000021 -0.000000326 -0.000000325 25 6 -0.000000439 -0.000000262 0.000003841 26 6 -0.000000222 -0.000001035 -0.000000347 27 6 0.000000032 0.000001127 0.000000358 28 6 0.000000011 -0.000000347 0.000000234 29 6 -0.000000062 0.000001959 0.000000564 30 6 -0.000000069 0.000001102 0.000000681 31 6 0.000000161 0.000002148 0.000001028 32 1 -0.000000018 -0.000001327 -0.000002192 33 1 -0.000000142 -0.000001253 0.000001364 34 1 -0.000000144 -0.000002447 0.000000536 35 1 0.000000216 0.000001878 -0.000002233 36 1 0.000000239 0.000001416 -0.000003002 37 1 0.000000271 0.000000637 -0.000003846 38 1 -0.000000026 0.000001478 0.000001487 39 1 0.000000097 0.000002729 -0.000000015 40 1 0.000000038 -0.000001535 -0.000001602 41 1 0.000000194 0.000003249 -0.000000518 42 1 -0.000000212 -0.000002932 0.000002153 43 1 -0.000000145 -0.000003496 -0.000001054 44 1 -0.000000246 0.000000955 0.000004922 45 1 -0.000000046 -0.000002171 -0.000000813 46 1 0.000000068 0.000001784 0.000000216 47 1 -0.000000002 -0.000000892 0.000000084 48 1 0.000000121 0.000003096 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001448 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 0.000000095 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= -4.55D-13 DEPred=-1.52D-11 R= 2.99D-02 Trust test= 2.99D-02 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.79357246D-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= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00001 0.00001 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79973 D7 1.32431 0.00000 0.00000 -0.00001 -0.00001 1.32430 D8 3.02913 -0.00000 0.00000 0.00001 0.00001 3.02914 D9 0.01535 -0.00000 0.00000 -0.00001 -0.00001 0.01534 D10 -1.02244 0.00000 0.00000 0.00002 0.00002 -1.02241 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0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000033 0.000004 NO Predicted change in Energy=-4.255233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575260 2.611104 2 9 0 -3.549008 -0.892845 1.752676 3 9 0 -6.948403 -0.977055 -1.461331 4 8 0 -0.786728 0.285451 -1.240534 5 7 0 -2.176594 2.001761 0.771964 6 7 0 1.562172 -1.048754 0.241938 7 7 0 -1.970236 2.735658 -0.340501 8 7 0 -3.793259 3.475022 0.761752 9 7 0 8.674566 0.822485 -1.718246 10 6 0 -1.503636 -0.190078 -0.129154 11 6 0 -0.871353 -1.552349 0.278013 12 6 0 -1.367125 0.826953 1.029338 13 6 0 -2.977650 -0.400921 -0.488541 14 6 0 -0.777672 -2.496289 -0.923323 15 6 0 0.491062 -1.368080 0.894997 16 6 0 -3.933641 -0.747359 0.463651 17 6 0 -3.427262 -0.257152 -1.801625 18 6 0 2.658346 -0.942777 1.073572 19 6 0 -5.271758 -0.946269 0.173241 20 6 0 -4.761811 -0.448901 -2.146731 21 6 0 -3.273806 2.445889 1.406159 22 6 0 2.401160 -1.189143 2.394511 23 6 0 -5.660469 -0.789938 -1.148815 24 6 0 3.961485 -0.574990 0.488682 25 6 0 -2.963072 3.608051 -0.300658 26 6 0 5.147293 -0.667868 1.228119 27 6 0 4.015795 -0.122171 -0.835258 28 6 0 6.361369 -0.307405 0.665627 29 6 0 5.226207 0.239214 -1.407645 30 6 0 6.403000 0.149065 -0.656885 31 6 0 7.661408 0.522193 -1.245569 32 1 0 -1.530171 -1.985190 1.038806 33 1 0 -0.318866 1.128068 1.100282 34 1 0 -1.690834 0.404712 1.980778 35 1 0 -0.106665 -2.071736 -1.670573 36 1 0 -1.762958 -2.646151 -1.370764 37 1 0 -0.385873 -3.465392 -0.607147 38 1 0 -1.007197 1.226967 -1.351379 39 1 0 -2.700798 0.003029 -2.562549 40 1 0 -5.980656 -1.210195 0.947685 41 1 0 -5.109343 -0.338278 -3.166642 42 1 0 -3.640984 1.995469 2.317896 43 1 0 3.078614 -1.157017 3.234636 44 1 0 -3.084703 4.365030 -1.061717 45 1 0 5.127615 -1.037352 2.247930 46 1 0 3.095226 -0.057361 -1.403610 47 1 0 7.278737 -0.382164 1.238612 48 1 0 5.267658 0.592238 -2.431992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429327 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542648 4.240033 6.293561 0.000000 5 N 4.969724 3.350233 6.052364 2.987908 0.000000 6 N 2.561670 5.332054 8.679640 3.081421 4.854373 7 N 5.886806 4.476599 6.310518 2.866054 1.348616 8 N 7.035469 4.485516 5.892200 4.818894 2.187283 9 N 9.349407 12.822068 15.728367 9.488557 11.195514 10 C 3.804275 2.866830 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347190 2.385510 3.818290 12 C 3.566902 2.870808 6.372483 2.404663 1.449709 13 C 4.982548 2.364633 4.128575 2.415935 2.829036 14 C 3.956153 4.172806 6.377730 2.799783 5.006340 15 C 1.746748 4.157358 7.813502 2.987876 4.299692 16 C 5.211766 1.353031 3.584286 3.724782 3.277184 17 C 6.212554 3.612753 3.610054 2.753481 3.645576 18 C 2.536694 6.244591 9.935619 4.328068 5.669032 19 C 6.519903 2.337806 2.341775 4.861213 4.316178 20 C 7.362216 4.107718 2.351574 4.142674 4.605201 21 C 5.809612 3.367930 5.782880 4.225876 1.342880 22 C 1.716806 5.992015 10.115672 5.054762 5.811228 23 C 7.466639 3.589917 1.338452 4.991816 4.860078 24 C 3.983416 7.622744 11.090080 5.126020 6.663026 25 C 7.005408 4.981724 6.184919 4.081606 2.085482 26 C 4.705202 8.715011 12.394942 6.497359 7.808605 27 C 4.970299 8.032284 11.015281 4.836800 6.740915 28 C 6.079880 9.986991 13.495274 7.421606 8.845359 29 C 6.288642 9.395402 12.235331 6.015435 7.915727 30 C 6.759825 10.292426 13.422937 7.214669 8.892892 31 C 8.194244 11.690390 14.688120 8.451454 10.151150 32 H 2.793712 2.403858 6.051798 3.302107 4.047820 33 H 3.273666 3.865685 7.412433 2.531466 2.079011 34 H 3.199738 2.277827 6.434238 3.347907 2.061009 35 H 4.393198 4.995813 6.931918 2.490733 5.181117 36 H 4.824830 4.002491 5.448204 3.092617 5.134732 37 H 3.899074 4.710858 7.070237 3.825009 5.915944 38 H 5.158963 4.537572 6.337801 0.973316 2.544873 39 H 6.411975 4.488119 4.496153 2.343320 3.922843 40 H 6.935414 2.581013 2.606578 5.831136 4.981810 41 H 8.315984 5.190556 2.588100 4.773251 5.439616 42 H 5.661298 2.944536 5.835878 4.871690 2.129410 43 H 2.453880 6.796423 11.073643 6.086767 6.607560 44 H 7.963888 5.981775 6.604978 4.685683 3.126033 45 H 4.432966 8.691947 12.632991 6.992756 8.047742 46 H 4.894655 7.403109 10.085814 3.900472 6.063431 47 H 6.784590 10.851964 14.493277 8.464254 9.762384 48 H 7.113976 9.871703 12.354635 6.178129 8.226115 6 7 8 9 10 6 N 0.000000 7 N 5.209502 0.000000 8 N 7.029608 2.255001 0.000000 9 N 7.611177 10.902763 12.985877 0.000000 10 C 3.205341 2.970238 4.412374 10.351150 0.000000 11 C 2.485347 4.469576 5.834895 10.037403 1.556069 12 C 3.566379 2.425563 3.601388 10.410802 1.547609 13 C 4.643627 3.297715 4.153478 11.780622 1.531774 14 C 2.987986 5.397700 6.898536 10.049426 2.544865 15 C 1.294501 4.942176 6.467518 8.865515 2.532863 16 C 5.508534 4.078361 4.235219 12.891546 2.562597 17 C 5.449517 3.635206 4.542464 12.150178 2.549901 18 C 1.380016 6.079002 7.825432 6.863331 4.397181 19 C 6.835044 4.971978 4.698949 14.184717 3.855128 20 C 6.786628 4.603996 4.979412 13.503195 3.841004 21 C 6.079031 2.198654 1.320684 12.456362 3.526898 22 C 2.314559 6.480236 7.924088 7.766405 4.755466 23 C 7.359872 5.167302 5.032556 14.436669 4.321898 24 C 2.458056 6.843482 8.752897 5.388562 5.513386 25 C 6.515986 1.322263 1.354851 12.050044 4.072487 26 C 3.737743 8.043866 9.864811 4.831550 6.804802 27 C 2.835343 6.651657 8.744802 4.834894 5.564828 28 C 4.874567 8.926824 10.836626 3.508616 7.905932 29 C 4.219613 7.691543 9.824841 3.511105 6.863645 30 C 5.067176 8.769359 10.818420 2.596150 7.931483 31 C 6.471570 9.924069 11.998246 1.157623 9.260223 32 H 3.327836 4.937869 5.917114 10.937140 2.141790 33 H 3.002267 2.717945 4.206448 9.429704 2.157012 34 H 3.964615 3.301471 3.915740 11.013575 2.200144 35 H 2.736641 5.324756 7.090395 9.246016 2.805020 36 H 4.026037 5.483455 6.792533 11.004276 2.764261 37 H 3.218069 6.405804 7.851975 10.085237 3.493645 38 H 3.784074 2.055594 4.157068 9.697151 1.936052 39 H 5.210020 3.597010 4.929420 11.436052 2.718804 40 H 7.577492 5.771711 5.174025 15.033779 4.716347 41 H 7.525444 5.223997 5.630774 13.908321 4.716929 42 H 6.375714 3.225888 2.152638 13.013037 3.915728 43 H 3.356719 7.309269 8.648328 7.730728 5.766028 44 H 7.252724 2.101676 2.149233 12.298824 4.911054 45 H 4.091029 8.444825 10.107039 5.636524 7.095202 46 H 2.457833 5.881332 8.038516 5.657046 4.774032 47 H 5.840960 9.887260 11.734324 3.484613 8.890318 48 H 4.855243 7.832988 10.030486 3.488477 7.194825 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171762 3.063571 1.393056 3.865565 4.488802 17 C 3.540495 3.665215 1.395354 3.578474 4.884587 18 C 3.669232 4.397536 5.873522 4.266991 2.215828 19 C 4.443183 4.373029 2.449141 4.878712 5.823139 20 C 4.715151 4.820696 2.436212 4.643478 6.139191 21 C 4.799000 2.529502 3.432480 6.006854 5.383481 22 C 3.914182 4.486459 6.153445 4.777199 2.434962 23 C 5.054972 5.078532 2.790128 5.177276 6.507899 24 C 4.935173 5.536410 7.009769 5.305163 3.583005 25 C 5.598203 3.471375 4.013399 6.513575 6.174343 26 C 6.157037 6.686677 8.308603 6.563310 4.720355 27 C 5.212388 5.775239 7.007581 5.349908 4.119443 28 C 7.349313 7.819762 9.410533 7.634257 5.969770 29 C 6.575057 7.053819 8.279964 6.615444 5.505193 30 C 7.528948 7.979833 9.398267 7.657084 6.297704 31 C 8.912521 9.315712 10.705829 8.968452 7.718096 32 H 1.095536 2.816882 2.633988 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176295 2.632276 34 H 2.720486 1.090097 2.898702 4.205173 3.013699 35 H 2.156734 4.157004 3.525817 1.090357 2.726639 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724733 38 H 3.224588 2.440773 2.697627 3.754803 3.745030 39 H 3.719525 3.919080 2.131041 3.554162 4.901279 40 H 5.164349 5.043937 3.425742 5.676773 6.473857 41 H 5.594656 5.741795 3.423487 5.334123 6.994422 42 H 4.941557 2.862909 3.749504 6.235379 5.514699 43 H 4.949762 5.344537 7.149270 5.826939 3.494837 44 H 6.458263 4.454276 4.801486 7.240113 7.034441 45 H 6.335093 6.866021 8.578382 6.859865 4.841222 46 H 4.560328 5.158859 6.151033 4.601998 3.712580 47 H 8.289514 8.732507 10.400812 8.605185 6.867506 48 H 7.044916 7.487072 8.529272 6.954214 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765461 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103888 2.426868 0.000000 21 C 3.394192 4.197602 6.839890 4.125364 4.818402 22 C 6.637251 7.242008 1.368108 7.991665 8.513460 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742100 1.474970 9.246088 9.113572 25 C 4.527226 4.172310 7.361990 5.128006 4.806486 26 C 9.113401 9.103353 2.508848 10.476015 10.470334 27 C 8.079081 7.506742 2.481873 9.378425 8.881052 28 C 10.306386 10.094908 3.779219 11.661057 11.474081 29 C 9.400951 8.676643 3.761310 10.682315 10.038937 30 C 10.435771 9.905024 4.267205 11.755375 11.279637 31 C 11.788907 11.129922 5.705715 13.093364 12.493658 32 H 2.764000 3.827940 4.316423 3.978447 4.790755 33 H 4.121786 4.472362 3.626693 5.449166 5.724481 34 H 2.942639 4.214240 4.642641 4.232653 5.214967 35 H 4.577623 3.786325 4.055880 5.598618 4.952849 36 H 3.417945 2.943275 5.331434 4.193475 3.797783 37 H 4.595755 4.579261 4.296007 5.552194 5.533387 38 H 3.969429 2.874377 4.901467 5.023335 4.187869 39 H 3.352740 1.083720 6.544949 3.872409 2.150563 40 H 2.153782 3.871281 8.644056 1.082569 3.411826 41 H 3.837792 2.167775 8.870278 3.398654 1.083160 42 H 3.323700 4.700046 7.061388 3.989083 5.211918 43 H 7.551020 8.276479 2.211950 8.896363 9.535870 44 H 5.402218 4.693546 8.106472 5.875221 5.211898 45 H 9.239810 9.497027 2.735936 10.604697 10.837899 46 H 7.305322 6.537674 2.666694 8.560551 7.901808 47 H 11.245058 11.130008 4.657203 12.608257 12.507589 48 H 9.738745 8.759022 4.631821 10.965105 10.087398 21 22 23 24 25 21 C 0.000000 22 C 6.811427 0.000000 23 C 4.763888 8.815009 0.000000 24 C 7.894106 2.538501 9.762664 0.000000 25 C 2.088158 7.684530 5.228540 8.128369 0.000000 26 C 8.980094 3.028769 11.066726 1.400548 9.295088 27 C 8.047183 3.765220 9.704345 1.400289 7.931263 28 C 10.048165 4.410188 12.167565 2.421230 10.159218 29 C 9.221558 4.947473 10.938275 2.420435 8.924056 30 C 10.157368 5.207355 12.109955 2.792413 9.990736 31 C 11.415392 6.621862 13.386689 4.230941 11.103826 32 H 4.775947 4.234027 4.824280 5.696454 5.927202 33 H 3.249905 3.800400 6.104908 4.647135 3.886487 34 H 2.646203 4.410892 5.194183 5.927468 4.133391 35 H 6.317120 4.857269 5.723634 4.842775 6.503516 36 H 5.993566 5.800004 4.322659 6.365257 6.457589 37 H 6.880174 4.686024 5.939093 5.334304 7.534553 38 H 3.771910 5.611255 5.075616 5.596487 3.255614 39 H 4.695375 7.212746 3.374476 7.350519 4.263933 40 H 4.572109 8.505797 2.162048 9.972980 5.820625 41 H 5.659619 9.383925 2.139944 9.782502 5.328589 42 H 1.081186 6.830456 4.884147 8.231089 3.149098 43 H 7.528446 1.079716 9.783709 2.942530 8.467949 44 H 3.131976 8.537508 5.763319 8.743929 1.080287 45 H 9.133752 2.734608 11.312906 2.160692 9.671313 46 H 7.397677 4.023479 8.789982 2.144554 7.166221 47 H 10.926212 5.077211 13.163933 3.406425 11.098911 48 H 9.545891 5.889420 11.089676 3.405707 9.021232 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808795 6.143345 8.076548 7.522083 8.388421 33 H 5.755052 4.909042 6.846536 6.150415 7.016379 34 H 6.962536 6.385396 8.189915 7.704172 8.516618 35 H 6.162575 4.636079 7.099729 5.818001 6.952356 36 H 7.643256 6.328604 8.696051 7.561423 8.660584 37 H 6.466086 5.532074 7.557653 6.772027 7.691266 38 H 6.936999 5.226567 7.792200 6.311430 7.520321 39 H 8.741384 6.936269 9.624987 8.014175 9.302259 40 H 11.144685 10.212331 12.378213 11.543056 12.560938 41 H 11.163384 9.420732 12.093985 10.500055 11.792813 42 H 9.247421 8.547107 10.396168 9.777074 10.636736 43 H 2.923150 4.302703 4.254190 5.302112 5.282171 44 H 9.916610 8.402578 10.679122 9.285109 10.390128 45 H 1.084859 3.402902 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339956 3.341169 0.000000 34 H 9.893813 2.573860 1.783483 0.000000 35 H 8.200734 3.061796 4.238090 4.687724 0.000000 36 H 9.943477 2.509400 4.736686 4.532747 1.778523 37 H 9.003730 2.491902 4.900987 4.835079 1.775137 38 H 8.697851 4.037875 2.548376 3.499533 3.434280 39 H 10.458455 4.277049 4.511723 4.671530 3.439448 40 H 13.925423 4.518377 6.127529 4.698699 6.488551 41 H 12.943068 5.762689 6.580690 6.223678 5.501808 42 H 11.942064 4.683722 3.642998 2.539142 6.703839 43 H 6.625253 5.171889 4.617353 5.172890 5.919780 44 H 11.414030 6.866881 4.775146 5.184955 7.118382 45 H 4.588770 6.832751 5.972461 6.974394 6.619841 46 H 4.605527 5.574605 4.396674 5.879963 3.792239 47 H 2.671226 8.955806 7.747484 9.034555 8.115551 48 H 2.672554 8.056057 6.631239 8.241864 6.046475 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052549 4.605695 2.415210 0.000000 40 H 5.022564 6.229366 5.996727 4.954909 0.000000 41 H 4.444070 6.216191 4.751081 2.506493 4.295010 42 H 6.219150 6.998044 4.581595 5.354672 4.198550 43 H 6.846024 5.664854 6.588533 8.267688 9.343626 44 H 7.141371 8.294927 3.774569 4.628923 6.596012 45 H 7.947526 6.666738 7.464454 9.247008 11.185445 46 H 5.504985 4.936303 4.299081 5.911064 9.446123 47 H 9.679190 8.465186 8.829159 10.685893 13.288407 48 H 7.812997 7.194223 6.398782 7.991277 11.882573 41 42 43 44 45 41 H 0.000000 42 H 6.138616 0.000000 43 H 10.425418 7.478742 0.000000 44 H 5.536332 4.164859 9.324062 0.000000 45 H 11.601793 9.278536 2.277348 10.372157 0.000000 46 H 8.396556 7.964938 4.766849 7.606967 4.292403 47 H 13.148107 11.227569 4.714397 11.628768 2.464816 48 H 10.444507 10.192860 6.321589 9.266798 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5946216717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2260 2176. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000086 -0.000002751 -0.000001673 2 9 -0.000000148 -0.000002231 -0.000001062 3 9 0.000000123 0.000001163 -0.000001370 4 8 -0.000000140 0.000001150 0.000000322 5 7 0.000000395 -0.000000898 0.000002697 6 7 -0.000000023 -0.000000152 -0.000001010 7 7 -0.000000731 -0.000000033 0.000003174 8 7 -0.000000751 -0.000001323 0.000003312 9 7 -0.000000035 0.000002725 0.000001526 10 6 0.000000028 -0.000000083 -0.000000065 11 6 0.000000107 -0.000000452 -0.000001573 12 6 -0.000000272 -0.000001182 0.000001030 13 6 0.000000133 0.000000297 -0.000000829 14 6 0.000000260 0.000001040 -0.000002783 15 6 0.000000060 -0.000001189 -0.000001485 16 6 -0.000000076 -0.000000812 -0.000000909 17 6 0.000000231 0.000001803 -0.000000160 18 6 -0.000000154 -0.000000935 -0.000000866 19 6 0.000000168 -0.000000579 -0.000001117 20 6 0.000000102 0.000002082 -0.000000628 21 6 -0.000000157 -0.000002060 0.000002565 22 6 0.000000030 -0.000002833 -0.000001057 23 6 0.000000119 0.000000916 -0.000001161 24 6 -0.000000030 -0.000000252 -0.000000352 25 6 0.000000131 0.000000760 0.000004412 26 6 0.000000103 -0.000001119 -0.000000350 27 6 0.000000047 0.000001254 0.000000167 28 6 0.000000056 -0.000000286 0.000000020 29 6 0.000000140 0.000001974 0.000000715 30 6 -0.000000003 0.000001269 0.000000673 31 6 -0.000000034 0.000001644 0.000001222 32 1 0.000000215 -0.000001328 -0.000002307 33 1 -0.000000153 -0.000001374 0.000001426 34 1 -0.000000107 -0.000002339 0.000000448 35 1 0.000000220 0.000001871 -0.000002265 36 1 0.000000257 0.000001448 -0.000003001 37 1 0.000000259 0.000000649 -0.000003869 38 1 -0.000000021 0.000001416 0.000001448 39 1 0.000000180 0.000002716 -0.000000030 40 1 -0.000000012 -0.000001517 -0.000001593 41 1 0.000000177 0.000003237 -0.000000554 42 1 -0.000000271 -0.000002945 0.000002334 43 1 -0.000000068 -0.000003508 -0.000001003 44 1 -0.000000247 0.000000979 0.000004972 45 1 -0.000000071 -0.000002263 -0.000000781 46 1 0.000000074 0.000001813 0.000000234 47 1 -0.000000095 -0.000000922 0.000000044 48 1 0.000000072 0.000003159 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000105 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= 2.23D-11 DEPred=-4.26D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.37167022D-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= 2.99135043D-03 Quartic linear search produced a step of -0.66391. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.034752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575270 2.611109 2 9 0 -3.549010 -0.892838 1.752683 3 9 0 -6.948405 -0.977038 -1.461324 4 8 0 -0.786726 0.285436 -1.240533 5 7 0 -2.176580 2.001762 0.771957 6 7 0 1.562169 -1.048760 0.241942 7 7 0 -1.970203 2.735663 -0.340501 8 7 0 -3.793257 3.475010 0.761710 9 7 0 8.674551 0.822521 -1.718246 10 6 0 -1.503634 -0.190086 -0.129150 11 6 0 -0.871355 -1.552357 0.278022 12 6 0 -1.367119 0.826950 1.029339 13 6 0 -2.977649 -0.400924 -0.488535 14 6 0 -0.777678 -2.496301 -0.923311 15 6 0 0.491061 -1.368089 0.895003 16 6 0 -3.933642 -0.747355 0.463657 17 6 0 -3.427260 -0.257155 -1.801620 18 6 0 2.658345 -0.942784 1.073574 19 6 0 -5.271760 -0.946257 0.173248 20 6 0 -4.761811 -0.448898 -2.146725 21 6 0 -3.273813 2.445878 1.406126 22 6 0 2.401163 -1.189153 2.394513 23 6 0 -5.660470 -0.789927 -1.148809 24 6 0 3.961482 -0.574990 0.488682 25 6 0 -2.963044 3.608051 -0.300678 26 6 0 5.147294 -0.667894 1.228108 27 6 0 4.015783 -0.122140 -0.835247 28 6 0 6.361368 -0.307422 0.665616 29 6 0 5.226193 0.239253 -1.407635 30 6 0 6.402991 0.149081 -0.656885 31 6 0 7.661396 0.522218 -1.245568 32 1 0 -1.530173 -1.985194 1.038818 33 1 0 -0.318859 1.128059 1.100283 34 1 0 -1.690832 0.404715 1.980779 35 1 0 -0.106668 -2.071754 -1.670562 36 1 0 -1.762964 -2.646161 -1.370751 37 1 0 -0.385884 -3.465406 -0.607132 38 1 0 -1.007184 1.226954 -1.351377 39 1 0 -2.700795 0.003021 -2.562544 40 1 0 -5.980659 -1.210178 0.947692 41 1 0 -5.109342 -0.338274 -3.166637 42 1 0 -3.641009 1.995453 2.317853 43 1 0 3.078619 -1.157025 3.234636 44 1 0 -3.084662 4.365031 -1.061737 45 1 0 5.127622 -1.037404 2.247909 46 1 0 3.095211 -0.057312 -1.403591 47 1 0 7.278740 -0.382199 1.238592 48 1 0 5.267638 0.592303 -2.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542650 4.240033 6.293558 0.000000 5 N 4.969730 3.350239 6.052364 2.987907 0.000000 6 N 2.561670 5.332055 8.679639 3.081415 4.854364 7 N 5.886806 4.476614 6.310538 2.866058 1.348616 8 N 7.035481 4.485508 5.892162 4.818878 2.187283 9 N 9.349406 12.822062 15.728356 9.488543 11.195480 10 C 3.804277 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127208 6.347193 2.385509 3.818291 12 C 3.566907 2.870810 6.372482 2.404664 1.449709 13 C 4.982551 2.364634 4.128574 2.415933 2.829038 14 C 3.956151 4.172808 6.377734 2.799781 5.006340 15 C 1.746748 4.157361 7.813505 2.987875 4.299691 16 C 5.211772 1.353031 3.584286 3.724781 3.277187 17 C 6.212556 3.612753 3.610054 2.753478 3.645574 18 C 2.536693 6.244593 9.935619 4.328063 5.669023 19 C 6.519909 2.337806 2.341775 4.861211 4.316180 20 C 7.362220 4.107718 2.351574 4.142671 4.605199 21 C 5.809626 3.367917 5.782842 4.225862 1.342880 22 C 1.716806 5.992021 10.115676 5.054761 5.811227 23 C 7.466644 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622743 11.090076 5.126012 6.663010 25 C 7.005412 4.981732 6.184920 4.081600 2.085482 26 C 4.705202 8.715016 12.394941 6.497356 7.808603 27 C 4.970297 8.032276 11.015274 4.836784 6.740878 28 C 6.079880 9.986993 13.495271 7.421600 8.845349 29 C 6.288641 9.395395 12.235322 6.015418 7.915688 30 C 6.759824 10.292422 13.422930 7.214657 8.892866 31 C 8.194243 11.690385 14.688111 8.451441 10.151120 32 H 2.793711 2.403861 6.051804 3.302107 4.047823 33 H 3.273668 3.865686 7.412432 2.531468 2.079010 34 H 3.199747 2.277828 6.434236 3.347908 2.061009 35 H 4.393195 4.995815 6.931922 2.490732 5.181117 36 H 4.824829 4.002492 5.448208 3.092613 5.134731 37 H 3.899072 4.710859 7.070241 3.825008 5.915945 38 H 5.158961 4.537575 6.337805 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922839 40 H 6.935421 2.581013 2.606578 5.831135 4.981813 41 H 8.315987 5.190557 2.588100 4.773248 5.439613 42 H 5.661319 2.944505 5.835817 4.871673 2.129410 43 H 2.453881 6.796430 11.073647 6.086767 6.607560 44 H 7.963890 5.981786 6.604989 4.685677 3.126034 45 H 4.432966 8.691956 12.632992 6.992757 8.047753 46 H 4.894653 7.403097 10.085804 3.900449 6.063380 47 H 6.784591 10.851968 14.493275 8.464251 9.762382 48 H 7.113975 9.871691 12.354623 6.178109 8.226064 6 7 8 9 10 6 N 0.000000 7 N 5.209486 0.000000 8 N 7.029598 2.255001 0.000000 9 N 7.611177 10.902710 12.985844 0.000000 10 C 3.205336 2.970246 4.412361 10.351138 0.000000 11 C 2.485347 4.469581 5.834885 10.037403 1.556069 12 C 3.566372 2.425563 3.601388 10.410782 1.547609 13 C 4.643624 3.297732 4.153455 11.780611 1.531774 14 C 2.987988 5.397706 6.898520 10.049435 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508533 4.078379 4.235199 12.891538 2.562597 17 C 5.449513 3.635223 4.542430 12.150165 2.549900 18 C 1.380016 6.078983 7.825428 6.863330 4.397178 19 C 6.835043 4.971997 4.698922 14.184708 3.855128 20 C 6.786625 4.604014 4.979372 13.503182 3.841003 21 C 6.079025 2.198654 1.320684 12.456339 3.526884 22 C 2.314559 6.480226 7.924097 7.766404 4.755466 23 C 7.359871 5.167322 5.032520 14.436658 4.321898 24 C 2.458056 6.843453 8.752886 5.388561 5.513380 25 C 6.515971 1.322263 1.354851 12.049992 4.072486 26 C 3.737741 8.043849 9.864818 4.831551 6.804800 27 C 2.835346 6.651604 8.744763 4.834893 5.564815 28 C 4.874566 8.926798 10.836625 3.508616 7.905927 29 C 4.219615 7.691486 9.824799 3.511104 6.863631 30 C 5.067176 8.769315 10.818397 2.596150 7.931473 31 C 6.471571 9.924020 11.998218 1.157623 9.260213 32 H 3.327837 4.937878 5.917108 10.937141 2.141790 33 H 3.002258 2.717938 4.206454 9.429681 2.157012 34 H 3.964614 3.301471 3.915741 11.013561 2.200144 35 H 2.736641 5.324761 7.090379 9.246022 2.805021 36 H 4.026037 5.483465 6.792511 11.004283 2.764259 37 H 3.218076 6.405811 7.851961 10.085255 3.493645 38 H 3.784060 2.055596 4.157053 9.697122 1.936053 39 H 5.210014 3.597022 4.929386 11.436036 2.718803 40 H 7.577493 5.771730 5.174003 15.033772 4.716347 41 H 7.525441 5.224014 5.630730 13.908307 4.716928 42 H 6.375712 3.225888 2.152638 13.013028 3.915709 43 H 3.356719 7.309257 8.648341 7.730725 5.766028 44 H 7.252706 2.101676 2.149233 12.298759 4.911054 45 H 4.091025 8.444822 10.107065 5.636525 7.095204 46 H 2.457837 5.881265 8.038458 5.657045 4.774013 47 H 5.840958 9.887241 11.734334 3.484613 8.890316 48 H 4.855245 7.832917 10.030426 3.488476 7.194808 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487736 0.000000 16 C 3.171765 3.063571 1.393056 3.865566 4.488804 17 C 3.540496 3.665214 1.395353 3.578476 4.884587 18 C 3.669232 4.397531 5.873519 4.266992 2.215827 19 C 4.443186 4.373029 2.449141 4.878715 5.823142 20 C 4.715153 4.820695 2.436212 4.643481 6.139192 21 C 4.798990 2.529501 3.432453 6.006838 5.383481 22 C 3.914182 4.486460 6.153446 4.777198 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536401 7.009764 5.305167 3.583005 25 C 5.598202 3.471375 4.013400 6.513572 6.174339 26 C 6.157035 6.686677 8.308601 6.563305 4.720354 27 C 5.212390 5.775214 7.007570 5.349923 4.119445 28 C 7.349311 7.819758 9.410529 7.634256 5.969769 29 C 6.575059 7.053793 8.279952 6.615459 5.505194 30 C 7.528948 7.979817 9.398259 7.657091 6.297704 31 C 8.912521 9.315694 10.705820 8.968460 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898701 4.205174 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754803 3.745024 39 H 3.719526 3.919078 2.131040 3.554163 4.901277 40 H 5.164353 5.043938 3.425743 5.676776 6.473861 41 H 5.594659 5.741793 3.423487 5.334127 6.994423 42 H 4.941544 2.862909 3.749465 6.235357 5.514700 43 H 4.949763 5.344538 7.149272 5.826939 3.494838 44 H 6.458263 4.454275 4.801493 7.240112 7.034436 45 H 6.335089 6.866032 8.578383 6.859853 4.841219 46 H 4.560332 5.158823 6.151018 4.602022 3.712582 47 H 8.289512 8.732508 10.400809 8.605180 6.867504 48 H 7.044918 7.487038 8.529256 6.954235 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765458 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394166 4.197567 6.839891 4.125333 4.818362 22 C 6.637254 7.242008 1.368108 7.991669 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742093 1.474970 9.246085 9.113567 25 C 4.527231 4.172306 7.361975 5.128011 4.806483 26 C 9.113402 9.103348 2.508847 10.476016 10.470331 27 C 8.079072 7.506731 2.481873 9.378417 8.881042 28 C 10.306384 10.094901 3.779219 11.661056 11.474075 29 C 9.400942 8.676630 3.761310 10.682306 10.038926 30 C 10.435765 9.905014 4.267204 11.755370 11.279628 31 C 11.788900 11.129911 5.705714 13.093357 12.493647 32 H 2.764004 3.827943 4.316423 3.978452 4.790759 33 H 4.121786 4.472362 3.626685 5.449166 5.724480 34 H 2.942638 4.214238 4.642641 4.232652 5.214965 35 H 4.577625 3.786328 4.055879 5.598621 4.952852 36 H 3.417947 2.943277 5.331434 4.193478 3.797786 37 H 4.595756 4.579262 4.296012 5.552197 5.533390 38 H 3.969432 2.874381 4.901454 5.023339 4.187873 39 H 3.352741 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323654 4.700000 7.061397 3.989028 5.211862 43 H 7.551024 8.276480 2.211950 8.896368 9.535871 44 H 5.402229 4.693549 8.106453 5.875234 5.211903 45 H 9.239815 9.497025 2.735936 10.604701 10.837898 46 H 7.305309 6.537660 2.666694 8.560540 7.901796 47 H 11.245059 11.130003 4.657203 12.608258 12.507585 48 H 9.738732 8.759006 4.631821 10.965093 10.087384 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763850 8.815012 0.000000 24 C 7.894101 2.538500 9.762660 0.000000 25 C 2.088158 7.684526 5.228541 8.128344 0.000000 26 C 8.980106 3.028770 11.066725 1.400548 9.295078 27 C 8.047153 3.765219 9.704336 1.400289 7.931212 28 C 10.048170 4.410188 12.167561 2.421230 10.159199 29 C 9.221526 4.947471 10.938265 2.420435 8.923999 30 C 10.157353 5.207353 12.109948 2.792413 9.990695 31 C 11.415373 6.621861 13.386680 4.230940 11.103779 32 H 4.775939 4.234027 4.824286 5.696454 5.927205 33 H 3.249914 3.800398 6.104907 4.647122 3.886486 34 H 2.646205 4.410898 5.194181 5.927464 4.133392 35 H 6.317105 4.857267 5.723637 4.842776 6.503510 36 H 5.993544 5.800004 4.322663 6.365259 6.457585 37 H 6.880161 4.686025 5.939096 5.334313 7.534551 38 H 3.771896 5.611247 5.075619 5.596468 3.255607 39 H 4.695343 7.212744 3.374477 7.350511 4.263924 40 H 4.572081 8.505803 2.162048 9.972980 5.820632 41 H 5.659579 9.383926 2.139944 9.782496 5.328582 42 H 1.081186 6.830479 4.884088 8.231094 3.149097 43 H 7.528463 1.079716 9.783713 2.942529 8.467945 44 H 3.131976 8.537500 5.763329 8.743898 1.080287 45 H 9.133781 2.734611 11.312907 2.160692 9.671320 46 H 7.397630 4.023476 8.789971 2.144554 7.166153 47 H 10.926228 5.077212 13.163931 3.406425 11.098900 48 H 9.545843 5.889417 11.089663 3.405707 9.021158 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755051 4.909012 6.846530 6.150384 7.016360 34 H 6.962541 6.385377 8.189916 7.704153 8.516607 35 H 6.162567 4.636093 7.099725 5.818015 6.952360 36 H 7.643251 6.328615 8.696049 7.561435 8.660589 37 H 6.466084 5.532101 7.557656 6.772054 7.691282 38 H 6.936988 5.226533 7.792184 6.311396 7.520295 39 H 8.741377 6.936256 9.624978 8.014160 9.302247 40 H 11.144687 10.212324 12.378214 11.543048 12.560934 41 H 11.163379 9.420722 12.093978 10.500044 11.792803 42 H 9.247445 8.547088 10.396186 9.777054 10.636734 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916594 8.402519 10.679094 9.285042 10.390078 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339935 3.341167 0.000000 34 H 9.893801 2.573863 1.783483 0.000000 35 H 8.200740 3.061796 4.238090 4.687725 0.000000 36 H 9.943483 2.509401 4.736684 4.532748 1.778523 37 H 9.003747 2.491902 4.900987 4.835081 1.775137 38 H 8.697823 4.037875 2.548373 3.499531 3.434280 39 H 10.458441 4.277051 4.511721 4.671528 3.439450 40 H 13.925418 4.518383 6.127530 4.698698 6.488555 41 H 12.943056 5.762694 6.580689 6.223675 5.501812 42 H 11.942058 4.683707 3.643012 2.539145 6.703820 43 H 6.625250 5.171890 4.617351 5.172896 5.919777 44 H 11.413972 6.866886 4.775143 5.184956 7.118379 45 H 4.588771 6.832747 5.972472 6.974409 6.619825 46 H 4.605526 5.574608 4.396630 5.879935 3.792266 47 H 2.671226 8.955805 7.747484 9.034561 8.115542 48 H 2.672554 8.056060 6.631200 8.241837 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052550 4.605696 2.415213 0.000000 40 H 5.022567 6.229369 5.996731 4.954909 0.000000 41 H 4.444074 6.216194 4.751085 2.506494 4.295010 42 H 6.219119 6.998025 4.581580 5.354631 4.198497 43 H 6.846025 5.664855 6.588525 8.267686 9.343632 44 H 7.141371 8.294927 3.774564 4.628921 6.596026 45 H 7.947514 6.666723 7.464450 9.247002 11.185451 46 H 5.505005 4.936342 4.299036 5.911048 9.446113 47 H 9.679184 8.465182 8.829148 10.685885 13.288410 48 H 7.813015 7.194259 6.398740 7.991259 11.882562 41 42 43 44 45 41 H 0.000000 42 H 6.138560 0.000000 43 H 10.425419 7.478771 0.000000 44 H 5.536336 4.164859 9.324053 0.000000 45 H 11.601789 9.278578 2.277356 10.372158 0.000000 46 H 8.396544 7.964901 4.766844 7.606892 4.292403 47 H 13.148100 11.227598 4.714399 11.628749 2.464817 48 H 10.444493 10.192825 6.321583 9.266712 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890461 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956210574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 -0.000002 -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 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000002957 -0.000001620 2 9 -0.000000087 -0.000002235 -0.000001157 3 9 0.000000064 0.000001168 -0.000001392 4 8 0.000000045 0.000001378 0.000000456 5 7 -0.000000195 -0.000000993 0.000002170 6 7 -0.000000067 -0.000000269 -0.000000957 7 7 -0.000000381 0.000000122 0.000003382 8 7 -0.000000503 -0.000001089 0.000003843 9 7 0.000000049 0.000002597 0.000001517 10 6 -0.000000054 0.000000005 -0.000000163 11 6 0.000000119 -0.000000455 -0.000001628 12 6 -0.000000191 -0.000001176 0.000001046 13 6 -0.000000036 0.000000303 -0.000000481 14 6 0.000000248 0.000001047 -0.000002758 15 6 0.000000034 -0.000000950 -0.000001545 16 6 0.000000118 -0.000000835 -0.000001067 17 6 0.000000235 0.000001784 -0.000000158 18 6 0.000000049 -0.000001056 -0.000000895 19 6 0.000000129 -0.000000563 -0.000001158 20 6 0.000000162 0.000002096 -0.000000707 21 6 0.000000042 -0.000002020 0.000002893 22 6 -0.000000058 -0.000002563 -0.000001085 23 6 0.000000093 0.000000875 -0.000001042 24 6 -0.000000026 -0.000000314 -0.000000369 25 6 -0.000000030 0.000000205 0.000003889 26 6 -0.000000047 -0.000001046 -0.000000329 27 6 0.000000066 0.000001147 0.000000253 28 6 0.000000102 -0.000000265 -0.000000031 29 6 0.000000133 0.000001984 0.000000687 30 6 0.000000023 0.000001180 0.000000674 31 6 -0.000000131 0.000001868 0.000001220 32 1 0.000000118 -0.000001341 -0.000002290 33 1 -0.000000223 -0.000001305 0.000001435 34 1 -0.000000113 -0.000002403 0.000000434 35 1 0.000000198 0.000001853 -0.000002245 36 1 0.000000259 0.000001429 -0.000003003 37 1 0.000000266 0.000000645 -0.000003867 38 1 -0.000000002 0.000001396 0.000001418 39 1 0.000000102 0.000002692 -0.000000039 40 1 -0.000000002 -0.000001516 -0.000001600 41 1 0.000000171 0.000003232 -0.000000563 42 1 -0.000000286 -0.000002956 0.000002244 43 1 -0.000000088 -0.000003501 -0.000000994 44 1 -0.000000273 0.000001010 0.000004933 45 1 -0.000000063 -0.000002225 -0.000000782 46 1 0.000000073 0.000001808 0.000000239 47 1 -0.000000090 -0.000000915 0.000000057 48 1 0.000000083 0.000003120 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004933 RMS 0.000001447 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 0.000000049 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= -3.73D-11 DEPred=-4.03D-11 R= 9.24D-01 Trust test= 9.24D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.34246081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 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0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000007 0.000004 NO Predicted change in Energy=-3.874420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575266 2.611111 2 9 0 -3.549019 -0.892826 1.752682 3 9 0 -6.948402 -0.977036 -1.461337 4 8 0 -0.786724 0.285436 -1.240529 5 7 0 -2.176582 2.001760 0.771963 6 7 0 1.562169 -1.048764 0.241941 7 7 0 -1.970209 2.735660 -0.340497 8 7 0 -3.793254 3.475014 0.761725 9 7 0 8.674548 0.822526 -1.718250 10 6 0 -1.503634 -0.190086 -0.129148 11 6 0 -0.871355 -1.552358 0.278024 12 6 0 -1.367121 0.826949 1.029342 13 6 0 -2.977648 -0.400924 -0.488537 14 6 0 -0.777679 -2.496302 -0.923310 15 6 0 0.491061 -1.368090 0.895004 16 6 0 -3.933645 -0.747348 0.463654 17 6 0 -3.427254 -0.257162 -1.801624 18 6 0 2.658345 -0.942786 1.073573 19 6 0 -5.271763 -0.946250 0.173241 20 6 0 -4.761803 -0.448905 -2.146733 21 6 0 -3.273809 2.445881 1.406138 22 6 0 2.401163 -1.189152 2.394513 23 6 0 -5.660468 -0.789926 -1.148818 24 6 0 3.961481 -0.574993 0.488680 25 6 0 -2.963046 3.608052 -0.300668 26 6 0 5.147294 -0.667889 1.228108 27 6 0 4.015783 -0.122148 -0.835251 28 6 0 6.361367 -0.307416 0.665615 29 6 0 5.226192 0.239246 -1.407639 30 6 0 6.402990 0.149081 -0.656888 31 6 0 7.661393 0.522221 -1.245572 32 1 0 -1.530173 -1.985195 1.038819 33 1 0 -0.318861 1.128058 1.100288 34 1 0 -1.690834 0.404712 1.980782 35 1 0 -0.106671 -2.071753 -1.670562 36 1 0 -1.762965 -2.646162 -1.370749 37 1 0 -0.385883 -3.465405 -0.607132 38 1 0 -1.007186 1.226953 -1.351375 39 1 0 -2.700785 0.003008 -2.562547 40 1 0 -5.980665 -1.210164 0.947684 41 1 0 -5.109331 -0.338287 -3.166647 42 1 0 -3.641002 1.995456 2.317867 43 1 0 3.078620 -1.157021 3.234636 44 1 0 -3.084666 4.365033 -1.061726 45 1 0 5.127622 -1.037395 2.247910 46 1 0 3.095210 -0.057325 -1.403596 47 1 0 7.278738 -0.382188 1.238591 48 1 0 5.267637 0.592292 -2.431979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542646 4.240033 6.293557 0.000000 5 N 4.969725 3.350227 6.052365 2.987908 0.000000 6 N 2.561670 5.332063 8.679638 3.081413 4.854368 7 N 5.886802 4.476600 6.310531 2.866059 1.348616 8 N 7.035476 4.485496 5.892174 4.818885 2.187283 9 N 9.349406 12.822066 15.728350 9.488538 11.195480 10 C 3.804275 2.866831 5.660345 1.405436 2.463544 11 C 2.836917 3.127216 6.347194 2.385509 3.818292 12 C 3.566903 2.870805 6.372483 2.404664 1.449709 13 C 4.982551 2.364633 4.128575 2.415933 2.829038 14 C 3.956153 4.172816 6.377732 2.799781 5.006340 15 C 1.746748 4.157371 7.813505 2.987872 4.299692 16 C 5.211777 1.353031 3.584286 3.724781 3.277182 17 C 6.212554 3.612753 3.610055 2.753478 3.645581 18 C 2.536694 6.244602 9.935619 4.328060 5.669025 19 C 6.519915 2.337805 2.341775 4.861210 4.316176 20 C 7.362219 4.107718 2.351574 4.142670 4.605205 21 C 5.809621 3.367907 5.782855 4.225867 1.342880 22 C 1.716806 5.992030 10.115678 5.054757 5.811226 23 C 7.466647 3.589917 1.338452 4.991812 4.860079 24 C 3.983416 7.622751 11.090075 5.126008 6.663012 25 C 7.005408 4.981718 6.184921 4.081604 2.085482 26 C 4.705202 8.715023 12.394940 6.497351 7.808602 27 C 4.970297 8.032283 11.015270 4.836781 6.740884 28 C 6.079880 9.987000 13.495268 7.421595 8.845349 29 C 6.288641 9.395400 12.235316 6.015415 7.915693 30 C 6.759824 10.292428 13.422926 7.214653 8.892868 31 C 8.194243 11.690390 14.688105 8.451437 10.151120 32 H 2.793712 2.403874 6.051807 3.302107 4.047823 33 H 3.273663 3.865684 7.412433 2.531468 2.079010 34 H 3.199744 2.277825 6.434239 3.347908 2.061009 35 H 4.393197 4.995821 6.931916 2.490731 5.181117 36 H 4.824831 4.002499 5.448205 3.092616 5.134732 37 H 3.899075 4.710872 7.070241 3.825007 5.915945 38 H 5.158959 4.537571 6.337800 0.973316 2.544873 39 H 6.411970 4.488119 4.496153 2.343315 3.922850 40 H 6.935430 2.581013 2.606578 5.831134 4.981805 41 H 8.315985 5.190557 2.588100 4.773247 5.439621 42 H 5.661312 2.944498 5.835837 4.871679 2.129410 43 H 2.453881 6.796439 11.073650 6.086762 6.607557 44 H 7.963886 5.981772 6.604987 4.685682 3.126034 45 H 4.432967 8.691964 12.632993 6.992752 8.047750 46 H 4.894653 7.403103 10.085799 3.900448 6.063389 47 H 6.784591 10.851975 14.493273 8.464245 9.762379 48 H 7.113974 9.871695 12.354616 6.178106 8.226071 6 7 8 9 10 6 N 0.000000 7 N 5.209491 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611177 10.902712 12.985840 0.000000 10 C 3.205337 2.970245 4.412366 10.351136 0.000000 11 C 2.485347 4.469580 5.834889 10.037403 1.556069 12 C 3.566376 2.425563 3.601388 10.410782 1.547609 13 C 4.643623 3.297728 4.153464 11.780607 1.531774 14 C 2.987986 5.397706 6.898525 10.049434 2.544865 15 C 1.294501 4.942173 6.467517 8.865515 2.532861 16 C 5.508537 4.078368 4.235198 12.891537 2.562597 17 C 5.449508 3.635225 4.542450 12.150156 2.549900 18 C 1.380016 6.078986 7.825429 6.863330 4.397177 19 C 6.835046 4.971986 4.698923 14.184706 3.855128 20 C 6.786621 4.604014 4.979393 13.503173 3.841003 21 C 6.079028 2.198654 1.320684 12.456336 3.526888 22 C 2.314559 6.480226 7.924093 7.766403 4.755464 23 C 7.359870 5.167316 5.032532 14.436652 4.321897 24 C 2.458056 6.843457 8.752887 5.388561 5.513380 25 C 6.515976 1.322263 1.354851 12.049991 4.072488 26 C 3.737741 8.043850 9.864814 4.831550 6.804799 27 C 2.835345 6.651613 8.744768 4.834893 5.564815 28 C 4.874567 8.926799 10.836621 3.508616 7.905926 29 C 4.219615 7.691493 9.824802 3.511104 6.863631 30 C 5.067176 8.769319 10.818395 2.596150 7.931472 31 C 6.471571 9.924023 11.998215 1.157623 9.260211 32 H 3.327836 4.937876 5.917111 10.937141 2.141791 33 H 3.002263 2.717940 4.206452 9.429682 2.157013 34 H 3.964617 3.301470 3.915741 11.013562 2.200144 35 H 2.736640 5.324760 7.090384 9.246022 2.805020 36 H 4.026036 5.483465 6.792519 11.004282 2.764261 37 H 3.218072 6.405810 7.851966 10.085254 3.493645 38 H 3.784062 2.055599 4.157060 9.697119 1.936053 39 H 5.210006 3.597032 4.929411 11.436024 2.718803 40 H 7.577498 5.771716 5.173997 15.033772 4.716347 41 H 7.525434 5.224018 5.630757 13.908294 4.716928 42 H 6.375715 3.225888 2.152638 13.013023 3.915714 43 H 3.356720 7.309256 8.648335 7.730725 5.766026 44 H 7.252711 2.101676 2.149233 12.298759 4.911056 45 H 4.091026 8.444821 10.107057 5.636525 7.095202 46 H 2.457836 5.881277 8.038468 5.657044 4.774015 47 H 5.840959 9.887240 11.734327 3.484613 8.890314 48 H 4.855245 7.832926 10.030432 3.488475 7.194808 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171769 3.063570 1.393056 3.865570 4.488809 17 C 3.540492 3.665217 1.395353 3.578467 4.884583 18 C 3.669232 4.397532 5.873519 4.266991 2.215828 19 C 4.443190 4.373028 2.449141 4.878717 5.823146 20 C 4.715150 4.820698 2.436212 4.643474 6.139189 21 C 4.798993 2.529501 3.432463 6.006843 5.383481 22 C 3.914182 4.486459 6.153446 4.777199 2.434962 23 C 5.054975 5.078533 2.790128 5.177277 6.507901 24 C 4.935173 5.536403 7.009763 5.305166 3.583005 25 C 5.598204 3.471375 4.013402 6.513575 6.174340 26 C 6.157035 6.686677 8.308600 6.563306 4.720355 27 C 5.212389 5.775218 7.007568 5.349919 4.119444 28 C 7.349312 7.819757 9.410527 7.634257 5.969769 29 C 6.575058 7.053797 8.279950 6.615456 5.505194 30 C 7.528947 7.979818 9.398256 7.657090 6.297704 31 C 8.912520 9.315694 10.705816 8.968459 7.718096 32 H 1.095536 2.816883 2.633992 2.162737 2.118227 33 H 2.857621 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898703 4.205174 3.013703 35 H 2.156734 4.157004 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697359 4.015266 1.092078 2.724734 38 H 3.224587 2.440773 2.697628 3.754802 3.745024 39 H 3.719519 3.919082 2.131040 3.554150 4.901270 40 H 5.164358 5.043936 3.425742 5.676781 6.473867 41 H 5.594654 5.741797 3.423487 5.334116 6.994418 42 H 4.941547 2.862908 3.749477 6.235362 5.514701 43 H 4.949763 5.344536 7.149271 5.826940 3.494838 44 H 6.458265 4.454276 4.801494 7.240115 7.034437 45 H 6.335090 6.866030 8.578382 6.859856 4.841220 46 H 4.560330 5.158830 6.151017 4.602016 3.712581 47 H 8.289512 8.732507 10.400807 8.605182 6.867505 48 H 7.044917 7.487043 8.529254 6.954231 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765453 0.000000 19 C 1.383641 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394167 4.197586 6.839891 4.125337 4.818382 22 C 6.637259 7.242004 1.368108 7.991674 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897047 7.742088 1.474970 9.246088 9.113561 25 C 4.527225 4.172319 7.361977 5.128004 4.806494 26 C 9.113405 9.103342 2.508848 10.476019 10.470325 27 C 8.079074 7.506724 2.481873 9.378417 8.881035 28 C 10.306386 10.094895 3.779219 11.661057 11.474068 29 C 9.400942 8.676622 3.761310 10.682305 10.038918 30 C 10.435766 9.905006 4.267204 11.755369 11.279620 31 C 11.788900 11.129902 5.705714 13.093355 12.493638 32 H 2.764011 3.827941 4.316423 3.978458 4.790759 33 H 4.121785 4.472364 3.626687 5.449166 5.724482 34 H 2.942639 4.214241 4.642643 4.232654 5.214969 35 H 4.577626 3.786316 4.055879 5.598620 4.952841 36 H 3.417950 2.943269 5.331434 4.193479 3.797779 37 H 4.595762 4.579255 4.296010 5.552202 5.533383 38 H 3.969428 2.874379 4.901455 5.023334 4.187869 39 H 3.352740 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323661 4.700020 7.061396 3.989040 5.211886 43 H 7.551028 8.276476 2.211950 8.896373 9.535869 44 H 5.402221 4.693561 8.106455 5.875225 5.211913 45 H 9.239819 9.497020 2.735936 10.604705 10.837894 46 H 7.305310 6.537653 2.666694 8.560540 7.901788 47 H 11.245061 11.129996 4.657203 12.608260 12.507578 48 H 9.738732 8.758998 4.631821 10.965091 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811436 0.000000 23 C 4.763863 8.815014 0.000000 24 C 7.894101 2.538501 9.762658 0.000000 25 C 2.088158 7.684524 5.228542 8.128347 0.000000 26 C 8.980102 3.028771 11.066724 1.400548 9.295077 27 C 8.047158 3.765219 9.704333 1.400289 7.931219 28 C 10.048166 4.410188 12.167559 2.421230 10.159197 29 C 9.221529 4.947471 10.938260 2.420435 8.924005 30 C 10.157352 5.207353 12.109943 2.792413 9.990696 31 C 11.415370 6.621860 13.386675 4.230940 11.103779 32 H 4.775942 4.234028 4.824288 5.696454 5.927206 33 H 3.249911 3.800396 6.104908 4.647125 3.886485 34 H 2.646204 4.410898 5.194184 5.927467 4.133392 35 H 6.317108 4.857268 5.723631 4.842776 6.503513 36 H 5.993551 5.800004 4.322660 6.365258 6.457590 37 H 6.880165 4.686025 5.939096 5.334310 7.534553 38 H 3.771902 5.611246 5.075615 5.596469 3.255612 39 H 4.695364 7.212737 3.374477 7.350501 4.263944 40 H 4.572080 8.505810 2.162048 9.972984 5.820620 41 H 5.659602 9.383922 2.139944 9.782488 5.328599 42 H 1.081186 6.830473 4.884108 8.231093 3.149098 43 H 7.528456 1.079716 9.783715 2.942529 8.467941 44 H 3.131976 8.537498 5.763328 8.743901 1.080287 45 H 9.133774 2.734611 11.312908 2.160692 9.671315 46 H 7.397638 4.023476 8.789966 2.144554 7.166165 47 H 10.926220 5.077212 13.163929 3.406425 11.098896 48 H 9.545848 5.889417 11.089657 3.405707 9.021166 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755051 4.909018 6.846530 6.150390 7.016362 34 H 6.962542 6.385382 8.189917 7.704156 8.516609 35 H 6.162569 4.636089 7.099727 5.818012 6.952360 36 H 7.643252 6.328612 8.696050 7.561432 8.660589 37 H 6.466084 5.532094 7.557656 6.772048 7.691279 38 H 6.936986 5.226535 7.792182 6.311397 7.520294 39 H 8.741368 6.936246 9.624967 8.014149 9.302236 40 H 11.144693 10.212327 12.378218 11.543049 12.560936 41 H 11.163371 9.420712 12.093969 10.500032 11.792792 42 H 9.247439 8.547091 10.396180 9.777055 10.636731 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916592 8.402527 10.679093 9.285049 10.390080 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339937 3.341167 0.000000 34 H 9.893802 2.573862 1.783483 0.000000 35 H 8.200740 3.061796 4.238091 4.687725 0.000000 36 H 9.943483 2.509400 4.736686 4.532748 1.778523 37 H 9.003745 2.491902 4.900987 4.835081 1.775137 38 H 8.697821 4.037876 2.548377 3.499533 3.434278 39 H 10.458429 4.277046 4.511725 4.671532 3.439433 40 H 13.925419 4.518391 6.127528 4.698699 6.488556 41 H 12.943044 5.762692 6.580691 6.223680 5.501798 42 H 11.942054 4.683711 3.643008 2.539143 6.703824 43 H 6.625250 5.171891 4.617348 5.172896 5.919779 44 H 11.413973 6.866887 4.775143 5.184956 7.118381 45 H 4.588770 6.832749 5.972469 6.974408 6.619829 46 H 4.605526 5.574607 4.396640 5.879941 3.792259 47 H 2.671226 8.955806 7.747482 9.034561 8.115545 48 H 2.672554 8.056059 6.631207 8.241842 6.046492 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946213 4.791465 0.000000 39 H 3.052538 4.605683 2.415214 0.000000 40 H 5.022571 6.229379 5.996725 4.954909 0.000000 41 H 4.444063 6.216184 4.751082 2.506493 4.295010 42 H 6.219127 6.998031 4.581586 5.354652 4.198503 43 H 6.846025 5.664856 6.588523 8.267679 9.343640 44 H 7.141376 8.294929 3.774569 4.628941 6.596012 45 H 7.947516 6.666726 7.464448 9.246994 11.185458 46 H 5.505000 4.936332 4.299041 5.911038 9.446114 47 H 9.679186 8.465184 8.829145 10.685875 13.288414 48 H 7.813012 7.194252 6.398741 7.991248 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138586 0.000000 43 H 10.425415 7.478763 0.000000 44 H 5.536351 4.164859 9.324050 0.000000 45 H 11.601783 9.278569 2.277356 10.372154 0.000000 46 H 8.396534 7.964908 4.766844 7.606905 4.292403 47 H 13.148091 11.227589 4.714399 11.628745 2.464817 48 H 10.444480 10.192828 6.321584 9.266721 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620362 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955240924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2001 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000033 -0.000003019 -0.000001644 2 9 0.000000026 -0.000002321 -0.000001048 3 9 0.000000218 0.000001169 -0.000001328 4 8 0.000000105 0.000001343 0.000000388 5 7 -0.000000143 -0.000001072 0.000002395 6 7 0.000000160 -0.000000038 -0.000001118 7 7 0.000000018 0.000000475 0.000002981 8 7 -0.000000191 -0.000001287 0.000003899 9 7 0.000000078 0.000002588 0.000001516 10 6 0.000000034 0.000000022 -0.000000231 11 6 0.000000091 -0.000000408 -0.000001748 12 6 -0.000000157 -0.000001383 0.000000957 13 6 0.000000188 0.000000380 -0.000000469 14 6 0.000000213 0.000000980 -0.000002774 15 6 -0.000000060 -0.000001071 -0.000001267 16 6 -0.000000157 -0.000000873 -0.000000854 17 6 -0.000000009 0.000001815 -0.000000510 18 6 -0.000000012 -0.000001117 -0.000000751 19 6 0.000000029 -0.000000612 -0.000001261 20 6 0.000000085 0.000002111 -0.000000567 21 6 -0.000000569 -0.000001775 0.000002791 22 6 -0.000000062 -0.000002560 -0.000001091 23 6 0.000000114 0.000000893 -0.000001202 24 6 0.000000012 -0.000000275 -0.000000294 25 6 -0.000000358 0.000000052 0.000004103 26 6 -0.000000026 -0.000001107 -0.000000325 27 6 0.000000026 0.000001247 0.000000219 28 6 0.000000009 -0.000000322 0.000000107 29 6 0.000000096 0.000001995 0.000000674 30 6 0.000000044 0.000001203 0.000000622 31 6 -0.000000067 0.000001875 0.000001168 32 1 0.000000037 -0.000001319 -0.000002216 33 1 -0.000000113 -0.000001288 0.000001370 34 1 -0.000000145 -0.000002428 0.000000536 35 1 0.000000230 0.000001890 -0.000002243 36 1 0.000000238 0.000001430 -0.000002992 37 1 0.000000267 0.000000641 -0.000003838 38 1 -0.000000041 0.000001478 0.000001522 39 1 0.000000130 0.000002737 -0.000000011 40 1 0.000000031 -0.000001538 -0.000001594 41 1 0.000000198 0.000003251 -0.000000504 42 1 -0.000000253 -0.000002936 0.000002193 43 1 -0.000000128 -0.000003523 -0.000001073 44 1 -0.000000222 0.000000940 0.000004955 45 1 -0.000000066 -0.000002244 -0.000000825 46 1 0.000000046 0.000001805 0.000000221 47 1 -0.000000051 -0.000000944 0.000000067 48 1 0.000000074 0.000003137 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001452 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 0.000000067 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.55D-11 DEPred=-3.87D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.47114211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00001 0.00001 -2.87869 D6 -0.79972 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32431 -0.00000 0.00000 0.00001 0.00001 1.32431 D8 3.02914 -0.00000 0.00000 -0.00001 -0.00001 3.02912 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 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0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000018 0.000004 NO Predicted change in Energy=-1.644019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575275 2.611114 2 9 0 -3.549009 -0.892847 1.752684 3 9 0 -6.948404 -0.977031 -1.461323 4 8 0 -0.786723 0.285433 -1.240527 5 7 0 -2.176579 2.001764 0.771954 6 7 0 1.562169 -1.048759 0.241946 7 7 0 -1.970189 2.735666 -0.340502 8 7 0 -3.793265 3.475002 0.761681 9 7 0 8.674545 0.822532 -1.718251 10 6 0 -1.503633 -0.190087 -0.129145 11 6 0 -0.871355 -1.552358 0.278030 12 6 0 -1.367121 0.826951 1.029342 13 6 0 -2.977648 -0.400924 -0.488532 14 6 0 -0.777679 -2.496305 -0.923302 15 6 0 0.491062 -1.368089 0.895009 16 6 0 -3.933641 -0.747359 0.463659 17 6 0 -3.427259 -0.257150 -1.801616 18 6 0 2.658346 -0.942786 1.073576 19 6 0 -5.271759 -0.946259 0.173249 20 6 0 -4.761810 -0.448889 -2.146722 21 6 0 -3.273823 2.445873 1.406106 22 6 0 2.401167 -1.189158 2.394515 23 6 0 -5.660469 -0.789923 -1.148807 24 6 0 3.961482 -0.574990 0.488682 25 6 0 -2.963037 3.608047 -0.300694 26 6 0 5.147298 -0.667909 1.228101 27 6 0 4.015779 -0.122123 -0.835241 28 6 0 6.361370 -0.307435 0.665608 29 6 0 5.226187 0.239272 -1.407630 30 6 0 6.402989 0.149085 -0.656887 31 6 0 7.661391 0.522225 -1.245572 32 1 0 -1.530172 -1.985193 1.038827 33 1 0 -0.318860 1.128058 1.100290 34 1 0 -1.690838 0.404719 1.980782 35 1 0 -0.106669 -2.071759 -1.670554 36 1 0 -1.762966 -2.646163 -1.370741 37 1 0 -0.385887 -3.465409 -0.607121 38 1 0 -1.007176 1.226952 -1.351370 39 1 0 -2.700793 0.003029 -2.562539 40 1 0 -5.980659 -1.210183 0.947692 41 1 0 -5.109341 -0.338261 -3.166633 42 1 0 -3.641031 1.995447 2.317828 43 1 0 3.078625 -1.157030 3.234637 44 1 0 -3.084647 4.365027 -1.061755 45 1 0 5.127629 -1.037434 2.247897 46 1 0 3.095203 -0.057285 -1.403580 47 1 0 7.278745 -0.382224 1.238578 48 1 0 5.267629 0.592335 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542650 4.240033 6.293559 0.000000 5 N 4.969739 3.350249 6.052361 2.987904 0.000000 6 N 2.561670 5.332052 8.679638 3.081410 4.854362 7 N 5.886809 4.476629 6.310545 2.866056 1.348617 8 N 7.035495 4.485515 5.892135 4.818867 2.187283 9 N 9.349406 12.822059 15.728350 9.488535 11.195472 10 C 3.804280 2.866830 5.660345 1.405436 2.463543 11 C 2.836917 3.127202 6.347195 2.385509 3.818292 12 C 3.566915 2.870813 6.372479 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415934 2.829037 14 C 3.956149 4.172799 6.377735 2.799782 5.006339 15 C 1.746747 4.157360 7.813506 2.987873 4.299693 16 C 5.211776 1.353031 3.584286 3.724782 3.277192 17 C 6.212561 3.612753 3.610055 2.753479 3.645567 18 C 2.536693 6.244593 9.935620 4.328059 5.669025 19 C 6.519914 2.337806 2.341775 4.861212 4.316183 20 C 7.362225 4.107718 2.351574 4.142672 4.605192 21 C 5.809642 3.367922 5.782817 4.225854 1.342880 22 C 1.716806 5.992024 10.115680 5.054760 5.811234 23 C 7.466650 3.589917 1.338452 4.991814 4.860075 24 C 3.983416 7.622743 11.090075 5.126006 6.663009 25 C 7.005420 4.981744 6.184914 4.081592 2.085482 26 C 4.705202 8.715018 12.394941 6.497353 7.808610 27 C 4.970297 8.032272 11.015269 4.836774 6.740865 28 C 6.079880 9.986995 13.495269 7.421596 8.845354 29 C 6.288640 9.395390 12.235316 6.015409 7.915675 30 C 6.759823 10.292420 13.422926 7.214650 8.892861 31 C 8.194242 11.690383 14.688106 8.451434 10.151113 32 H 2.793712 2.403854 6.051808 3.302107 4.047825 33 H 3.273672 3.865687 7.412430 2.531469 2.079010 34 H 3.199761 2.277829 6.434231 3.347908 2.061010 35 H 4.393192 4.995808 6.931922 2.490733 5.181116 36 H 4.824828 4.002481 5.448209 3.092614 5.134729 37 H 3.899068 4.710849 7.070242 3.825008 5.915945 38 H 5.158960 4.537578 6.337809 0.973316 2.544866 39 H 6.411981 4.488120 4.496153 2.343317 3.922829 40 H 6.935426 2.581014 2.606577 5.831135 4.981818 41 H 8.315993 5.190557 2.588100 4.773249 5.439603 42 H 5.661339 2.944503 5.835780 4.871664 2.129410 43 H 2.453882 6.796434 11.073652 6.086766 6.607568 44 H 7.963896 5.981800 6.604987 4.685670 3.126034 45 H 4.432967 8.691961 12.632994 6.992756 8.047768 46 H 4.894652 7.403089 10.085798 3.900435 6.063358 47 H 6.784591 10.851972 14.493275 8.464248 9.762391 48 H 7.113974 9.871684 12.354615 6.178097 8.226044 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902690 12.985836 0.000000 10 C 3.205334 2.970248 4.412353 10.351134 0.000000 11 C 2.485347 4.469582 5.834880 10.037402 1.556069 12 C 3.566373 2.425563 3.601387 10.410780 1.547609 13 C 4.643622 3.297739 4.153440 11.780605 1.531774 14 C 2.987989 5.397708 6.898509 10.049436 2.544864 15 C 1.294501 4.942170 6.467516 8.865515 2.532862 16 C 5.508532 4.078391 4.235192 12.891534 2.562597 17 C 5.449512 3.635224 4.542401 12.150157 2.549901 18 C 1.380016 6.078977 7.825433 6.863330 4.397177 19 C 6.835042 4.972009 4.698909 14.184703 3.855128 20 C 6.786625 4.604016 4.979338 13.503175 3.841004 21 C 6.079025 2.198654 1.320684 12.456338 3.526876 22 C 2.314560 6.480225 7.924110 7.766403 4.755467 23 C 7.359870 5.167330 5.032494 14.436652 4.321898 24 C 2.458056 6.843443 8.752888 5.388561 5.513379 25 C 6.515964 1.322263 1.354851 12.049974 4.072482 26 C 3.737740 8.043846 9.864832 4.831550 6.804801 27 C 2.835346 6.651581 8.744749 4.834892 5.564809 28 C 4.874566 8.926791 10.836636 3.508616 7.905927 29 C 4.219616 7.691461 9.824784 3.511104 6.863626 30 C 5.067176 8.769299 10.818394 2.596150 7.931470 31 C 6.471570 9.924002 11.998213 1.157623 9.260209 32 H 3.327837 4.937881 5.917104 10.937141 2.141791 33 H 3.002259 2.717935 4.206458 9.429680 2.157013 34 H 3.964619 3.301471 3.915743 11.013564 2.200144 35 H 2.736641 5.324761 7.090367 9.246022 2.805020 36 H 4.026037 5.483467 6.792496 11.004283 2.764258 37 H 3.218078 6.405812 7.851951 10.085260 3.493644 38 H 3.784052 2.055594 4.157043 9.697107 1.936054 39 H 5.210014 3.597017 4.929354 11.436028 2.718804 40 H 7.577492 5.771744 5.173997 15.033768 4.716347 41 H 7.525441 5.224013 5.630691 13.908299 4.716929 42 H 6.375717 3.225888 2.152638 13.013035 3.915700 43 H 3.356720 7.309256 8.648358 7.730723 5.766030 44 H 7.252697 2.101675 2.149233 12.298734 4.911051 45 H 4.091023 8.444827 10.107089 5.636526 7.095207 46 H 2.457839 5.881233 8.038432 5.657044 4.774005 47 H 5.840958 9.887239 11.734352 3.484613 8.890317 48 H 4.855246 7.832885 10.030400 3.488475 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519899 2.530893 0.000000 14 C 1.530689 3.899268 3.069121 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171763 3.063572 1.393057 3.865561 4.488804 17 C 3.540500 3.665211 1.395353 3.578481 4.884589 18 C 3.669231 4.397534 5.873519 4.266991 2.215827 19 C 4.443185 4.373028 2.449141 4.878711 5.823142 20 C 4.715157 4.820691 2.436212 4.643486 6.139195 21 C 4.798986 2.529501 3.432438 6.006829 5.383483 22 C 3.914182 4.486467 6.153448 4.777197 2.434962 23 C 5.054977 5.078529 2.790128 5.177280 6.507903 24 C 4.935173 5.536403 7.009762 5.305167 3.583005 25 C 5.598199 3.471374 4.013396 6.513566 6.174337 26 C 6.157034 6.686685 8.308601 6.563301 4.720353 27 C 5.212391 5.775207 7.007564 5.349928 4.119445 28 C 7.349310 7.819764 9.410528 7.634253 5.969768 29 C 6.575059 7.053787 8.279946 6.615464 5.505195 30 C 7.528947 7.979816 9.398255 7.657092 6.297704 31 C 8.912520 9.315692 10.705815 8.968461 7.718096 32 H 1.095536 2.816883 2.633993 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720490 1.090097 2.898699 4.205176 3.013709 35 H 2.156734 4.157006 3.525817 1.090357 2.726636 36 H 2.170214 4.240238 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724735 38 H 3.224586 2.440769 2.697634 3.754804 3.745020 39 H 3.719531 3.919074 2.131040 3.554172 4.901280 40 H 5.164351 5.043938 3.425743 5.676771 6.473861 41 H 5.594664 5.741789 3.423487 5.334134 6.994426 42 H 4.941538 2.862909 3.749444 6.235346 5.514706 43 H 4.949763 5.344545 7.149275 5.826937 3.494838 44 H 6.458260 4.454275 4.801492 7.240106 7.034432 45 H 6.335087 6.866045 8.578385 6.859844 4.841218 46 H 4.560333 5.158810 6.151010 4.602033 3.712583 47 H 8.289510 8.732518 10.400810 8.605174 6.867504 48 H 7.044919 7.487028 8.529248 6.954243 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765458 0.000000 19 C 1.383640 2.788754 7.981051 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394156 4.197542 6.839899 4.125318 4.818334 22 C 6.637257 7.242010 1.368108 7.991672 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897044 7.742091 1.474970 9.246085 9.113565 25 C 4.527236 4.172291 7.361973 5.128014 4.806468 26 C 9.113404 9.103348 2.508848 10.476018 10.470330 27 C 8.079068 7.506725 2.481873 9.378412 8.881037 28 C 10.306385 10.094899 3.779219 11.661056 11.474073 29 C 9.400937 8.676623 3.761310 10.682301 10.038920 30 C 10.435763 9.905009 4.267204 11.755367 11.279623 31 C 11.788897 11.129905 5.705713 13.093353 12.493641 32 H 2.764003 3.827948 4.316423 3.978452 4.790765 33 H 4.121787 4.472360 3.626688 5.449166 5.724478 34 H 2.942636 4.214234 4.642650 4.232649 5.214960 35 H 4.577620 3.786331 4.055877 5.598617 4.952855 36 H 3.417940 2.943282 5.331433 4.193472 3.797792 37 H 4.595751 4.579268 4.296012 5.552193 5.533395 38 H 3.969437 2.874383 4.901447 5.023343 4.187875 39 H 3.352741 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323635 4.699969 7.061411 3.989001 5.211826 43 H 7.551028 8.276483 2.211950 8.896373 9.535875 44 H 5.402237 4.693537 8.106447 5.875241 5.211892 45 H 9.239819 9.497026 2.735936 10.604704 10.837899 46 H 7.305302 6.537652 2.666694 8.560533 7.901789 47 H 11.245061 11.130002 4.657203 12.608260 12.507583 48 H 9.738725 8.758997 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811455 0.000000 23 C 4.763826 8.815016 0.000000 24 C 7.894107 2.538500 9.762659 0.000000 25 C 2.088158 7.684531 5.228535 8.128338 0.000000 26 C 8.980123 3.028771 11.066725 1.400548 9.295082 27 C 8.047145 3.765217 9.704332 1.400289 7.931190 28 C 10.048184 4.410189 12.167560 2.421230 10.159198 29 C 9.221517 4.947470 10.938259 2.420434 8.923976 30 C 10.157355 5.207353 12.109944 2.792413 9.990682 31 C 11.415373 6.621860 13.386675 4.230940 11.103764 32 H 4.775936 4.234028 4.824289 5.696454 5.927204 33 H 3.249918 3.800403 6.104906 4.647125 3.886486 34 H 2.646206 4.410910 5.194177 5.927471 4.133393 35 H 6.317096 4.857264 5.723637 4.842775 6.503503 36 H 5.993530 5.800002 4.322663 6.365258 6.457578 37 H 6.880154 4.686022 5.939097 5.334315 7.534545 38 H 3.771887 5.611243 5.075623 5.596459 3.255599 39 H 4.695316 7.212746 3.374477 7.350508 4.263903 40 H 4.572072 8.505807 2.162048 9.972979 5.820640 41 H 5.659547 9.383929 2.139944 9.782494 5.328562 42 H 1.081186 6.830501 4.884053 8.231107 3.149098 43 H 7.528482 1.079716 9.783717 2.942529 8.467952 44 H 3.131976 8.537501 5.763327 8.743887 1.080287 45 H 9.133807 2.734613 11.312909 2.160692 9.671333 46 H 7.397610 4.023475 8.789964 2.144554 7.166121 47 H 10.926248 5.077213 13.163931 3.406425 11.098905 48 H 9.545826 5.889416 11.089655 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755060 4.909005 6.846537 6.150378 7.016360 34 H 6.962555 6.385376 8.189928 7.704152 8.516612 35 H 6.162562 4.636098 7.099721 5.818020 6.952360 36 H 7.643247 6.328620 8.696046 7.561439 8.660590 37 H 6.466079 5.532111 7.557653 6.772064 7.691285 38 H 6.936982 5.226516 7.792177 6.311379 7.520283 39 H 8.741376 6.936250 9.624975 8.014153 9.302241 40 H 11.144690 10.212320 12.378215 11.543044 12.560932 41 H 11.163378 9.420717 12.093976 10.500037 11.792797 42 H 9.247469 8.547086 10.396207 9.777052 10.636743 43 H 2.923154 4.302697 4.254191 5.302106 5.282167 44 H 9.916592 8.402492 10.679088 9.285012 10.390058 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339935 3.341166 0.000000 34 H 9.893805 2.573863 1.783483 0.000000 35 H 8.200740 3.061796 4.238093 4.687728 0.000000 36 H 9.943483 2.509401 4.736685 4.532747 1.778523 37 H 9.003751 2.491901 4.900988 4.835083 1.775137 38 H 8.697810 4.037876 2.548371 3.499529 3.434281 39 H 10.458434 4.277057 4.511720 4.671524 3.439457 40 H 13.925415 4.518382 6.127530 4.698696 6.488550 41 H 12.943049 5.762701 6.580686 6.223670 5.501817 42 H 11.942066 4.683702 3.643018 2.539147 6.703810 43 H 6.625248 5.171891 4.617356 5.172910 5.919775 44 H 11.413950 6.866886 4.775142 5.184957 7.118371 45 H 4.588771 6.832745 5.972487 6.974428 6.619816 46 H 4.605526 5.574610 4.396616 5.879928 3.792278 47 H 2.671225 8.955804 7.747495 9.034576 8.115535 48 H 2.672553 8.056062 6.631189 8.241832 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791467 0.000000 39 H 3.052560 4.605705 2.415213 0.000000 40 H 5.022560 6.229363 5.996736 4.954909 0.000000 41 H 4.444082 6.216203 4.751087 2.506494 4.295010 42 H 6.219101 6.998016 4.581571 5.354602 4.198475 43 H 6.846023 5.664853 6.588521 8.267689 9.343638 44 H 7.141365 8.294921 3.774556 4.628900 6.596038 45 H 7.947505 6.666711 7.464449 9.247002 11.185456 46 H 5.505014 4.936360 4.299013 5.911041 9.446106 47 H 9.679178 8.465176 8.829143 10.685883 13.288412 48 H 7.813023 7.194273 6.398718 7.991250 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138521 0.000000 43 H 10.425423 7.478798 0.000000 44 H 5.536318 4.164859 9.324056 0.000000 45 H 11.601790 9.278612 2.277361 10.372167 0.000000 46 H 8.396538 7.964887 4.766841 7.606854 4.292403 47 H 13.148098 11.227626 4.714401 11.628749 2.464818 48 H 10.444484 10.192814 6.321581 9.266671 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960154273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3002 212. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000049 -0.000002913 -0.000001623 2 9 -0.000000102 -0.000002234 -0.000001010 3 9 0.000000112 0.000001149 -0.000001390 4 8 -0.000000067 0.000001280 0.000000508 5 7 -0.000000476 -0.000000978 0.000002390 6 7 -0.000000134 -0.000000302 -0.000000905 7 7 -0.000000339 0.000000050 0.000003070 8 7 -0.000000273 -0.000001283 0.000004138 9 7 0.000000000 0.000002484 0.000001547 10 6 0.000000072 -0.000000011 -0.000000322 11 6 0.000000064 -0.000000349 -0.000001653 12 6 0.000000045 -0.000001327 0.000001050 13 6 -0.000000057 0.000000300 -0.000000509 14 6 0.000000216 0.000001009 -0.000002803 15 6 0.000000060 -0.000000933 -0.000001563 16 6 0.000000249 -0.000000787 -0.000001158 17 6 0.000000178 0.000001780 -0.000000168 18 6 0.000000147 -0.000000968 -0.000000822 19 6 0.000000003 -0.000000575 -0.000001199 20 6 0.000000283 0.000002098 -0.000000703 21 6 -0.000000154 -0.000001741 0.000002717 22 6 -0.000000130 -0.000002661 -0.000001105 23 6 0.000000010 0.000000899 -0.000001056 24 6 0.000000048 -0.000000340 -0.000000340 25 6 -0.000000082 0.000000225 0.000004040 26 6 -0.000000105 -0.000001013 -0.000000379 27 6 0.000000087 0.000001179 0.000000195 28 6 -0.000000046 -0.000000360 0.000000144 29 6 -0.000000022 0.000001931 0.000000650 30 6 -0.000000031 0.000001123 0.000000650 31 6 0.000000148 0.000002121 0.000001082 32 1 0.000000124 -0.000001323 -0.000002256 33 1 -0.000000165 -0.000001285 0.000001451 34 1 -0.000000173 -0.000002387 0.000000460 35 1 0.000000207 0.000001862 -0.000002246 36 1 0.000000274 0.000001413 -0.000003001 37 1 0.000000278 0.000000637 -0.000003882 38 1 -0.000000007 0.000001426 0.000001419 39 1 0.000000113 0.000002688 -0.000000017 40 1 0.000000008 -0.000001520 -0.000001570 41 1 0.000000173 0.000003222 -0.000000555 42 1 -0.000000227 -0.000002925 0.000002114 43 1 -0.000000073 -0.000003508 -0.000000995 44 1 -0.000000280 0.000001019 0.000004931 45 1 -0.000000049 -0.000002196 -0.000000749 46 1 0.000000071 0.000001803 0.000000235 47 1 -0.000000030 -0.000000902 0.000000098 48 1 0.000000100 0.000003124 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000084 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.68D-11 DEPred=-1.64D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.97129528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.880126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575278 2.611106 2 9 0 -3.549019 -0.892819 1.752683 3 9 0 -6.948404 -0.977040 -1.461333 4 8 0 -0.786727 0.285434 -1.240535 5 7 0 -2.176579 2.001760 0.771961 6 7 0 1.562167 -1.048762 0.241940 7 7 0 -1.970208 2.735661 -0.340499 8 7 0 -3.793240 3.475026 0.761736 9 7 0 8.674547 0.822530 -1.718245 10 6 0 -1.503635 -0.190087 -0.129152 11 6 0 -0.871357 -1.552360 0.278019 12 6 0 -1.367118 0.826947 1.029338 13 6 0 -2.977650 -0.400925 -0.488538 14 6 0 -0.777680 -2.496303 -0.923316 15 6 0 0.491059 -1.368092 0.895000 16 6 0 -3.933646 -0.747346 0.463654 17 6 0 -3.427257 -0.257168 -1.801625 18 6 0 2.658343 -0.942788 1.073573 19 6 0 -5.271764 -0.946248 0.173243 20 6 0 -4.761807 -0.448912 -2.146733 21 6 0 -3.273798 2.445888 1.406144 22 6 0 2.401161 -1.189162 2.394511 23 6 0 -5.660470 -0.789929 -1.148816 24 6 0 3.961480 -0.574991 0.488681 25 6 0 -2.963039 3.608060 -0.300662 26 6 0 5.147290 -0.667877 1.228113 27 6 0 4.015783 -0.122155 -0.835253 28 6 0 6.361364 -0.307404 0.665621 29 6 0 5.226192 0.239240 -1.407640 30 6 0 6.402988 0.149085 -0.656885 31 6 0 7.661392 0.522226 -1.245568 32 1 0 -1.530175 -1.985197 1.038814 33 1 0 -0.318858 1.128055 1.100282 34 1 0 -1.690831 0.404711 1.980778 35 1 0 -0.106672 -2.071753 -1.670567 36 1 0 -1.762966 -2.646163 -1.370755 37 1 0 -0.385884 -3.465407 -0.607138 38 1 0 -1.007188 1.226951 -1.351381 39 1 0 -2.700789 0.002999 -2.562550 40 1 0 -5.980666 -1.210159 0.947689 41 1 0 -5.109335 -0.338298 -3.166646 42 1 0 -3.640988 1.995464 2.317875 43 1 0 3.078617 -1.157037 3.234635 44 1 0 -3.084658 4.365043 -1.061718 45 1 0 5.127617 -1.037375 2.247918 46 1 0 3.095212 -0.057339 -1.403600 47 1 0 7.278733 -0.382167 1.238601 48 1 0 5.267638 0.592280 -2.431982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542651 4.240034 6.293557 0.000000 5 N 4.969730 3.350224 6.052369 2.987910 0.000000 6 N 2.561670 5.332062 8.679638 3.081415 4.854362 7 N 5.886808 4.476597 6.310536 2.866060 1.348616 8 N 7.035477 4.485498 5.892198 4.818890 2.187283 9 N 9.349407 12.822065 15.728353 9.488540 11.195475 10 C 3.804278 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127220 6.347192 2.385509 3.818292 12 C 3.566907 2.870804 6.372485 2.404665 1.449709 13 C 4.982551 2.364634 4.128575 2.415932 2.829040 14 C 3.956150 4.172823 6.377732 2.799780 5.006341 15 C 1.746748 4.157371 7.813504 2.987875 4.299691 16 C 5.211776 1.353031 3.584286 3.724780 3.277182 17 C 6.212553 3.612753 3.610055 2.753477 3.645586 18 C 2.536694 6.244600 9.935619 4.328063 5.669022 19 C 6.519913 2.337805 2.341775 4.861210 4.316177 20 C 7.362217 4.107718 2.351574 4.142670 4.605211 21 C 5.809622 3.367907 5.782871 4.225872 1.342880 22 C 1.716806 5.992028 10.115676 5.054762 5.811227 23 C 7.466645 3.589917 1.338452 4.991812 4.860083 24 C 3.983417 7.622749 11.090075 5.126011 6.663007 25 C 7.005413 4.981718 6.184937 4.081609 2.085482 26 C 4.705203 8.715020 12.394940 6.497353 7.808592 27 C 4.970298 8.032283 11.015272 4.836785 6.740883 28 C 6.079881 9.986997 13.495269 7.421596 8.845339 29 C 6.288641 9.395399 12.235319 6.015419 7.915691 30 C 6.759824 10.292426 13.422928 7.214655 8.892861 31 C 8.194244 11.690388 14.688108 8.451439 10.151114 32 H 2.793711 2.403878 6.051804 3.302107 4.047824 33 H 3.273669 3.865683 7.412435 2.531469 2.079010 34 H 3.199746 2.277823 6.434240 3.347908 2.061009 35 H 4.393196 4.995826 6.931918 2.490730 5.181117 36 H 4.824828 4.002507 5.448206 3.092613 5.134734 37 H 3.899070 4.710879 7.070240 3.825006 5.915946 38 H 5.158965 4.537570 6.337801 0.973316 2.544875 39 H 6.411970 4.488120 4.496153 2.343315 3.922857 40 H 6.935427 2.581013 2.606578 5.831134 4.981805 41 H 8.315983 5.190557 2.588100 4.773246 5.439628 42 H 5.661311 2.944500 5.835855 4.871682 2.129409 43 H 2.453881 6.796437 11.073648 6.086769 6.607560 44 H 7.963891 5.981772 6.605005 4.685688 3.126034 45 H 4.432967 8.691960 12.632992 6.992753 8.047737 46 H 4.894653 7.403104 10.085802 3.900453 6.063393 47 H 6.784591 10.851971 14.493273 8.464246 9.762366 48 H 7.113975 9.871696 12.354619 6.178110 8.226072 6 7 8 9 10 6 N 0.000000 7 N 5.209488 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611177 10.902709 12.985829 0.000000 10 C 3.205336 2.970246 4.412372 10.351136 0.000000 11 C 2.485347 4.469581 5.834894 10.037403 1.556069 12 C 3.566370 2.425563 3.601388 10.410777 1.547609 13 C 4.643623 3.297730 4.153476 11.780608 1.531774 14 C 2.987989 5.397707 6.898534 10.049436 2.544865 15 C 1.294501 4.942174 6.467516 8.865515 2.532862 16 C 5.508536 4.078368 4.235208 12.891537 2.562598 17 C 5.449508 3.635231 4.542470 12.150159 2.549899 18 C 1.380016 6.078985 7.825423 6.863330 4.397177 19 C 6.835046 4.971987 4.698938 14.184707 3.855129 20 C 6.786621 4.604020 4.979417 13.503176 3.841003 21 C 6.079022 2.198654 1.320684 12.456326 3.526893 22 C 2.314559 6.480230 7.924090 7.766405 4.755466 23 C 7.359870 5.167320 5.032554 14.436655 4.321898 24 C 2.458056 6.843455 8.752878 5.388562 5.513379 25 C 6.515972 1.322263 1.354851 12.049984 4.072493 26 C 3.737742 8.043842 9.864798 4.831550 6.804797 27 C 2.835344 6.651615 8.744765 4.834893 5.564816 28 C 4.874567 8.926791 10.836604 3.508616 7.905924 29 C 4.219614 7.691494 9.824798 3.511105 6.863631 30 C 5.067176 8.769315 10.818384 2.596150 7.931471 31 C 6.471571 9.924019 11.998203 1.157623 9.260211 32 H 3.327837 4.937877 5.917117 10.937141 2.141791 33 H 3.002255 2.717941 4.206449 9.429675 2.157013 34 H 3.964610 3.301470 3.915740 11.013556 2.200143 35 H 2.736643 5.324761 7.090391 9.246024 2.805020 36 H 4.026038 5.483466 6.792531 11.004284 2.764261 37 H 3.218075 6.405811 7.851974 10.085255 3.493645 38 H 3.784062 2.055601 4.157065 9.697120 1.936053 39 H 5.210005 3.597040 4.929432 11.436029 2.718802 40 H 7.577497 5.771715 5.174009 15.033772 4.716348 41 H 7.525434 5.224026 5.630784 13.908299 4.716927 42 H 6.375707 3.225888 2.152638 13.013011 3.915719 43 H 3.356720 7.309262 8.648332 7.730727 5.766029 44 H 7.252709 2.101676 2.149233 12.298753 4.911061 45 H 4.091028 8.444810 10.107036 5.636525 7.095200 46 H 2.457834 5.881284 8.038473 5.657045 4.774017 47 H 5.840960 9.887230 11.734306 3.484613 8.890312 48 H 4.855244 7.832930 10.030432 3.488476 7.194808 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171770 3.063569 1.393056 3.865574 4.488808 17 C 3.540490 3.665219 1.395353 3.578465 4.884582 18 C 3.669232 4.397529 5.873519 4.266992 2.215828 19 C 4.443190 4.373028 2.449141 4.878720 5.823145 20 C 4.715148 4.820700 2.436212 4.643472 6.139188 21 C 4.798997 2.529502 3.432472 6.006849 5.383480 22 C 3.914182 4.486460 6.153446 4.777198 2.434962 23 C 5.054974 5.078534 2.790128 5.177278 6.507900 24 C 4.935173 5.536398 7.009763 5.305167 3.583005 25 C 5.598208 3.471376 4.013411 6.513581 6.174341 26 C 6.157036 6.686668 8.308599 6.563311 4.720355 27 C 5.212388 5.775216 7.007570 5.349917 4.119443 28 C 7.349312 7.819749 9.410526 7.634261 5.969770 29 C 6.575057 7.053794 8.279951 6.615455 5.505193 30 C 7.528948 7.979812 9.398257 7.657091 6.297704 31 C 8.912520 9.315688 10.705817 8.968461 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176294 2.632272 34 H 2.720487 1.090097 2.898702 4.205173 3.013700 35 H 2.156734 4.157003 3.525816 1.090357 2.726638 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440773 2.697628 3.754801 3.745026 39 H 3.719515 3.919085 2.131040 3.554145 4.901269 40 H 5.164359 5.043936 3.425742 5.676785 6.473866 41 H 5.594651 5.741799 3.423487 5.334112 6.994416 42 H 4.941551 2.862908 3.749487 6.235368 5.514698 43 H 4.949762 5.344539 7.149272 5.826938 3.494838 44 H 6.458270 4.454276 4.801503 7.240122 7.034439 45 H 6.335093 6.866020 8.578381 6.859863 4.841222 46 H 4.560328 5.158831 6.151020 4.602011 3.712580 47 H 8.289514 8.732497 10.400806 8.605187 6.867506 48 H 7.044916 7.487042 8.529256 6.954227 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383641 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394175 4.197600 6.839884 4.125348 4.818399 22 C 6.637257 7.242004 1.368108 7.991672 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897046 7.742089 1.474970 9.246087 9.113563 25 C 4.527230 4.172335 7.361974 5.128013 4.806512 26 C 9.113403 9.103343 2.508848 10.476017 10.470326 27 C 8.079074 7.506727 2.481873 9.378418 8.881038 28 C 10.306384 10.094896 3.779219 11.661056 11.474070 29 C 9.400943 8.676625 3.761310 10.682306 10.038921 30 C 10.435765 9.905009 4.267205 11.755370 11.279623 31 C 11.788900 11.129905 5.705714 13.093356 12.493641 32 H 2.764011 3.827937 4.316423 3.978457 4.790754 33 H 4.121785 4.472366 3.626683 5.449166 5.724484 34 H 2.942638 4.214242 4.642638 4.232653 5.214970 35 H 4.577629 3.786315 4.055881 5.598623 4.952841 36 H 3.417955 2.943265 5.331435 4.193484 3.797776 37 H 4.595766 4.579252 4.296011 5.552205 5.533380 38 H 3.969428 2.874380 4.901457 5.023334 4.187871 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323671 4.700034 7.061387 3.989053 5.211903 43 H 7.551027 8.276477 2.211950 8.896371 9.535869 44 H 5.402227 4.693578 8.106453 5.875234 5.211933 45 H 9.239816 9.497020 2.735936 10.604702 10.837894 46 H 7.305312 6.537657 2.666694 8.560542 7.901792 47 H 11.245059 11.129997 4.657203 12.608258 12.507579 48 H 9.738734 8.759002 4.631821 10.965093 10.087379 21 22 23 24 25 21 C 0.000000 22 C 6.811432 0.000000 23 C 4.763878 8.815013 0.000000 24 C 7.894092 2.538501 9.762659 0.000000 25 C 2.088158 7.684525 5.228557 8.128341 0.000000 26 C 8.980087 3.028770 11.066724 1.400548 9.295065 27 C 8.047154 3.765220 9.704335 1.400289 7.931219 28 C 10.048150 4.410189 12.167559 2.421230 10.159185 29 C 9.221524 4.947473 10.938263 2.420435 8.924004 30 C 10.157341 5.207354 12.109945 2.792413 9.990689 31 C 11.415359 6.621862 13.386677 4.230940 11.103772 32 H 4.775947 4.234027 4.824285 5.696454 5.927210 33 H 3.249909 3.800398 6.104910 4.647119 3.886484 34 H 2.646203 4.410896 5.194185 5.927460 4.133392 35 H 6.317113 4.857268 5.723633 4.842778 6.503518 36 H 5.993560 5.800003 4.322661 6.365260 6.457598 37 H 6.880171 4.686022 5.939095 5.334312 7.534559 38 H 3.771906 5.611252 5.075615 5.596470 3.255617 39 H 4.695378 7.212738 3.374477 7.350504 4.263962 40 H 4.572089 8.505807 2.162048 9.972983 5.820626 41 H 5.659620 9.383922 2.139944 9.782490 5.328620 42 H 1.081186 6.830467 4.884124 8.231082 3.149098 43 H 7.528454 1.079716 9.783714 2.942530 8.467944 44 H 3.131976 8.537500 5.763344 8.743896 1.080287 45 H 9.133755 2.734610 11.312907 2.160692 9.671299 46 H 7.397641 4.023478 8.789970 2.144554 7.166172 47 H 10.926201 5.077212 13.163929 3.406425 11.098880 48 H 9.545847 5.889419 11.089660 3.405707 9.021169 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755040 4.909015 6.846520 6.150386 7.016355 34 H 6.962532 6.385378 8.189907 7.704152 8.516602 35 H 6.162575 4.636088 7.099731 5.818011 6.952362 36 H 7.643256 6.328611 8.696054 7.561431 8.660591 37 H 6.466091 5.532092 7.557661 6.772046 7.691281 38 H 6.936985 5.226539 7.792182 6.311400 7.520295 39 H 8.741370 6.936249 9.624970 8.014153 9.302239 40 H 11.144690 10.212327 12.378216 11.543050 12.560935 41 H 11.163372 9.420716 12.093971 10.500037 11.792795 42 H 9.247422 8.547085 10.396162 9.777048 10.636718 43 H 2.923152 4.302702 4.254190 5.302111 5.282170 44 H 9.916581 8.402529 10.679081 9.285049 10.390073 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339930 3.341168 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238089 4.687724 0.000000 36 H 9.943484 2.509400 4.736686 4.532748 1.778523 37 H 9.003747 2.491902 4.900986 4.835080 1.775137 38 H 8.697822 4.037876 2.548378 3.499533 3.434277 39 H 10.458433 4.277041 4.511727 4.671532 3.439430 40 H 13.925418 4.518391 6.127528 4.698698 6.488561 41 H 12.943048 5.762687 6.580694 6.223681 5.501796 42 H 11.942041 4.683716 3.643004 2.539142 6.703829 43 H 6.625252 5.171889 4.617353 5.172895 5.919778 44 H 11.413966 6.866891 4.775142 5.184956 7.118388 45 H 4.588770 6.832751 5.972457 6.974396 6.619837 46 H 4.605526 5.574605 4.396641 5.879941 3.792254 47 H 2.671226 8.955807 7.747470 9.034549 8.115551 48 H 2.672554 8.056058 6.631205 8.241840 6.046489 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946211 4.791465 0.000000 39 H 3.052531 4.605677 2.415217 0.000000 40 H 5.022577 6.229383 5.996725 4.954909 0.000000 41 H 4.444058 6.216179 4.751084 2.506493 4.295010 42 H 6.219136 6.998036 4.581589 5.354665 4.198515 43 H 6.846023 5.664852 6.588531 8.267682 9.343637 44 H 7.141385 8.294936 3.774574 4.628961 6.596018 45 H 7.947523 6.666736 7.464446 9.246995 11.185455 46 H 5.504996 4.936325 4.299048 5.911043 9.446116 47 H 9.679191 8.465192 8.829143 10.685877 13.288411 48 H 7.813009 7.194247 6.398746 7.991253 11.882563 41 42 43 44 45 41 H 0.000000 42 H 6.138604 0.000000 43 H 10.425415 7.478757 0.000000 44 H 5.536376 4.164859 9.324053 0.000000 45 H 11.601784 9.278547 2.277351 10.372139 0.000000 46 H 8.396538 7.964908 4.766847 7.606914 4.292403 47 H 13.148093 11.227568 4.714398 11.628729 2.464817 48 H 10.444485 10.192825 6.321587 9.266726 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950140551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000002 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000006 -0.000003038 -0.000001707 2 9 0.000000014 -0.000002300 -0.000001231 3 9 0.000000190 0.000001188 -0.000001342 4 8 0.000000193 0.000001457 0.000000352 5 7 0.000000200 -0.000001286 0.000002209 6 7 0.000000225 -0.000000081 -0.000001097 7 7 -0.000000074 0.000000450 0.000003231 8 7 -0.000000337 -0.000001036 0.000003645 9 7 0.000000041 0.000002669 0.000001519 10 6 -0.000000090 0.000000109 -0.000000047 11 6 0.000000146 -0.000000422 -0.000001727 12 6 -0.000000298 -0.000001299 0.000000952 13 6 0.000000146 0.000000374 -0.000000431 14 6 0.000000252 0.000000938 -0.000002734 15 6 -0.000000018 -0.000001077 -0.000001212 16 6 -0.000000276 -0.000000882 -0.000000706 17 6 0.000000046 0.000001783 -0.000000532 18 6 -0.000000110 -0.000001194 -0.000000823 19 6 0.000000212 -0.000000583 -0.000001208 20 6 -0.000000024 0.000002080 -0.000000587 21 6 -0.000000385 -0.000001881 0.000002774 22 6 -0.000000019 -0.000002478 -0.000001111 23 6 0.000000157 0.000000871 -0.000001191 24 6 -0.000000046 -0.000000274 -0.000000321 25 6 -0.000000411 0.000000004 0.000004120 26 6 0.000000025 -0.000001111 -0.000000335 27 6 0.000000011 0.000001235 0.000000214 28 6 0.000000023 -0.000000313 0.000000134 29 6 0.000000063 0.000001985 0.000000682 30 6 0.000000002 0.000001243 0.000000665 31 6 -0.000000001 0.000001745 0.000001158 32 1 0.000000002 -0.000001301 -0.000002198 33 1 -0.000000142 -0.000001330 0.000001327 34 1 -0.000000105 -0.000002422 0.000000520 35 1 0.000000246 0.000001904 -0.000002260 36 1 0.000000218 0.000001430 -0.000003004 37 1 0.000000251 0.000000661 -0.000003842 38 1 -0.000000055 0.000001471 0.000001507 39 1 0.000000142 0.000002750 -0.000000031 40 1 0.000000030 -0.000001521 -0.000001617 41 1 0.000000197 0.000003254 -0.000000529 42 1 -0.000000310 -0.000002964 0.000002341 43 1 -0.000000124 -0.000003495 -0.000001051 44 1 -0.000000230 0.000000918 0.000004980 45 1 -0.000000065 -0.000002250 -0.000000818 46 1 0.000000073 0.000001802 0.000000227 47 1 -0.000000057 -0.000000932 0.000000055 48 1 0.000000078 0.000003148 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000076 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= 2.73D-12 DEPred=-2.88D-11 R=-9.47D-02 Trust test=-9.47D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.42388319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135042D-03 Quartic linear search produced a step of -0.57118. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05998 0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 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1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 -0.00000 0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 2.10465 0.00000 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0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 -0.00000 -0.00000 0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 0.00000 0.00145 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.627534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575276 2.611111 2 9 0 -3.549014 -0.892830 1.752684 3 9 0 -6.948405 -0.977032 -1.461327 4 8 0 -0.786725 0.285431 -1.240532 5 7 0 -2.176576 2.001762 0.771957 6 7 0 1.562168 -1.048763 0.241943 7 7 0 -1.970194 2.735663 -0.340501 8 7 0 -3.793252 3.475011 0.761705 9 7 0 8.674544 0.822538 -1.718247 10 6 0 -1.503634 -0.190088 -0.129149 11 6 0 -0.871356 -1.552360 0.278025 12 6 0 -1.367117 0.826948 1.029339 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777681 -2.496306 -0.923307 15 6 0 0.491060 -1.368093 0.895005 16 6 0 -3.933643 -0.747350 0.463657 17 6 0 -3.427258 -0.257159 -1.801621 18 6 0 2.658344 -0.942788 1.073574 19 6 0 -5.271762 -0.946250 0.173247 20 6 0 -4.761808 -0.448900 -2.146727 21 6 0 -3.273810 2.445878 1.406122 22 6 0 2.401164 -1.189160 2.394513 23 6 0 -5.660470 -0.789924 -1.148811 24 6 0 3.961480 -0.574992 0.488681 25 6 0 -2.963035 3.608052 -0.300681 26 6 0 5.147294 -0.667897 1.228106 27 6 0 4.015779 -0.122135 -0.835246 28 6 0 6.361367 -0.307422 0.665613 29 6 0 5.226188 0.239262 -1.407633 30 6 0 6.402987 0.149087 -0.656885 31 6 0 7.661390 0.522230 -1.245569 32 1 0 -1.530174 -1.985195 1.038821 33 1 0 -0.318857 1.128055 1.100284 34 1 0 -1.690832 0.404715 1.980780 35 1 0 -0.106671 -2.071760 -1.670559 36 1 0 -1.762967 -2.646164 -1.370747 37 1 0 -0.385888 -3.465410 -0.607127 38 1 0 -1.007180 1.226949 -1.351376 39 1 0 -2.700791 0.003012 -2.562545 40 1 0 -5.980663 -1.210166 0.947692 41 1 0 -5.109338 -0.338279 -3.166639 42 1 0 -3.641010 1.995453 2.317848 43 1 0 3.078621 -1.157032 3.234636 44 1 0 -3.084649 4.365033 -1.061739 45 1 0 5.127623 -1.037413 2.247905 46 1 0 3.095205 -0.057305 -1.403587 47 1 0 7.278739 -0.382200 1.238587 48 1 0 5.267631 0.592317 -2.431970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969733 3.350235 6.052365 2.987907 0.000000 6 N 2.561670 5.332057 8.679638 3.081412 4.854361 7 N 5.886807 4.476612 6.310542 2.866059 1.348617 8 N 7.035485 4.485502 5.892160 4.818877 2.187283 9 N 9.349406 12.822060 15.728350 9.488535 11.195467 10 C 3.804279 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127211 6.347194 2.385509 3.818292 12 C 3.566910 2.870808 6.372482 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829038 14 C 3.956150 4.172811 6.377734 2.799781 5.006340 15 C 1.746748 4.157366 7.813505 2.987874 4.299691 16 C 5.211776 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244596 9.935619 4.328060 5.669021 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605201 21 C 5.809631 3.367910 5.782839 4.225861 1.342880 22 C 1.716806 5.992026 10.115678 5.054760 5.811228 23 C 7.466647 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622745 11.090075 5.126007 6.663005 25 C 7.005415 4.981728 6.184922 4.081600 2.085482 26 C 4.705203 8.715019 12.394940 6.497352 7.808599 27 C 4.970297 8.032276 11.015269 4.836777 6.740868 28 C 6.079880 9.986995 13.495268 7.421595 8.845344 29 C 6.288640 9.395393 12.235316 6.015411 7.915676 30 C 6.759824 10.292422 13.422926 7.214651 8.892856 31 C 8.194243 11.690384 14.688105 8.451434 10.151108 32 H 2.793711 2.403867 6.051806 3.302107 4.047824 33 H 3.273670 3.865685 7.412432 2.531469 2.079010 34 H 3.199752 2.277826 6.434236 3.347908 2.061010 35 H 4.393194 4.995818 6.931921 2.490732 5.181117 36 H 4.824829 4.002495 5.448208 3.092613 5.134732 37 H 3.899070 4.710864 7.070241 3.825007 5.915945 38 H 5.158961 4.537574 6.337805 0.973316 2.544870 39 H 6.411975 4.488120 4.496153 2.343315 3.922843 40 H 6.935427 2.581013 2.606578 5.831134 4.981811 41 H 8.315988 5.190557 2.588100 4.773247 5.439616 42 H 5.661324 2.944495 5.835811 4.871672 2.129410 43 H 2.453881 6.796435 11.073649 6.086766 6.607561 44 H 7.963892 5.981784 6.604993 4.685678 3.126034 45 H 4.432967 8.691961 12.632993 6.992754 8.047753 46 H 4.894652 7.403094 10.085799 3.900440 6.063368 47 H 6.784592 10.851971 14.493274 8.464246 9.762377 48 H 7.113974 9.871688 12.354615 6.178100 8.226050 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611177 10.902692 12.985827 0.000000 10 C 3.205334 2.970248 4.412360 10.351133 0.000000 11 C 2.485347 4.469582 5.834885 10.037403 1.556069 12 C 3.566370 2.425563 3.601387 10.410774 1.547609 13 C 4.643622 3.297736 4.153454 11.780605 1.531774 14 C 2.987989 5.397708 6.898519 10.049438 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508534 4.078380 4.235195 12.891533 2.562597 17 C 5.449509 3.635229 4.542431 12.150156 2.549900 18 C 1.380016 6.078979 7.825427 6.863330 4.397176 19 C 6.835044 4.971999 4.698917 14.184703 3.855128 20 C 6.786623 4.604020 4.979372 13.503174 3.841003 21 C 6.079022 2.198654 1.320684 12.456327 3.526882 22 C 2.314560 6.480225 7.924099 7.766404 4.755466 23 C 7.359870 5.167326 5.032518 14.436651 4.321898 24 C 2.458056 6.843445 8.752881 5.388561 5.513378 25 C 6.515967 1.322263 1.354851 12.049972 4.072486 26 C 3.737741 8.043842 9.864815 4.831551 6.804798 27 C 2.835346 6.651591 8.744751 4.834893 5.564810 28 C 4.874566 8.926788 10.836619 3.508616 7.905925 29 C 4.219615 7.691470 9.824784 3.511104 6.863626 30 C 5.067176 8.769301 10.818385 2.596150 7.931469 31 C 6.471571 9.924004 11.998203 1.157623 9.260208 32 H 3.327837 4.937879 5.917108 10.937141 2.141791 33 H 3.002256 2.717937 4.206454 9.429672 2.157013 34 H 3.964613 3.301471 3.915742 11.013555 2.200144 35 H 2.736641 5.324762 7.090378 9.246024 2.805020 36 H 4.026038 5.483468 6.792510 11.004285 2.764259 37 H 3.218078 6.405812 7.851960 10.085262 3.493645 38 H 3.784056 2.055598 4.157053 9.697109 1.936053 39 H 5.210009 3.597031 4.929389 11.436026 2.718803 40 H 7.577494 5.771730 5.173997 15.033769 4.716347 41 H 7.525437 5.224021 5.630732 13.908297 4.716928 42 H 6.375711 3.225888 2.152638 13.013019 3.915707 43 H 3.356720 7.309256 8.648344 7.730725 5.766029 44 H 7.252702 2.101676 2.149233 12.298736 4.911056 45 H 4.091025 8.444819 10.107066 5.636525 7.095203 46 H 2.457837 5.881250 8.038444 5.657045 4.774007 47 H 5.840959 9.887232 11.734329 3.484613 8.890314 48 H 4.855246 7.832898 10.030407 3.488475 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487736 0.000000 16 C 3.171766 3.063571 1.393056 3.865568 4.488806 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669232 4.397529 5.873518 4.266992 2.215827 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715153 4.820696 2.436212 4.643479 6.139191 21 C 4.798989 2.529501 3.432451 6.006837 5.383480 22 C 3.914182 4.486461 6.153447 4.777198 2.434962 23 C 5.054976 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536398 7.009762 5.305168 3.583005 25 C 5.598203 3.471375 4.013402 6.513572 6.174338 26 C 6.157035 6.686675 8.308599 6.563306 4.720354 27 C 5.212390 5.775207 7.007565 5.349925 4.119444 28 C 7.349311 7.819754 9.410526 7.634257 5.969769 29 C 6.575058 7.053785 8.279946 6.615462 5.505194 30 C 7.528947 7.979810 9.398254 7.657093 6.297704 31 C 8.912520 9.315686 10.705814 8.968463 7.718096 32 H 1.095536 2.816883 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013703 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724735 38 H 3.224586 2.440771 2.697631 3.754802 3.745023 39 H 3.719523 3.919080 2.131040 3.554159 4.901274 40 H 5.164355 5.043937 3.425743 5.676779 6.473864 41 H 5.594658 5.741794 3.423487 5.334123 6.994421 42 H 4.941542 2.862908 3.749460 6.235354 5.514701 43 H 4.949763 5.344539 7.149273 5.826938 3.494838 44 H 6.458264 4.454275 4.801496 7.240113 7.034435 45 H 6.335089 6.866033 8.578383 6.859852 4.841219 46 H 4.560331 5.158814 6.151012 4.602026 3.712582 47 H 8.289512 8.732506 10.400807 8.605180 6.867505 48 H 7.044918 7.487028 8.529250 6.954239 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394161 4.197567 6.839891 4.125327 4.818362 22 C 6.637257 7.242007 1.368109 7.991672 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527231 4.172311 7.361972 5.128011 4.806488 26 C 9.113403 9.103345 2.508848 10.476017 10.470327 27 C 8.079069 7.506724 2.481873 9.378414 8.881036 28 C 10.306384 10.094896 3.779219 11.661055 11.474070 29 C 9.400938 8.676622 3.761310 10.682302 10.038919 30 C 10.435763 9.905007 4.267204 11.755367 11.279622 31 C 11.788896 11.129903 5.705714 13.093353 12.493639 32 H 2.764008 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472362 3.626683 5.449166 5.724481 34 H 2.942638 4.214239 4.642641 4.232652 5.214966 35 H 4.577626 3.786324 4.055879 5.598621 4.952849 36 H 3.417948 2.943274 5.331434 4.193479 3.797784 37 H 4.595759 4.579260 4.296013 5.552199 5.533388 38 H 3.969432 2.874382 4.901450 5.023339 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323646 4.699997 7.061398 3.989020 5.211859 43 H 7.551027 8.276479 2.211950 8.896371 9.535871 44 H 5.402230 4.693556 8.106448 5.875235 5.211910 45 H 9.239817 9.497023 2.735936 10.604703 10.837896 46 H 7.305305 6.537652 2.666694 8.560536 7.901789 47 H 11.245060 11.129998 4.657203 12.608258 12.507581 48 H 9.738727 8.758997 4.631821 10.965087 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763847 8.815014 0.000000 24 C 7.894097 2.538501 9.762658 0.000000 25 C 2.088158 7.684526 5.228543 8.128337 0.000000 26 C 8.980105 3.028771 11.066724 1.400548 9.295072 27 C 8.047144 3.765218 9.704332 1.400289 7.931198 28 C 10.048166 4.410189 12.167559 2.421230 10.159189 29 C 9.221515 4.947471 10.938260 2.420434 8.923982 30 C 10.157345 5.207353 12.109943 2.792413 9.990680 31 C 11.415362 6.621860 13.386674 4.230940 11.103761 32 H 4.775939 4.234028 4.824288 5.696455 5.927206 33 H 3.249915 3.800398 6.104908 4.647118 3.886485 34 H 2.646205 4.410900 5.194182 5.927463 4.133392 35 H 6.317103 4.857266 5.723636 4.842777 6.503510 36 H 5.993542 5.800003 4.322663 6.365259 6.457587 37 H 6.880160 4.686024 5.939096 5.334316 7.534551 38 H 3.771896 5.611246 5.075619 5.596462 3.255608 39 H 4.695344 7.212741 3.374477 7.350505 4.263931 40 H 4.572075 8.505807 2.162048 9.972981 5.820630 41 H 5.659579 9.383925 2.139944 9.782491 5.328589 42 H 1.081186 6.830483 4.884082 8.231093 3.149098 43 H 7.528466 1.079716 9.783715 2.942529 8.467945 44 H 3.131976 8.537499 5.763333 8.743889 1.080287 45 H 9.133784 2.734612 11.312908 2.160692 9.671318 46 H 7.397618 4.023476 8.789965 2.144554 7.166137 47 H 10.926225 5.077213 13.163929 3.406425 11.098892 48 H 9.545829 5.889417 11.089656 3.405707 9.021137 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755049 4.909004 6.846526 6.150375 7.016353 34 H 6.962541 6.385373 8.189915 7.704147 8.516603 35 H 6.162567 4.636095 7.099725 5.818018 6.952362 36 H 7.643251 6.328617 8.696050 7.561437 8.660591 37 H 6.466085 5.532106 7.557659 6.772060 7.691287 38 H 6.936982 5.226523 7.792177 6.311384 7.520285 39 H 8.741372 6.936248 9.624971 8.014151 9.302238 40 H 11.144690 10.212322 12.378215 11.543045 12.560932 41 H 11.163374 9.420715 12.093972 10.500035 11.792795 42 H 9.247446 8.547081 10.396184 9.777045 10.636728 43 H 2.923154 4.302699 4.254190 5.302108 5.282168 44 H 9.916586 8.402503 10.679082 9.285023 10.390060 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339927 3.341167 0.000000 34 H 9.893796 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238090 4.687726 0.000000 36 H 9.943485 2.509401 4.736685 4.532748 1.778523 37 H 9.003753 2.491901 4.900987 4.835081 1.775137 38 H 8.697812 4.037876 2.548373 3.499531 3.434280 39 H 10.458432 4.277049 4.511723 4.671529 3.439444 40 H 13.925415 4.518387 6.127529 4.698698 6.488556 41 H 12.943047 5.762694 6.580690 6.223676 5.501808 42 H 11.942050 4.683705 3.643013 2.539145 6.703817 43 H 6.625250 5.171890 4.617352 5.172899 5.919776 44 H 11.413951 6.866888 4.775142 5.184956 7.118379 45 H 4.588771 6.832748 5.972473 6.974412 6.619824 46 H 4.605526 5.574608 4.396620 5.879928 3.792270 47 H 2.671226 8.955805 7.747481 9.034561 8.115542 48 H 2.672554 8.056060 6.631189 8.241830 6.046500 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052545 4.605691 2.415216 0.000000 40 H 5.022570 6.229373 5.996730 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506493 4.295010 42 H 6.219114 6.998023 4.581579 5.354630 4.198487 43 H 6.846024 5.664854 6.588524 8.267684 9.343637 44 H 7.141374 8.294928 3.774565 4.628930 6.596025 45 H 7.947513 6.666722 7.464447 9.246998 11.185456 46 H 5.505008 4.936349 4.299023 5.911040 9.446109 47 H 9.679184 8.465185 8.829141 10.685879 13.288412 48 H 7.813018 7.194267 6.398726 7.991249 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138557 0.000000 43 H 10.425418 7.478777 0.000000 44 H 5.536345 4.164859 9.324052 0.000000 45 H 11.601786 9.278583 2.277358 10.372154 0.000000 46 H 8.396537 7.964891 4.766843 7.606875 4.292403 47 H 13.148095 11.227598 4.714400 11.628738 2.464817 48 H 10.444483 10.192813 6.321583 9.266688 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958116801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000000 -0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3205 624. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000002964 -0.000001631 2 9 -0.000000052 -0.000002262 -0.000001197 3 9 0.000000114 0.000001162 -0.000001380 4 8 0.000000084 0.000001379 0.000000403 5 7 -0.000000139 -0.000001110 0.000002101 6 7 0.000000051 -0.000000197 -0.000000982 7 7 -0.000000322 0.000000145 0.000003272 8 7 -0.000000371 -0.000001009 0.000003819 9 7 0.000000054 0.000002557 0.000001530 10 6 -0.000000030 0.000000057 -0.000000094 11 6 0.000000124 -0.000000453 -0.000001707 12 6 -0.000000178 -0.000001197 0.000001033 13 6 0.000000011 0.000000314 -0.000000415 14 6 0.000000236 0.000000983 -0.000002740 15 6 0.000000023 -0.000001020 -0.000001439 16 6 -0.000000005 -0.000000822 -0.000000908 17 6 0.000000149 0.000001757 -0.000000347 18 6 0.000000028 -0.000001064 -0.000000815 19 6 0.000000130 -0.000000571 -0.000001235 20 6 0.000000113 0.000002093 -0.000000679 21 6 -0.000000095 -0.000001936 0.000002864 22 6 -0.000000041 -0.000002553 -0.000001139 23 6 0.000000113 0.000000879 -0.000001024 24 6 -0.000000040 -0.000000306 -0.000000342 25 6 -0.000000152 0.000000124 0.000004036 26 6 -0.000000056 -0.000001044 -0.000000343 27 6 0.000000047 0.000001172 0.000000240 28 6 0.000000040 -0.000000293 0.000000080 29 6 0.000000052 0.000001956 0.000000666 30 6 0.000000007 0.000001166 0.000000682 31 6 -0.000000016 0.000001944 0.000001144 32 1 0.000000062 -0.000001312 -0.000002252 33 1 -0.000000181 -0.000001310 0.000001408 34 1 -0.000000126 -0.000002415 0.000000468 35 1 0.000000224 0.000001885 -0.000002260 36 1 0.000000237 0.000001422 -0.000003006 37 1 0.000000267 0.000000654 -0.000003863 38 1 -0.000000036 0.000001454 0.000001450 39 1 0.000000128 0.000002719 -0.000000042 40 1 0.000000023 -0.000001516 -0.000001603 41 1 0.000000185 0.000003237 -0.000000555 42 1 -0.000000303 -0.000002962 0.000002270 43 1 -0.000000105 -0.000003506 -0.000001026 44 1 -0.000000265 0.000000981 0.000004951 45 1 -0.000000061 -0.000002220 -0.000000783 46 1 0.000000080 0.000001794 0.000000227 47 1 -0.000000062 -0.000000912 0.000000073 48 1 0.000000088 0.000003119 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004951 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 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= 3.00D-11 DEPred=-1.63D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.93941330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63249 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00001 0.00001 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95249 -0.00000 0.00000 -0.00002 -0.00002 -2.95250 D90 0.18954 -0.00000 0.00000 -0.00001 -0.00001 0.18953 D91 0.19919 -0.00000 0.00000 -0.00002 -0.00002 0.19917 D92 -2.94197 -0.00000 0.00000 -0.00002 -0.00002 -2.94199 D93 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.895869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575277 2.611107 2 9 0 -3.549017 -0.892823 1.752682 3 9 0 -6.948405 -0.977037 -1.461331 4 8 0 -0.786726 0.285434 -1.240534 5 7 0 -2.176578 2.001760 0.771960 6 7 0 1.562167 -1.048764 0.241940 7 7 0 -1.970204 2.735660 -0.340499 8 7 0 -3.793241 3.475023 0.761730 9 7 0 8.674546 0.822533 -1.718245 10 6 0 -1.503635 -0.190088 -0.129151 11 6 0 -0.871357 -1.552360 0.278020 12 6 0 -1.367118 0.826946 1.029339 13 6 0 -2.977650 -0.400925 -0.488537 14 6 0 -0.777680 -2.496304 -0.923315 15 6 0 0.491059 -1.368094 0.895001 16 6 0 -3.933645 -0.747347 0.463655 17 6 0 -3.427257 -0.257166 -1.801624 18 6 0 2.658343 -0.942788 1.073573 19 6 0 -5.271764 -0.946248 0.173244 20 6 0 -4.761807 -0.448908 -2.146731 21 6 0 -3.273799 2.445886 1.406141 22 6 0 2.401161 -1.189160 2.394511 23 6 0 -5.660470 -0.789927 -1.148815 24 6 0 3.961479 -0.574992 0.488681 25 6 0 -2.963037 3.608057 -0.300666 26 6 0 5.147290 -0.667880 1.228112 27 6 0 4.015782 -0.122153 -0.835252 28 6 0 6.361364 -0.307405 0.665620 29 6 0 5.226191 0.239243 -1.407639 30 6 0 6.402988 0.149086 -0.656885 31 6 0 7.661391 0.522228 -1.245568 32 1 0 -1.530175 -1.985197 1.038815 33 1 0 -0.318857 1.128054 1.100283 34 1 0 -1.690831 0.404711 1.980779 35 1 0 -0.106672 -2.071755 -1.670566 36 1 0 -1.762967 -2.646163 -1.370754 37 1 0 -0.385886 -3.465408 -0.607137 38 1 0 -1.007186 1.226951 -1.351379 39 1 0 -2.700789 0.003003 -2.562549 40 1 0 -5.980665 -1.210161 0.947689 41 1 0 -5.109336 -0.338292 -3.166645 42 1 0 -3.640991 1.995463 2.317871 43 1 0 3.078617 -1.157034 3.234635 44 1 0 -3.084655 4.365039 -1.061723 45 1 0 5.127617 -1.037380 2.247916 46 1 0 3.095211 -0.057337 -1.403599 47 1 0 7.278734 -0.382170 1.238599 48 1 0 5.267637 0.592284 -2.431981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542650 4.240033 6.293558 0.000000 5 N 4.969729 3.350226 6.052368 2.987908 0.000000 6 N 2.561670 5.332060 8.679638 3.081414 4.854362 7 N 5.886806 4.476600 6.310536 2.866058 1.348616 8 N 7.035478 4.485500 5.892190 4.818887 2.187283 9 N 9.349407 12.822062 15.728352 9.488538 11.195471 10 C 3.804277 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127217 6.347192 2.385509 3.818291 12 C 3.566906 2.870804 6.372484 2.404664 1.449709 13 C 4.982551 2.364633 4.128575 2.415933 2.829039 14 C 3.956151 4.172819 6.377733 2.799781 5.006341 15 C 1.746748 4.157369 7.813504 2.987874 4.299690 16 C 5.211775 1.353031 3.584286 3.724781 3.277183 17 C 6.212554 3.612753 3.610055 2.753478 3.645584 18 C 2.536694 6.244598 9.935618 4.328062 5.669020 19 C 6.519912 2.337805 2.341775 4.861210 4.316177 20 C 7.362218 4.107718 2.351574 4.142671 4.605209 21 C 5.809622 3.367910 5.782865 4.225869 1.342880 22 C 1.716806 5.992026 10.115676 5.054760 5.811225 23 C 7.466645 3.589917 1.338452 4.991812 4.860082 24 C 3.983416 7.622747 11.090075 5.126009 6.663005 25 C 7.005411 4.981720 6.184933 4.081606 2.085482 26 C 4.705202 8.715018 12.394939 6.497351 7.808591 27 C 4.970298 8.032280 11.015271 4.836783 6.740880 28 C 6.079880 9.986995 13.495268 7.421595 8.845337 29 C 6.288641 9.395397 12.235318 6.015416 7.915687 30 C 6.759824 10.292424 13.422927 7.214653 8.892859 31 C 8.194243 11.690386 14.688107 8.451437 10.151111 32 H 2.793712 2.403874 6.051804 3.302107 4.047824 33 H 3.273667 3.865683 7.412434 2.531468 2.079010 34 H 3.199746 2.277823 6.434239 3.347908 2.061009 35 H 4.393196 4.995823 6.931919 2.490731 5.181116 36 H 4.824829 4.002503 5.448206 3.092614 5.134733 37 H 3.899071 4.710875 7.070240 3.825007 5.915945 38 H 5.158963 4.537570 6.337802 0.973316 2.544872 39 H 6.411971 4.488119 4.496153 2.343316 3.922853 40 H 6.935426 2.581013 2.606578 5.831134 4.981806 41 H 8.315984 5.190557 2.588100 4.773247 5.439625 42 H 5.661313 2.944502 5.835847 4.871680 2.129410 43 H 2.453881 6.796435 11.073647 6.086766 6.607557 44 H 7.963890 5.981775 6.605001 4.685684 3.126034 45 H 4.432967 8.691958 12.632991 6.992752 8.047738 46 H 4.894653 7.403102 10.085802 3.900451 6.063389 47 H 6.784591 10.851969 14.493273 8.464245 9.762366 48 H 7.113975 9.871694 12.354619 6.178108 8.226068 6 7 8 9 10 6 N 0.000000 7 N 5.209486 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611177 10.902703 12.985826 0.000000 10 C 3.205335 2.970245 4.412369 10.351135 0.000000 11 C 2.485347 4.469580 5.834892 10.037403 1.556069 12 C 3.566370 2.425563 3.601388 10.410776 1.547609 13 C 4.643623 3.297730 4.153471 11.780607 1.531774 14 C 2.987988 5.397706 6.898530 10.049437 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508535 4.078370 4.235206 12.891536 2.562597 17 C 5.449508 3.635230 4.542462 12.150158 2.549900 18 C 1.380016 6.078983 7.825422 6.863330 4.397177 19 C 6.835045 4.971989 4.698934 14.184705 3.855128 20 C 6.786621 4.604019 4.979408 13.503176 3.841003 21 C 6.079022 2.198654 1.320684 12.456324 3.526891 22 C 2.314559 6.480226 7.924089 7.766404 4.755465 23 C 7.359870 5.167320 5.032546 14.436654 4.321898 24 C 2.458056 6.843451 8.752877 5.388561 5.513378 25 C 6.515971 1.322263 1.354851 12.049980 4.072490 26 C 3.737742 8.043839 9.864799 4.831550 6.804797 27 C 2.835344 6.651610 8.744762 4.834893 5.564814 28 C 4.874567 8.926788 10.836604 3.508616 7.905923 29 C 4.219614 7.691488 9.824795 3.511104 6.863630 30 C 5.067176 8.769310 10.818382 2.596150 7.931470 31 C 6.471571 9.924014 11.998201 1.157623 9.260210 32 H 3.327837 4.937877 5.917115 10.937141 2.141790 33 H 3.002256 2.717940 4.206450 9.429673 2.157012 34 H 3.964611 3.301470 3.915741 11.013555 2.200144 35 H 2.736642 5.324760 7.090388 9.246024 2.805020 36 H 4.026038 5.483465 6.792527 11.004285 2.764260 37 H 3.218075 6.405810 7.851971 10.085258 3.493645 38 H 3.784061 2.055598 4.157061 9.697117 1.936053 39 H 5.210007 3.597037 4.929422 11.436028 2.718803 40 H 7.577496 5.771718 5.174007 15.033771 4.716347 41 H 7.525435 5.224024 5.630773 13.908299 4.716928 42 H 6.375709 3.225888 2.152638 13.013011 3.915717 43 H 3.356719 7.309257 8.648331 7.730726 5.766027 44 H 7.252707 2.101676 2.149233 12.298747 4.911059 45 H 4.091028 8.444809 10.107039 5.636525 7.095200 46 H 2.457834 5.881279 8.038469 5.657045 4.774015 47 H 5.840960 9.887227 11.734307 3.484613 8.890311 48 H 4.855244 7.832924 10.030427 3.488476 7.194807 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171769 3.063570 1.393056 3.865572 4.488807 17 C 3.540491 3.665218 1.395353 3.578467 4.884583 18 C 3.669232 4.397528 5.873518 4.266992 2.215828 19 C 4.443189 4.373028 2.449141 4.878719 5.823144 20 C 4.715149 4.820699 2.436212 4.643473 6.139189 21 C 4.798996 2.529501 3.432468 6.006847 5.383480 22 C 3.914182 4.486458 6.153445 4.777198 2.434962 23 C 5.054975 5.078534 2.790128 5.177278 6.507900 24 C 4.935173 5.536397 7.009762 5.305168 3.583005 25 C 5.598206 3.471375 4.013408 6.513578 6.174340 26 C 6.157036 6.686668 8.308598 6.563311 4.720355 27 C 5.212388 5.775215 7.007569 5.349918 4.119444 28 C 7.349312 7.819749 9.410526 7.634261 5.969770 29 C 6.575057 7.053792 8.279950 6.615456 5.505194 30 C 7.528947 7.979811 9.398256 7.657092 6.297704 31 C 8.912520 9.315687 10.705816 8.968462 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176294 2.632272 34 H 2.720488 1.090097 2.898702 4.205174 3.013701 35 H 2.156734 4.157004 3.525816 1.090357 2.726638 36 H 2.170214 4.240239 2.700899 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724734 38 H 3.224587 2.440773 2.697629 3.754802 3.745026 39 H 3.719518 3.919084 2.131040 3.554148 4.901271 40 H 5.164357 5.043936 3.425742 5.676783 6.473865 41 H 5.594653 5.741799 3.423487 5.334115 6.994417 42 H 4.941550 2.862908 3.749483 6.235367 5.514699 43 H 4.949763 5.344536 7.149271 5.826939 3.494838 44 H 6.458267 4.454276 4.801500 7.240118 7.034437 45 H 6.335092 6.866020 8.578381 6.859862 4.841222 46 H 4.560328 5.158829 6.151018 4.602012 3.712580 47 H 8.289513 8.732497 10.400805 8.605187 6.867505 48 H 7.044916 7.487040 8.529255 6.954229 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394173 4.197594 6.839885 4.125345 4.818392 22 C 6.637256 7.242004 1.368108 7.991671 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742089 1.474970 9.246086 9.113563 25 C 4.527230 4.172328 7.361972 5.128012 4.806506 26 C 9.113402 9.103343 2.508848 10.476016 10.470326 27 C 8.079073 7.506726 2.481873 9.378417 8.881037 28 C 10.306383 10.094896 3.779219 11.661055 11.474070 29 C 9.400941 8.676625 3.761310 10.682305 10.038920 30 C 10.435764 9.905008 4.267204 11.755368 11.279622 31 C 11.788898 11.129905 5.705714 13.093355 12.493641 32 H 2.764010 3.827938 4.316423 3.978456 4.790755 33 H 4.121785 4.472365 3.626682 5.449166 5.724484 34 H 2.942638 4.214242 4.642638 4.232653 5.214969 35 H 4.577628 3.786317 4.055881 5.598623 4.952843 36 H 3.417953 2.943267 5.331435 4.193483 3.797777 37 H 4.595764 4.579253 4.296012 5.552204 5.533382 38 H 3.969428 2.874381 4.901455 5.023335 4.187871 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323668 4.700027 7.061388 3.989048 5.211895 43 H 7.551026 8.276477 2.211950 8.896370 9.535869 44 H 5.402227 4.693571 8.106451 5.875233 5.211926 45 H 9.239815 9.497020 2.735936 10.604702 10.837894 46 H 7.305311 6.537656 2.666694 8.560541 7.901791 47 H 11.245058 11.129997 4.657203 12.608257 12.507579 48 H 9.738732 8.759001 4.631821 10.965092 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811432 0.000000 23 C 4.763873 8.815012 0.000000 24 C 7.894092 2.538501 9.762658 0.000000 25 C 2.088158 7.684523 5.228553 8.128339 0.000000 26 C 8.980088 3.028770 11.066723 1.400548 9.295064 27 C 8.047152 3.765220 9.704334 1.400289 7.931215 28 C 10.048151 4.410188 12.167559 2.421230 10.159183 29 C 9.221522 4.947472 10.938262 2.420435 8.923999 30 C 10.157340 5.207354 12.109944 2.792413 9.990685 31 C 11.415358 6.621861 13.386676 4.230940 11.103767 32 H 4.775945 4.234028 4.824285 5.696455 5.927208 33 H 3.249910 3.800395 6.104909 4.647118 3.886484 34 H 2.646204 4.410895 5.194184 5.927460 4.133392 35 H 6.317111 4.857268 5.723634 4.842778 6.503515 36 H 5.993557 5.800004 4.322661 6.365260 6.457594 37 H 6.880169 4.686024 5.939095 5.334314 7.534556 38 H 3.771903 5.611249 5.075616 5.596468 3.255613 39 H 4.695372 7.212739 3.374477 7.350504 4.263954 40 H 4.572087 8.505806 2.162048 9.972982 5.820627 41 H 5.659612 9.383922 2.139944 9.782490 5.328612 42 H 1.081186 6.830468 4.884117 8.231083 3.149098 43 H 7.528453 1.079716 9.783713 2.942530 8.467941 44 H 3.131976 8.537497 5.763340 8.743893 1.080287 45 H 9.133757 2.734610 11.312906 2.160692 9.671300 46 H 7.397638 4.023478 8.789969 2.144554 7.166166 47 H 10.926203 5.077212 13.163928 3.406425 11.098879 48 H 9.545844 5.889418 11.089659 3.405707 9.021163 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455809 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522085 8.388422 33 H 5.755040 4.909013 6.846519 6.150384 7.016353 34 H 6.962532 6.385378 8.189907 7.704151 8.516602 35 H 6.162574 4.636089 7.099731 5.818012 6.952363 36 H 7.643256 6.328612 8.696054 7.561432 8.660591 37 H 6.466091 5.532094 7.557663 6.772049 7.691283 38 H 6.936983 5.226536 7.792179 6.311396 7.520292 39 H 8.741370 6.936249 9.624970 8.014153 9.302239 40 H 11.144689 10.212326 12.378215 11.543048 12.560934 41 H 11.163373 9.420716 12.093972 10.500036 11.792795 42 H 9.247424 8.547085 10.396164 9.777047 10.636719 43 H 2.923152 4.302701 4.254190 5.302110 5.282169 44 H 9.916579 8.402523 10.679078 9.285043 10.390068 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339928 3.341168 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238089 4.687724 0.000000 36 H 9.943485 2.509400 4.736685 4.532748 1.778523 37 H 9.003749 2.491902 4.900986 4.835081 1.775137 38 H 8.697819 4.037876 2.548376 3.499532 3.434278 39 H 10.458433 4.277043 4.511726 4.671532 3.439433 40 H 13.925417 4.518390 6.127528 4.698698 6.488559 41 H 12.943048 5.762688 6.580693 6.223681 5.501799 42 H 11.942042 4.683715 3.643006 2.539143 6.703827 43 H 6.625251 5.171890 4.617349 5.172894 5.919778 44 H 11.413961 6.866890 4.775142 5.184956 7.118384 45 H 4.588770 6.832751 5.972458 6.974398 6.619835 46 H 4.605526 5.574605 4.396639 5.879940 3.792256 47 H 2.671226 8.955807 7.747470 9.034550 8.115550 48 H 2.672554 8.056058 6.631202 8.241838 6.046490 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052534 4.605680 2.415217 0.000000 40 H 5.022575 6.229380 5.996726 4.954909 0.000000 41 H 4.444061 6.216182 4.751085 2.506493 4.295010 42 H 6.219133 6.998035 4.581586 5.354659 4.198511 43 H 6.846024 5.664855 6.588527 8.267682 9.343636 44 H 7.141381 8.294933 3.774570 4.628952 6.596019 45 H 7.947522 6.666736 7.464445 9.246996 11.185454 46 H 5.504997 4.936328 4.299044 5.911043 9.446115 47 H 9.679191 8.465193 8.829141 10.685877 13.288410 48 H 7.813010 7.194250 6.398742 7.991253 11.882561 41 42 43 44 45 41 H 0.000000 42 H 6.138596 0.000000 43 H 10.425416 7.478758 0.000000 44 H 5.536367 4.164859 9.324049 0.000000 45 H 11.601785 9.278552 2.277352 10.372139 0.000000 46 H 8.396538 7.964907 4.766846 7.606907 4.292403 47 H 13.148094 11.227571 4.714398 11.628727 2.464817 48 H 10.444485 10.192823 6.321586 9.266718 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953266658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3392 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000002975 -0.000001621 2 9 0.000000005 -0.000002305 -0.000001021 3 9 0.000000223 0.000001182 -0.000001328 4 8 0.000000076 0.000001323 0.000000383 5 7 -0.000000081 -0.000001035 0.000002457 6 7 0.000000236 -0.000000090 -0.000001172 7 7 0.000000006 0.000000487 0.000003024 8 7 -0.000000277 -0.000001371 0.000003828 9 7 0.000000068 0.000002644 0.000001498 10 6 0.000000025 0.000000030 -0.000000245 11 6 0.000000062 -0.000000429 -0.000001774 12 6 -0.000000168 -0.000001361 0.000000974 13 6 0.000000232 0.000000379 -0.000000560 14 6 0.000000225 0.000000994 -0.000002782 15 6 -0.000000079 -0.000001046 -0.000001237 16 6 -0.000000163 -0.000000892 -0.000000851 17 6 0.000000018 0.000001812 -0.000000466 18 6 -0.000000092 -0.000001112 -0.000000749 19 6 0.000000044 -0.000000604 -0.000001235 20 6 0.000000079 0.000002097 -0.000000548 21 6 -0.000000565 -0.000001781 0.000002769 22 6 -0.000000057 -0.000002588 -0.000001093 23 6 0.000000105 0.000000902 -0.000001248 24 6 0.000000031 -0.000000285 -0.000000293 25 6 -0.000000329 0.000000093 0.000004130 26 6 0.000000009 -0.000001125 -0.000000337 27 6 0.000000047 0.000001264 0.000000197 28 6 0.000000021 -0.000000322 0.000000006 29 6 0.000000187 0.000002017 0.000000723 30 6 0.000000095 0.000001244 0.000000594 31 6 -0.000000221 0.000001753 0.000001272 32 1 0.000000048 -0.000001325 -0.000002197 33 1 -0.000000101 -0.000001307 0.000001369 34 1 -0.000000145 -0.000002416 0.000000549 35 1 0.000000227 0.000001890 -0.000002241 36 1 0.000000246 0.000001437 -0.000002988 37 1 0.000000266 0.000000639 -0.000003834 38 1 -0.000000042 0.000001463 0.000001501 39 1 0.000000144 0.000002740 0.000000003 40 1 0.000000016 -0.000001536 -0.000001588 41 1 0.000000201 0.000003252 -0.000000501 42 1 -0.000000248 -0.000002936 0.000002186 43 1 -0.000000139 -0.000003512 -0.000001075 44 1 -0.000000226 0.000000943 0.000004946 45 1 -0.000000066 -0.000002260 -0.000000838 46 1 0.000000042 0.000001831 0.000000232 47 1 -0.000000076 -0.000000957 0.000000053 48 1 0.000000058 0.000003156 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000095 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= 0.00D+00 DEPred=-6.90D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.50156569D-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= 2.99135042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.835351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575270 2.611120 2 9 0 -3.549014 -0.892837 1.752686 3 9 0 -6.948401 -0.977025 -1.461328 4 8 0 -0.786719 0.285430 -1.240522 5 7 0 -2.176578 2.001765 0.771955 6 7 0 1.562169 -1.048762 0.241949 7 7 0 -1.970183 2.735668 -0.340500 8 7 0 -3.793276 3.474989 0.761665 9 7 0 8.674540 0.822541 -1.718256 10 6 0 -1.503632 -0.190087 -0.129141 11 6 0 -0.871355 -1.552358 0.278037 12 6 0 -1.367120 0.826953 1.029345 13 6 0 -2.977646 -0.400924 -0.488530 14 6 0 -0.777681 -2.496308 -0.923292 15 6 0 0.491063 -1.368089 0.895015 16 6 0 -3.933642 -0.747353 0.463660 17 6 0 -3.427253 -0.257153 -1.801616 18 6 0 2.658348 -0.942788 1.073577 19 6 0 -5.271760 -0.946251 0.173247 20 6 0 -4.761804 -0.448891 -2.146724 21 6 0 -3.273833 2.445865 1.406095 22 6 0 2.401170 -1.189156 2.394518 23 6 0 -5.660466 -0.789919 -1.148811 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963038 3.608042 -0.300702 26 6 0 5.147302 -0.667931 1.228092 27 6 0 4.015774 -0.122104 -0.835235 28 6 0 6.361374 -0.307455 0.665597 29 6 0 5.226182 0.239293 -1.407625 30 6 0 6.402987 0.149087 -0.656890 31 6 0 7.661388 0.522230 -1.245576 32 1 0 -1.530172 -1.985190 1.038836 33 1 0 -0.318859 1.128060 1.100293 34 1 0 -1.690838 0.404722 1.980786 35 1 0 -0.106671 -2.071765 -1.670545 36 1 0 -1.762968 -2.646166 -1.370731 37 1 0 -0.385890 -3.465412 -0.607108 38 1 0 -1.007172 1.226949 -1.351368 39 1 0 -2.700785 0.003022 -2.562538 40 1 0 -5.980662 -1.210170 0.947690 41 1 0 -5.109332 -0.338266 -3.166636 42 1 0 -3.641046 1.995436 2.317813 43 1 0 3.078630 -1.157025 3.234639 44 1 0 -3.084646 4.365020 -1.061764 45 1 0 5.127636 -1.037475 2.247881 46 1 0 3.095196 -0.057251 -1.403567 47 1 0 7.278751 -0.382259 1.238560 48 1 0 5.267619 0.592374 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723050 4.678976 0.000000 4 O 4.542648 4.240034 6.293558 0.000000 5 N 4.969740 3.350244 6.052358 2.987905 0.000000 6 N 2.561670 5.332057 8.679637 3.081406 4.854364 7 N 5.886808 4.476626 6.310547 2.866058 1.348617 8 N 7.035498 4.485498 5.892108 4.818861 2.187284 9 N 9.349405 12.822060 15.728342 9.488527 11.195466 10 C 3.804280 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127206 6.347196 2.385509 3.818292 12 C 3.566915 2.870812 6.372479 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829036 14 C 3.956149 4.172801 6.377734 2.799783 5.006339 15 C 1.746747 4.157365 7.813508 2.987871 4.299694 16 C 5.211782 1.353031 3.584285 3.724782 3.277189 17 C 6.212562 3.612753 3.610054 2.753478 3.645568 18 C 2.536693 6.244599 9.935620 4.328055 5.669027 19 C 6.519920 2.337806 2.341775 4.861211 4.316179 20 C 7.362227 4.107718 2.351574 4.142671 4.605192 21 C 5.809646 3.367905 5.782797 4.225849 1.342881 22 C 1.716806 5.992032 10.115683 5.054756 5.811236 23 C 7.466654 3.589918 1.338451 4.991813 4.860074 24 C 3.983416 7.622748 11.090073 5.126001 6.663010 25 C 7.005421 4.981735 6.184902 4.081589 2.085483 26 C 4.705203 8.715027 12.394941 6.497351 7.808620 27 C 4.970296 8.032272 11.015263 4.836764 6.740853 28 C 6.079880 9.987002 13.495267 7.421593 8.845361 29 C 6.288639 9.395389 12.235309 6.015399 7.915663 30 C 6.759822 10.292423 13.422921 7.214644 8.892859 31 C 8.194241 11.690385 14.688099 8.451427 10.151109 32 H 2.793713 2.403859 6.051811 3.302107 4.047824 33 H 3.273672 3.865687 7.412429 2.531469 2.079010 34 H 3.199763 2.277829 6.434233 3.347909 2.061010 35 H 4.393192 4.995810 6.931919 2.490734 5.181117 36 H 4.824828 4.002481 5.448206 3.092616 5.134728 37 H 3.899068 4.710852 7.070241 3.825009 5.915944 38 H 5.158958 4.537577 6.337807 0.973316 2.544867 39 H 6.411979 4.488120 4.496153 2.343316 3.922832 40 H 6.935435 2.581014 2.606577 5.831135 4.981814 41 H 8.315994 5.190557 2.588100 4.773248 5.439604 42 H 5.661345 2.944479 5.835754 4.871658 2.129410 43 H 2.453882 6.796443 11.073656 6.086761 6.607569 44 H 7.963896 5.981792 6.604976 4.685667 3.126034 45 H 4.432968 8.691973 12.632995 6.992756 8.047787 46 H 4.894650 7.403084 10.085790 3.900420 6.063335 47 H 6.784592 10.851981 14.493274 8.464246 9.762404 48 H 7.113972 9.871680 12.354605 6.178085 8.226024 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611176 10.902678 12.985835 0.000000 10 C 3.205333 2.970250 4.412345 10.351129 0.000000 11 C 2.485347 4.469584 5.834873 10.037402 1.556069 12 C 3.566375 2.425563 3.601386 10.410776 1.547610 13 C 4.643620 3.297742 4.153425 11.780599 1.531774 14 C 2.987988 5.397710 6.898498 10.049438 2.544864 15 C 1.294501 4.942170 6.467515 8.865514 2.532862 16 C 5.508533 4.078392 4.235172 12.891531 2.562597 17 C 5.449508 3.635229 4.542385 12.150147 2.549900 18 C 1.380016 6.078975 7.825439 6.863329 4.397176 19 C 6.835043 4.972009 4.698884 14.184699 3.855128 20 C 6.786621 4.604021 4.979318 13.503164 3.841003 21 C 6.079027 2.198655 1.320684 12.456338 3.526869 22 C 2.314560 6.480223 7.924117 7.766402 4.755467 23 C 7.359869 5.167332 5.032470 14.436644 4.321898 24 C 2.458056 6.843440 8.752894 5.388560 5.513377 25 C 6.515964 1.322263 1.354851 12.049966 4.072479 26 C 3.737739 8.043852 9.864851 4.831550 6.804802 27 C 2.835348 6.651564 8.744738 4.834892 5.564803 28 C 4.874565 8.926795 10.836652 3.508616 7.905928 29 C 4.219617 7.691443 9.824773 3.511103 6.863620 30 C 5.067176 8.769291 10.818396 2.596150 7.931467 31 C 6.471570 9.923992 11.998213 1.157623 9.260205 32 H 3.327837 4.937882 5.917096 10.937141 2.141791 33 H 3.002262 2.717932 4.206461 9.429676 2.157013 34 H 3.964622 3.301471 3.915743 11.013562 2.200144 35 H 2.736639 5.324764 7.090359 9.246023 2.805021 36 H 4.026036 5.483471 6.792481 11.004284 2.764258 37 H 3.218078 6.405814 7.851941 10.085265 3.493644 38 H 3.784050 2.055596 4.157038 9.697097 1.936054 39 H 5.210007 3.597025 4.929342 11.436015 2.718804 40 H 7.577494 5.771743 5.173971 15.033766 4.716348 41 H 7.525436 5.224019 5.630672 13.908285 4.716928 42 H 6.375720 3.225888 2.152638 13.013039 3.915691 43 H 3.356720 7.309253 8.648366 7.730721 5.766030 44 H 7.252696 2.101675 2.149233 12.298723 4.911048 45 H 4.091021 8.444842 10.107119 5.636526 7.095210 46 H 2.457842 5.881204 8.038407 5.657044 4.773994 47 H 5.840956 9.887248 11.734376 3.484614 8.890319 48 H 4.855248 7.832858 10.030378 3.488474 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519899 2.530893 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865561 4.488807 17 C 3.540499 3.665212 1.395353 3.578477 4.884587 18 C 3.669231 4.397536 5.873518 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878711 5.823145 20 C 4.715156 4.820692 2.436212 4.643483 6.139194 21 C 4.798980 2.529501 3.432424 6.006820 5.383483 22 C 3.914182 4.486469 6.153449 4.777196 2.434962 23 C 5.054978 5.078529 2.790128 5.177278 6.507904 24 C 4.935172 5.536404 7.009760 5.305166 3.583005 25 C 5.598196 3.471374 4.013389 6.513561 6.174336 26 C 6.157032 6.686694 8.308602 6.563295 4.720353 27 C 5.212392 5.775199 7.007558 5.349936 4.119446 28 C 7.349309 7.819770 9.410527 7.634248 5.969768 29 C 6.575060 7.053778 8.279939 6.615471 5.505195 30 C 7.528947 7.979815 9.398251 7.657093 6.297704 31 C 8.912520 9.315690 10.705810 8.968462 7.718095 32 H 1.095536 2.816882 2.633994 2.162736 2.118228 33 H 2.857621 1.092954 3.454170 4.176297 2.632275 34 H 2.720491 1.090097 2.898700 4.205175 3.013710 35 H 2.156734 4.157007 3.525814 1.090357 2.726636 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724735 38 H 3.224586 2.440769 2.697633 3.754805 3.745019 39 H 3.719529 3.919076 2.131040 3.554168 4.901276 40 H 5.164354 5.043938 3.425743 5.676771 6.473866 41 H 5.594663 5.741790 3.423487 5.334130 6.994424 42 H 4.941530 2.862908 3.749427 6.235333 5.514706 43 H 4.949763 5.344546 7.149276 5.826937 3.494838 44 H 6.458258 4.454274 4.801486 7.240102 7.034431 45 H 6.335083 6.866060 8.578388 6.859833 4.841216 46 H 4.560336 5.158792 6.151000 4.602047 3.712584 47 H 8.289509 8.732528 10.400810 8.605167 6.867503 48 H 7.044921 7.487014 8.529239 6.954255 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765454 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394138 4.197529 6.839905 4.125297 4.818318 22 C 6.637262 7.242009 1.368108 7.991677 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742086 1.474970 9.246085 9.113560 25 C 4.527227 4.172285 7.361974 5.128003 4.806460 26 C 9.113408 9.103344 2.508848 10.476021 10.470327 27 C 8.079064 7.506716 2.481873 9.378408 8.881028 28 C 10.306388 10.094894 3.779219 11.661058 11.474068 29 C 9.400933 8.676613 3.761310 10.682296 10.038910 30 C 10.435761 9.905001 4.267204 11.755365 11.279615 31 C 11.788894 11.129896 5.705713 13.093350 12.493631 32 H 2.764007 3.827949 4.316423 3.978456 4.790767 33 H 4.121787 4.472360 3.626691 5.449165 5.724478 34 H 2.942638 4.214236 4.642653 4.232650 5.214962 35 H 4.577620 3.786326 4.055876 5.598616 4.952850 36 H 3.417938 2.943279 5.331432 4.193471 3.797788 37 H 4.595751 4.579265 4.296012 5.552193 5.533392 38 H 3.969436 2.874383 4.901443 5.023342 4.187875 39 H 3.352741 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323610 4.699953 7.061419 3.988974 5.211806 43 H 7.551033 8.276481 2.211949 8.896378 9.535875 44 H 5.402228 4.693532 8.106447 5.875230 5.211885 45 H 9.239825 9.497024 2.735935 10.604710 10.837897 46 H 7.305295 6.537641 2.666694 8.560526 7.901779 47 H 11.245066 11.129997 4.657203 12.608263 12.507579 48 H 9.738718 8.758985 4.631820 10.965078 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811463 0.000000 23 C 4.763807 8.815018 0.000000 24 C 7.894113 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228524 8.128338 0.000000 26 C 8.980141 3.028773 11.066725 1.400548 9.295094 27 C 8.047136 3.765216 9.704326 1.400289 7.931175 28 C 10.048200 4.410189 12.167559 2.421230 10.159207 29 C 9.221509 4.947468 10.938252 2.420434 8.923959 30 C 10.157359 5.207352 12.109938 2.792412 9.990678 31 C 11.415375 6.621858 13.386668 4.230939 11.103758 32 H 4.775928 4.234029 4.824293 5.696455 5.927201 33 H 3.249922 3.800404 6.104906 4.647126 3.886486 34 H 2.646207 4.410913 5.194179 5.927473 4.133393 35 H 6.317089 4.857263 5.723633 4.842774 6.503500 36 H 5.993518 5.800002 4.322660 6.365258 6.457572 37 H 6.880145 4.686022 5.939096 5.334316 7.534542 38 H 3.771884 5.611240 5.075622 5.596454 3.255597 39 H 4.695308 7.212742 3.374476 7.350500 4.263900 40 H 4.572051 8.505814 2.162048 9.972982 5.820627 41 H 5.659533 9.383928 2.139944 9.782488 5.328555 42 H 1.081186 6.830511 4.884029 8.231116 3.149098 43 H 7.528491 1.079716 9.783721 2.942528 8.467953 44 H 3.131976 8.537502 5.763317 8.743885 1.080287 45 H 9.133836 2.734616 11.312911 2.160692 9.671355 46 H 7.397589 4.023472 8.789956 2.144554 7.166092 47 H 10.926270 5.077215 13.163930 3.406425 11.098922 48 H 9.545808 5.889414 11.089645 3.405707 9.021097 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755071 4.908995 6.846545 6.150369 7.016359 34 H 6.962564 6.385370 8.189935 7.704145 8.516612 35 H 6.162555 4.636106 7.099715 5.818027 6.952361 36 H 7.643241 6.328626 8.696041 7.561445 8.660590 37 H 6.466071 5.532124 7.557648 6.772076 7.691289 38 H 6.936983 5.226502 7.792176 6.311364 7.520275 39 H 8.741369 6.936239 9.624967 8.014141 9.302231 40 H 11.144695 10.212318 12.378219 11.543041 12.560932 41 H 11.163371 9.420707 12.093968 10.500026 11.792787 42 H 9.247491 8.547081 10.396226 9.777047 10.636750 43 H 2.923157 4.302693 4.254192 5.302102 5.282165 44 H 9.916603 8.402474 10.679096 9.284993 10.390052 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339933 3.341165 0.000000 34 H 9.893803 2.573862 1.783483 0.000000 35 H 8.200741 3.061796 4.238095 4.687728 0.000000 36 H 9.943484 2.509401 4.736685 4.532746 1.778523 37 H 9.003755 2.491901 4.900989 4.835083 1.775137 38 H 8.697801 4.037876 2.548370 3.499530 3.434282 39 H 10.458422 4.277057 4.511719 4.671526 3.439451 40 H 13.925414 4.518387 6.127529 4.698697 6.488549 41 H 12.943037 5.762702 6.580686 6.223672 5.501811 42 H 11.942072 4.683690 3.643024 2.539147 6.703800 43 H 6.625246 5.171892 4.617356 5.172912 5.919774 44 H 11.413942 6.866883 4.775141 5.184957 7.118368 45 H 4.588771 6.832742 5.972505 6.974443 6.619803 46 H 4.605526 5.574613 4.396595 5.879913 3.792294 47 H 2.671225 8.955803 7.747507 9.034587 8.115527 48 H 2.672553 8.056064 6.631173 8.241820 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791468 0.000000 39 H 3.052557 4.605701 2.415214 0.000000 40 H 5.022559 6.229365 5.996734 4.954909 0.000000 41 H 4.444078 6.216199 4.751086 2.506493 4.295010 42 H 6.219083 6.998004 4.581567 5.354590 4.198446 43 H 6.846024 5.664854 6.588517 8.267684 9.343646 44 H 7.141360 8.294918 3.774554 4.628899 6.596026 45 H 7.947494 6.666694 7.464454 9.246997 11.185464 46 H 5.505027 4.936382 4.298990 5.911027 9.446101 47 H 9.679171 8.465166 8.829144 10.685875 13.288419 48 H 7.813033 7.194292 6.398699 7.991236 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138502 0.000000 43 H 10.425421 7.478811 0.000000 44 H 5.536311 4.164860 9.324056 0.000000 45 H 11.601785 9.278644 2.277369 10.372188 0.000000 46 H 8.396527 7.964869 4.766836 7.606823 4.292403 47 H 13.148091 11.227653 4.714404 11.628764 2.464819 48 H 10.444470 10.192800 6.321576 9.266640 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890465 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5966047888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3192 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000079 -0.000002941 -0.000001608 2 9 -0.000000074 -0.000002277 -0.000001036 3 9 0.000000072 0.000001133 -0.000001411 4 8 -0.000000043 0.000001287 0.000000493 5 7 -0.000000537 -0.000001086 0.000002173 6 7 -0.000000166 -0.000000237 -0.000000781 7 7 -0.000000303 0.000000031 0.000003209 8 7 -0.000000212 -0.000001084 0.000004071 9 7 -0.000000015 0.000002404 0.000001575 10 6 0.000000099 -0.000000002 -0.000000243 11 6 0.000000054 -0.000000313 -0.000001695 12 6 0.000000102 -0.000001258 0.000001035 13 6 -0.000000139 0.000000261 -0.000000377 14 6 0.000000184 0.000000966 -0.000002785 15 6 0.000000158 -0.000000952 -0.000001641 16 6 0.000000295 -0.000000755 -0.000001154 17 6 0.000000130 0.000001808 -0.000000288 18 6 0.000000155 -0.000000985 -0.000000765 19 6 -0.000000088 -0.000000595 -0.000001341 20 6 0.000000263 0.000002121 -0.000000741 21 6 -0.000000022 -0.000001768 0.000002690 22 6 -0.000000077 -0.000002651 -0.000001167 23 6 0.000000096 0.000000896 -0.000000876 24 6 0.000000031 -0.000000347 -0.000000302 25 6 -0.000000181 0.000000107 0.000004073 26 6 -0.000000089 -0.000000993 -0.000000420 27 6 0.000000051 0.000001201 0.000000183 28 6 -0.000000134 -0.000000392 0.000000191 29 6 -0.000000054 0.000001926 0.000000659 30 6 0.000000022 0.000001088 0.000000657 31 6 0.000000201 0.000002260 0.000001017 32 1 0.000000088 -0.000001316 -0.000002233 33 1 -0.000000172 -0.000001270 0.000001464 34 1 -0.000000191 -0.000002419 0.000000467 35 1 0.000000230 0.000001880 -0.000002261 36 1 0.000000269 0.000001398 -0.000003003 37 1 0.000000289 0.000000642 -0.000003893 38 1 0.000000002 0.000001462 0.000001452 39 1 0.000000121 0.000002704 -0.000000020 40 1 0.000000051 -0.000001531 -0.000001555 41 1 0.000000179 0.000003235 -0.000000566 42 1 -0.000000301 -0.000002949 0.000002149 43 1 -0.000000078 -0.000003517 -0.000001016 44 1 -0.000000302 0.000001026 0.000004955 45 1 -0.000000038 -0.000002213 -0.000000734 46 1 0.000000084 0.000001805 0.000000223 47 1 -0.000000019 -0.000000925 0.000000119 48 1 0.000000088 0.000003133 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000065 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -7.28D-12 DEPred=-4.84D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.27180979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135052D-03 Quartic linear search produced a step of -0.47961. 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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 -0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 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1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 1.92190 A58 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 -0.00000 0.00000 2.08268 A65 2.08035 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 -0.00000 0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 -0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 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0.00000 0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 0.00000 -0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 -0.00002 -0.00000 -0.00002 -2.95248 D90 0.18957 -0.00000 -0.00002 -0.00000 -0.00002 0.18955 D91 0.19922 -0.00000 -0.00002 -0.00000 -0.00002 0.19919 D92 -2.94194 -0.00000 -0.00002 -0.00000 -0.00002 -2.94197 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.256631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575278 2.611113 2 9 0 -3.549016 -0.892830 1.752685 3 9 0 -6.948403 -0.977033 -1.461329 4 8 0 -0.786723 0.285431 -1.240528 5 7 0 -2.176577 2.001763 0.771956 6 7 0 1.562168 -1.048761 0.241945 7 7 0 -1.970192 2.735664 -0.340501 8 7 0 -3.793256 3.475009 0.761695 9 7 0 8.674542 0.822538 -1.718251 10 6 0 -1.503634 -0.190088 -0.129146 11 6 0 -0.871356 -1.552359 0.278029 12 6 0 -1.367119 0.826950 1.029341 13 6 0 -2.977648 -0.400925 -0.488533 14 6 0 -0.777681 -2.496306 -0.923302 15 6 0 0.491061 -1.368091 0.895008 16 6 0 -3.933644 -0.747351 0.463658 17 6 0 -3.427256 -0.257160 -1.801620 18 6 0 2.658345 -0.942788 1.073576 19 6 0 -5.271762 -0.946251 0.173246 20 6 0 -4.761806 -0.448901 -2.146727 21 6 0 -3.273815 2.445878 1.406116 22 6 0 2.401166 -1.189162 2.394514 23 6 0 -5.660469 -0.789924 -1.148812 24 6 0 3.961481 -0.574992 0.488682 25 6 0 -2.963034 3.608051 -0.300686 26 6 0 5.147297 -0.667907 1.228102 27 6 0 4.015777 -0.122126 -0.835242 28 6 0 6.361369 -0.307431 0.665608 29 6 0 5.226185 0.239272 -1.407631 30 6 0 6.402987 0.149088 -0.656887 31 6 0 7.661389 0.522230 -1.245572 32 1 0 -1.530174 -1.985193 1.038826 33 1 0 -0.318859 1.128057 1.100288 34 1 0 -1.690836 0.404717 1.980782 35 1 0 -0.106672 -2.071760 -1.670555 36 1 0 -1.762968 -2.646166 -1.370741 37 1 0 -0.385887 -3.465410 -0.607121 38 1 0 -1.007179 1.226949 -1.351374 39 1 0 -2.700788 0.003012 -2.562543 40 1 0 -5.980663 -1.210167 0.947690 41 1 0 -5.109335 -0.338281 -3.166640 42 1 0 -3.641019 1.995452 2.317840 43 1 0 3.078625 -1.157036 3.234636 44 1 0 -3.084646 4.365032 -1.061746 45 1 0 5.127628 -1.037431 2.247898 46 1 0 3.095202 -0.057289 -1.403580 47 1 0 7.278743 -0.382218 1.238578 48 1 0 5.267626 0.592334 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723046 4.678976 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969739 3.350237 6.052364 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081409 4.854361 7 N 5.886811 4.476616 6.310544 2.866058 1.348617 8 N 7.035493 4.485503 5.892153 4.818874 2.187283 9 N 9.349406 12.822061 15.728347 9.488532 11.195468 10 C 3.804281 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347194 2.385509 3.818292 12 C 3.566915 2.870809 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172810 6.377733 2.799781 5.006340 15 C 1.746748 4.157367 7.813506 2.987873 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244599 9.935619 4.328059 5.669024 19 C 6.519917 2.337806 2.341775 4.861211 4.316180 20 C 7.362223 4.107718 2.351574 4.142671 4.605201 21 C 5.809639 3.367910 5.782833 4.225859 1.342880 22 C 1.716806 5.992030 10.115680 5.054760 5.811234 23 C 7.466651 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622748 11.090074 5.126006 6.663007 25 C 7.005420 4.981731 6.184922 4.081597 2.085482 26 C 4.705203 8.715023 12.394941 6.497352 7.808607 27 C 4.970297 8.032275 11.015267 4.836773 6.740864 28 C 6.079881 9.986999 13.495268 7.421594 8.845350 29 C 6.288640 9.395393 12.235313 6.015407 7.915672 30 C 6.759823 10.292423 13.422924 7.214648 8.892858 31 C 8.194242 11.690385 14.688103 8.451431 10.151109 32 H 2.793712 2.403867 6.051807 3.302107 4.047824 33 H 3.273674 3.865685 7.412432 2.531469 2.079010 34 H 3.199760 2.277826 6.434235 3.347908 2.061010 35 H 4.393193 4.995816 6.931918 2.490732 5.181116 36 H 4.824827 4.002492 5.448206 3.092615 5.134731 37 H 3.899066 4.710863 7.070241 3.825007 5.915945 38 H 5.158963 4.537575 6.337806 0.973316 2.544869 39 H 6.411976 4.488120 4.496153 2.343316 3.922842 40 H 6.935431 2.581013 2.606577 5.831135 4.981812 41 H 8.315990 5.190556 2.588100 4.773247 5.439615 42 H 5.661335 2.944493 5.835802 4.871669 2.129410 43 H 2.453881 6.796440 11.073652 6.086766 6.607568 44 H 7.963897 5.981787 6.604994 4.685675 3.126034 45 H 4.432968 8.691967 12.632994 6.992755 8.047765 46 H 4.894652 7.403092 10.085796 3.900434 6.063358 47 H 6.784592 10.851976 14.493274 8.464246 9.762386 48 H 7.113973 9.871686 12.354611 6.178095 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902688 12.985828 0.000000 10 C 3.205334 2.970248 4.412358 10.351132 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566372 2.425563 3.601387 10.410776 1.547609 13 C 4.643621 3.297737 4.153450 11.780603 1.531774 14 C 2.987989 5.397708 6.898515 10.049437 2.544864 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508534 4.078383 4.235192 12.891533 2.562598 17 C 5.449508 3.635231 4.542425 12.150153 2.549900 18 C 1.380016 6.078979 7.825431 6.863330 4.397177 19 C 6.835043 4.972002 4.698914 14.184702 3.855128 20 C 6.786621 4.604022 4.979365 13.503170 3.841003 21 C 6.079023 2.198654 1.320684 12.456329 3.526881 22 C 2.314560 6.480228 7.924106 7.766403 4.755468 23 C 7.359869 5.167329 5.032512 14.436649 4.321898 24 C 2.458056 6.843444 8.752884 5.388561 5.513378 25 C 6.515965 1.322263 1.354851 12.049969 4.072485 26 C 3.737741 8.043846 9.864825 4.831550 6.804800 27 C 2.835346 6.651583 8.744746 4.834892 5.564808 28 C 4.874566 8.926791 10.836627 3.508616 7.905926 29 C 4.219615 7.691462 9.824780 3.511104 6.863624 30 C 5.067176 8.769299 10.818387 2.596150 7.931468 31 C 6.471570 9.924001 11.998204 1.157623 9.260207 32 H 3.327837 4.937880 5.917107 10.937141 2.141791 33 H 3.002257 2.717936 4.206455 9.429674 2.157013 34 H 3.964616 3.301471 3.915742 11.013559 2.200144 35 H 2.736642 5.324761 7.090373 9.246024 2.805020 36 H 4.026038 5.483469 6.792506 11.004285 2.764260 37 H 3.218077 6.405812 7.851957 10.085261 3.493645 38 H 3.784054 2.055597 4.157049 9.697106 1.936053 39 H 5.210007 3.597031 4.929383 11.436022 2.718803 40 H 7.577495 5.771733 5.173994 15.033768 4.716348 41 H 7.525435 5.224023 5.630724 13.908292 4.716928 42 H 6.375713 3.225888 2.152638 13.013024 3.915704 43 H 3.356720 7.309260 8.648354 7.730724 5.766031 44 H 7.252699 2.101676 2.149233 12.298730 4.911054 45 H 4.091024 8.444827 10.107081 5.636525 7.095206 46 H 2.457838 5.881236 8.038433 5.657044 4.774003 47 H 5.840958 9.887238 11.734342 3.484613 8.890316 48 H 4.855246 7.832885 10.030397 3.488475 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865566 4.488807 17 C 3.540495 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397533 5.873519 4.266991 2.215827 19 C 4.443188 4.373028 2.449141 4.878715 5.823145 20 C 4.715153 4.820695 2.436212 4.643478 6.139191 21 C 4.798989 2.529501 3.432448 6.006834 5.383483 22 C 3.914182 4.486467 6.153449 4.777196 2.434962 23 C 5.054976 5.078532 2.790128 5.177278 6.507902 24 C 4.935173 5.536401 7.009762 5.305167 3.583005 25 C 5.598202 3.471375 4.013401 6.513570 6.174338 26 C 6.157034 6.686682 8.308600 6.563302 4.720354 27 C 5.212390 5.775205 7.007563 5.349928 4.119445 28 C 7.349311 7.819760 9.410527 7.634254 5.969769 29 C 6.575059 7.053784 8.279944 6.615464 5.505194 30 C 7.528947 7.979813 9.398253 7.657093 6.297704 31 C 8.912520 9.315688 10.705813 8.968462 7.718096 32 H 1.095536 2.816883 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720489 1.090097 2.898700 4.205175 3.013706 35 H 2.156734 4.157005 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754803 3.745022 39 H 3.719523 3.919079 2.131040 3.554158 4.901274 40 H 5.164355 5.043937 3.425743 5.676777 6.473865 41 H 5.594658 5.741794 3.423487 5.334122 6.994421 42 H 4.941541 2.862908 3.749455 6.235351 5.514703 43 H 4.949763 5.344546 7.149275 5.826937 3.494838 44 H 6.458263 4.454275 4.801496 7.240111 7.034434 45 H 6.335088 6.866042 8.578385 6.859847 4.841219 46 H 4.560332 5.158808 6.151008 4.602031 3.712582 47 H 8.289511 8.732514 10.400808 8.605176 6.867504 48 H 7.044918 7.487024 8.529246 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197562 6.839896 4.125324 4.818356 22 C 6.637260 7.242008 1.368108 7.991675 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742088 1.474970 9.246086 9.113562 25 C 4.527232 4.172309 7.361973 5.128012 4.806486 26 C 9.113405 9.103344 2.508848 10.476019 10.470327 27 C 8.079068 7.506721 2.481873 9.378412 8.881033 28 C 10.306386 10.094895 3.779219 11.661057 11.474069 29 C 9.400937 8.676619 3.761310 10.682300 10.038915 30 C 10.435763 9.905005 4.267204 11.755366 11.279619 31 C 11.788896 11.129900 5.705713 13.093352 12.493636 32 H 2.764008 3.827943 4.316423 3.978456 4.790761 33 H 4.121786 4.472363 3.626687 5.449166 5.724481 34 H 2.942637 4.214238 4.642647 4.232651 5.214964 35 H 4.577624 3.786321 4.055879 5.598619 4.952846 36 H 3.417945 2.943274 5.331434 4.193476 3.797783 37 H 4.595758 4.579259 4.296011 5.552198 5.533387 38 H 3.969433 2.874383 4.901449 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323641 4.699990 7.061405 3.989013 5.211850 43 H 7.551031 8.276481 2.211949 8.896375 9.535873 44 H 5.402231 4.693554 8.106448 5.875236 5.211909 45 H 9.239821 9.497023 2.735936 10.604706 10.837896 46 H 7.305302 6.537648 2.666694 8.560533 7.901785 47 H 11.245062 11.129998 4.657203 12.608260 12.507580 48 H 9.738724 8.758993 4.631820 10.965084 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763842 8.815016 0.000000 24 C 7.894102 2.538500 9.762658 0.000000 25 C 2.088158 7.684531 5.228543 8.128337 0.000000 26 C 8.980115 3.028772 11.066725 1.400548 9.295078 27 C 8.047142 3.765218 9.704330 1.400289 7.931191 28 C 10.048176 4.410189 12.167559 2.421230 10.159194 29 C 9.221512 4.947470 10.938257 2.420434 8.923975 30 C 10.157348 5.207353 12.109941 2.792413 9.990679 31 C 11.415365 6.621860 13.386672 4.230940 11.103759 32 H 4.775938 4.234028 4.824289 5.696455 5.927206 33 H 3.249916 3.800403 6.104908 4.647122 3.886485 34 H 2.646206 4.410908 5.194181 5.927468 4.133393 35 H 6.317101 4.857265 5.723633 4.842777 6.503507 36 H 5.993538 5.800002 4.322661 6.365259 6.457585 37 H 6.880158 4.686020 5.939096 5.334314 7.534550 38 H 3.771893 5.611247 5.075620 5.596461 3.255605 39 H 4.695339 7.212742 3.374476 7.350503 4.263928 40 H 4.572072 8.505811 2.162048 9.972982 5.820632 41 H 5.659573 9.383926 2.139944 9.782489 5.328586 42 H 1.081186 6.830494 4.884074 8.231099 3.149098 43 H 7.528477 1.079716 9.783718 2.942529 8.467952 44 H 3.131976 8.537502 5.763334 8.743887 1.080287 45 H 9.133799 2.734613 11.312909 2.160692 9.671329 46 H 7.397609 4.023475 8.789962 2.144554 7.166123 47 H 10.926238 5.077214 13.163930 3.406425 11.098900 48 H 9.545821 5.889416 11.089652 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755057 4.909002 6.846533 6.150375 7.016356 34 H 6.962550 6.385373 8.189923 7.704148 8.516607 35 H 6.162564 4.636099 7.099723 5.818021 6.952362 36 H 7.643248 6.328620 8.696047 7.561440 8.660591 37 H 6.466080 5.532110 7.557654 6.772063 7.691285 38 H 6.936983 5.226517 7.792177 6.311378 7.520282 39 H 8.741370 6.936244 9.624969 8.014147 9.302235 40 H 11.144693 10.212322 12.378217 11.543044 12.560933 41 H 11.163373 9.420712 12.093970 10.500031 11.792791 42 H 9.247459 8.547081 10.396196 9.777045 10.636734 43 H 2.923155 4.302698 4.254191 5.302107 5.282168 44 H 9.916590 8.402494 10.679085 9.285012 10.390056 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339930 3.341166 0.000000 34 H 9.893799 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687726 0.000000 36 H 9.943485 2.509400 4.736686 4.532747 1.778523 37 H 9.003751 2.491902 4.900987 4.835082 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434279 39 H 10.458428 4.277050 4.511723 4.671528 3.439442 40 H 13.925415 4.518388 6.127529 4.698697 6.488554 41 H 12.943043 5.762695 6.580690 6.223675 5.501805 42 H 11.942056 4.683704 3.643014 2.539145 6.703814 43 H 6.625249 5.171890 4.617357 5.172908 5.919775 44 H 11.413947 6.866888 4.775141 5.184956 7.118376 45 H 4.588771 6.832747 5.972484 6.974424 6.619819 46 H 4.605526 5.574609 4.396614 5.879925 3.792278 47 H 2.671225 8.955805 7.747490 9.034571 8.115538 48 H 2.672553 8.056061 6.631185 8.241828 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791466 0.000000 39 H 3.052546 4.605691 2.415216 0.000000 40 H 5.022566 6.229372 5.996731 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506493 4.295010 42 H 6.219109 6.998020 4.581576 5.354623 4.198481 43 H 6.846022 5.664850 6.588525 8.267685 9.343642 44 H 7.141372 8.294926 3.774562 4.628926 6.596028 45 H 7.947508 6.666713 7.464450 9.246997 11.185460 46 H 5.505014 4.936357 4.299014 5.911035 9.446107 47 H 9.679180 8.465178 8.829143 10.685877 13.288415 48 H 7.813023 7.194272 6.398718 7.991244 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138548 0.000000 43 H 10.425420 7.478790 0.000000 44 H 5.536343 4.164860 9.324057 0.000000 45 H 11.601785 9.278601 2.277361 10.372164 0.000000 46 H 8.396532 7.964884 4.766841 7.606858 4.292403 47 H 13.148093 11.227614 4.714402 11.628745 2.464818 48 H 10.444477 10.192808 6.321581 9.266672 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957494450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000048 -0.000002942 -0.000001624 2 9 -0.000000058 -0.000002286 -0.000001154 3 9 0.000000094 0.000001157 -0.000001389 4 8 0.000000024 0.000001363 0.000000389 5 7 -0.000000090 -0.000001076 0.000002102 6 7 0.000000186 -0.000000189 -0.000000941 7 7 -0.000000201 0.000000208 0.000003428 8 7 -0.000000463 -0.000001020 0.000003770 9 7 -0.000000011 0.000002553 0.000001548 10 6 -0.000000039 0.000000052 -0.000000088 11 6 0.000000034 -0.000000344 -0.000001726 12 6 -0.000000105 -0.000001190 0.000001027 13 6 -0.000000041 0.000000282 -0.000000525 14 6 0.000000198 0.000000934 -0.000002784 15 6 0.000000037 -0.000001037 -0.000001385 16 6 0.000000087 -0.000000806 -0.000000923 17 6 0.000000160 0.000001810 -0.000000300 18 6 -0.000000017 -0.000001075 -0.000000716 19 6 0.000000100 -0.000000598 -0.000001224 20 6 0.000000148 0.000002111 -0.000000689 21 6 -0.000000078 -0.000001989 0.000002674 22 6 -0.000000022 -0.000002576 -0.000001238 23 6 0.000000118 0.000000892 -0.000001048 24 6 -0.000000038 -0.000000312 -0.000000312 25 6 -0.000000205 0.000000023 0.000004115 26 6 -0.000000061 -0.000001082 -0.000000424 27 6 0.000000015 0.000001249 0.000000229 28 6 -0.000000090 -0.000000426 0.000000270 29 6 -0.000000129 0.000001964 0.000000648 30 6 -0.000000031 0.000001157 0.000000695 31 6 0.000000282 0.000002030 0.000001015 32 1 0.000000078 -0.000001307 -0.000002211 33 1 -0.000000165 -0.000001332 0.000001399 34 1 -0.000000145 -0.000002411 0.000000475 35 1 0.000000255 0.000001901 -0.000002268 36 1 0.000000252 0.000001418 -0.000003001 37 1 0.000000274 0.000000641 -0.000003866 38 1 -0.000000016 0.000001460 0.000001466 39 1 0.000000129 0.000002732 -0.000000023 40 1 0.000000026 -0.000001534 -0.000001577 41 1 0.000000175 0.000003253 -0.000000561 42 1 -0.000000352 -0.000002952 0.000002259 43 1 -0.000000127 -0.000003502 -0.000001060 44 1 -0.000000289 0.000000985 0.000004970 45 1 -0.000000037 -0.000002260 -0.000000782 46 1 0.000000101 0.000001835 0.000000234 47 1 -0.000000009 -0.000000953 0.000000082 48 1 0.000000094 0.000003188 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001452 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 0.000000069 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= 9.55D-12 DEPred=-2.26D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.98437080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61870 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87868 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02913 -0.00000 0.00000 -0.00002 -0.00002 3.02911 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00001 -0.00001 -1.02244 D11 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D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.898301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742431 -1.575264 2.611123 2 9 0 -3.549017 -0.892836 1.752686 3 9 0 -6.948398 -0.977031 -1.461334 4 8 0 -0.786719 0.285433 -1.240519 5 7 0 -2.176581 2.001767 0.771956 6 7 0 1.562170 -1.048760 0.241950 7 7 0 -1.970184 2.735671 -0.340497 8 7 0 -3.793283 3.474988 0.761661 9 7 0 8.674542 0.822534 -1.718261 10 6 0 -1.503632 -0.190085 -0.129138 11 6 0 -0.871354 -1.552355 0.278041 12 6 0 -1.367123 0.826955 1.029348 13 6 0 -2.977645 -0.400923 -0.488529 14 6 0 -0.777680 -2.496306 -0.923288 15 6 0 0.491063 -1.368085 0.895017 16 6 0 -3.933642 -0.747353 0.463659 17 6 0 -3.427251 -0.257154 -1.801616 18 6 0 2.658349 -0.942785 1.073578 19 6 0 -5.271760 -0.946254 0.173244 20 6 0 -4.761800 -0.448895 -2.146727 21 6 0 -3.273840 2.445865 1.406092 22 6 0 2.401172 -1.189151 2.394519 23 6 0 -5.660464 -0.789923 -1.148814 24 6 0 3.961484 -0.574992 0.488681 25 6 0 -2.963041 3.608042 -0.300703 26 6 0 5.147305 -0.667942 1.228088 27 6 0 4.015774 -0.122095 -0.835232 28 6 0 6.361377 -0.307468 0.665592 29 6 0 5.226181 0.239301 -1.407623 30 6 0 6.402988 0.149084 -0.656892 31 6 0 7.661389 0.522225 -1.245580 32 1 0 -1.530171 -1.985187 1.038840 33 1 0 -0.318863 1.128063 1.100298 34 1 0 -1.690842 0.404724 1.980788 35 1 0 -0.106672 -2.071763 -1.670542 36 1 0 -1.762968 -2.646166 -1.370725 37 1 0 -0.385887 -3.465409 -0.607103 38 1 0 -1.007172 1.226952 -1.351365 39 1 0 -2.700782 0.003020 -2.562538 40 1 0 -5.980663 -1.210172 0.947686 41 1 0 -5.109327 -0.338271 -3.166639 42 1 0 -3.641055 1.995433 2.317809 43 1 0 3.078632 -1.157019 3.234639 44 1 0 -3.084648 4.365021 -1.061765 45 1 0 5.127640 -1.037493 2.247874 46 1 0 3.095194 -0.057233 -1.403561 47 1 0 7.278755 -0.382280 1.238551 48 1 0 5.267617 0.592389 -2.431949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429351 0.000000 3 F 8.723053 4.678975 0.000000 4 O 4.542646 4.240034 6.293558 0.000000 5 N 4.969740 3.350244 6.052360 2.987905 0.000000 6 N 2.561670 5.332060 8.679637 3.081406 4.854367 7 N 5.886807 4.476627 6.310550 2.866059 1.348617 8 N 7.035500 4.485496 5.892107 4.818860 2.187284 9 N 9.349405 12.822065 15.728341 9.488528 11.195474 10 C 3.804281 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127207 6.347196 2.385509 3.818292 12 C 3.566916 2.870812 6.372480 2.404665 1.449709 13 C 4.982559 2.364633 4.128575 2.415933 2.829037 14 C 3.956149 4.172800 6.377731 2.799784 5.006339 15 C 1.746748 4.157368 7.813508 2.987869 4.299695 16 C 5.211785 1.353031 3.584286 3.724782 3.277190 17 C 6.212562 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244604 9.935620 4.328055 5.669031 19 C 6.519924 2.337805 2.341775 4.861211 4.316180 20 C 7.362228 4.107718 2.351574 4.142671 4.605194 21 C 5.809648 3.367903 5.782796 4.225847 1.342881 22 C 1.716806 5.992037 10.115684 5.054755 5.811238 23 C 7.466657 3.589917 1.338451 4.991813 4.860075 24 C 3.983415 7.622752 11.090073 5.126001 6.663015 25 C 7.005421 4.981735 6.184904 4.081588 2.085483 26 C 4.705203 8.715033 12.394941 6.497352 7.808630 27 C 4.970295 8.032274 11.015262 4.836762 6.740853 28 C 6.079880 9.987008 13.495267 7.421594 8.845372 29 C 6.288638 9.395392 12.235307 6.015398 7.915664 30 C 6.759822 10.292427 13.422920 7.214644 8.892865 31 C 8.194242 11.690389 14.688098 8.451427 10.151116 32 H 2.793713 2.403861 6.051813 3.302107 4.047823 33 H 3.273671 3.865687 7.412430 2.531469 2.079010 34 H 3.199765 2.277829 6.434233 3.347908 2.061010 35 H 4.393193 4.995809 6.931914 2.490735 5.181117 36 H 4.824828 4.002479 5.448203 3.092619 5.134729 37 H 3.899068 4.710852 7.070239 3.825009 5.915944 38 H 5.158957 4.537578 6.337808 0.973316 2.544867 39 H 6.411978 4.488120 4.496153 2.343316 3.922833 40 H 6.935439 2.581014 2.606577 5.831135 4.981815 41 H 8.315995 5.190556 2.588100 4.773248 5.439606 42 H 5.661349 2.944475 5.835751 4.871656 2.129410 43 H 2.453882 6.796448 11.073658 6.086760 6.607571 44 H 7.963895 5.981792 6.604979 4.685666 3.126034 45 H 4.432968 8.691980 12.632996 6.992758 8.047800 46 H 4.894649 7.403085 10.085787 3.900416 6.063329 47 H 6.784592 10.851989 14.493275 8.464248 9.762417 48 H 7.113972 9.871681 12.354602 6.178083 8.226022 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029599 2.255001 0.000000 9 N 7.611176 10.902683 12.985845 0.000000 10 C 3.205335 2.970251 4.412344 10.351132 0.000000 11 C 2.485347 4.469584 5.834872 10.037402 1.556069 12 C 3.566379 2.425563 3.601386 10.410783 1.547610 13 C 4.643621 3.297744 4.153423 11.780600 1.531774 14 C 2.987987 5.397711 6.898497 10.049437 2.544864 15 C 1.294501 4.942170 6.467516 8.865515 2.532862 16 C 5.508534 4.078393 4.235170 12.891533 2.562598 17 C 5.449506 3.635232 4.542384 12.150146 2.549900 18 C 1.380016 6.078977 7.825443 6.863330 4.397177 19 C 6.835044 4.972012 4.698883 14.184700 3.855128 20 C 6.786620 4.604025 4.979317 13.503162 3.841003 21 C 6.079031 2.198654 1.320684 12.456348 3.526868 22 C 2.314560 6.480223 7.924121 7.766402 4.755468 23 C 7.359869 5.167335 5.032469 14.436644 4.321898 24 C 2.458056 6.843443 8.752900 5.388561 5.513379 25 C 6.515966 1.322263 1.354852 12.049973 4.072478 26 C 3.737738 8.043860 9.864863 4.831551 6.804805 27 C 2.835349 6.651562 8.744737 4.834892 5.564803 28 C 4.874564 8.926803 10.836665 3.508616 7.905930 29 C 4.219617 7.691442 9.824774 3.511104 6.863620 30 C 5.067176 8.769296 10.818404 2.596150 7.931469 31 C 6.471570 9.923997 11.998222 1.157623 9.260208 32 H 3.327837 4.937882 5.917095 10.937141 2.141791 33 H 3.002267 2.717932 4.206462 9.429684 2.157013 34 H 3.964626 3.301471 3.915743 11.013569 2.200144 35 H 2.736640 5.324765 7.090357 9.246023 2.805020 36 H 4.026036 5.483473 6.792479 11.004284 2.764259 37 H 3.218076 6.405815 7.851940 10.085262 3.493644 38 H 3.784050 2.055597 4.157037 9.697099 1.936054 39 H 5.210005 3.597028 4.929341 11.436013 2.718803 40 H 7.577496 5.771745 5.173970 15.033768 4.716348 41 H 7.525433 5.224023 5.630671 13.908282 4.716928 42 H 6.375723 3.225888 2.152639 13.013050 3.915688 43 H 3.356719 7.309253 8.648371 7.730721 5.766030 44 H 7.252697 2.101675 2.149234 12.298729 4.911048 45 H 4.091019 8.444853 10.107135 5.636527 7.095214 46 H 2.457843 5.881196 8.038400 5.657044 4.773992 47 H 5.840955 9.887259 11.734393 3.484614 8.890323 48 H 4.855249 7.832853 10.030375 3.488474 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393057 3.865560 4.488808 17 C 3.540498 3.665212 1.395353 3.578475 4.884586 18 C 3.669231 4.397540 5.873519 4.266989 2.215827 19 C 4.443187 4.373028 2.449141 4.878708 5.823146 20 C 4.715156 4.820693 2.436212 4.643480 6.139193 21 C 4.798979 2.529501 3.432422 6.006819 5.383485 22 C 3.914183 4.486471 6.153450 4.777196 2.434962 23 C 5.054977 5.078530 2.790128 5.177276 6.507904 24 C 4.935172 5.536409 7.009761 5.305165 3.583005 25 C 5.598196 3.471374 4.013390 6.513561 6.174336 26 C 6.157031 6.686702 8.308603 6.563291 4.720352 27 C 5.212393 5.775200 7.007557 5.349938 4.119446 28 C 7.349309 7.819779 9.410529 7.634245 5.969768 29 C 6.575061 7.053780 8.279938 6.615473 5.505196 30 C 7.528947 7.979821 9.398251 7.657091 6.297704 31 C 8.912520 9.315696 10.705811 8.968462 7.718096 32 H 1.095536 2.816881 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176298 2.632276 34 H 2.720491 1.090097 2.898700 4.205175 3.013713 35 H 2.156734 4.157008 3.525812 1.090357 2.726636 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697360 4.015263 1.092078 2.724734 38 H 3.224586 2.440770 2.697634 3.754805 3.745018 39 H 3.719528 3.919076 2.131040 3.554165 4.901275 40 H 5.164354 5.043938 3.425743 5.676769 6.473867 41 H 5.594662 5.741790 3.423487 5.334126 6.994422 42 H 4.941528 2.862908 3.749423 6.235330 5.514707 43 H 4.949763 5.344548 7.149277 5.826937 3.494838 44 H 6.458257 4.454274 4.801487 7.240102 7.034431 45 H 6.335082 6.866070 8.578390 6.859826 4.841214 46 H 4.560337 5.158789 6.150998 4.602053 3.712585 47 H 8.289508 8.732539 10.400813 8.605162 6.867502 48 H 7.044923 7.487013 8.529238 6.954259 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765453 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394136 4.197528 6.839911 4.125295 4.818317 22 C 6.637265 7.242008 1.368108 7.991680 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742085 1.474970 9.246087 9.113559 25 C 4.527227 4.172287 7.361977 5.128004 4.806462 26 C 9.113411 9.103343 2.508847 10.476023 10.470326 27 C 8.079064 7.506714 2.481873 9.378408 8.881026 28 C 10.306391 10.094894 3.779219 11.661060 11.474067 29 C 9.400933 8.676611 3.761310 10.682296 10.038907 30 C 10.435763 9.904999 4.267204 11.755366 11.279613 31 C 11.788897 11.129894 5.705713 13.093351 12.493630 32 H 2.764008 3.827949 4.316423 3.978458 4.790767 33 H 4.121787 4.472360 3.626695 5.449166 5.724479 34 H 2.942638 4.214236 4.642658 4.232650 5.214962 35 H 4.577617 3.786322 4.055876 5.598612 4.952845 36 H 3.417935 2.943277 5.331432 4.193467 3.797786 37 H 4.595750 4.579263 4.296009 5.552192 5.533390 38 H 3.969436 2.874383 4.901444 5.023342 4.187875 39 H 3.352741 1.083720 6.544935 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870269 3.398654 1.083160 42 H 3.323606 4.699949 7.061425 3.988969 5.211803 43 H 7.551036 8.276481 2.211949 8.896382 9.535875 44 H 5.402229 4.693534 8.106449 5.875232 5.211887 45 H 9.239830 9.497024 2.735935 10.604713 10.837896 46 H 7.305293 6.537637 2.666693 8.560525 7.901775 47 H 11.245070 11.129997 4.657203 12.608266 12.507579 48 H 9.738718 8.758982 4.631820 10.965077 10.087360 21 22 23 24 25 21 C 0.000000 22 C 6.811467 0.000000 23 C 4.763805 8.815020 0.000000 24 C 7.894120 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228526 8.128342 0.000000 26 C 8.980154 3.028773 11.066726 1.400548 9.295104 27 C 8.047137 3.765214 9.704324 1.400289 7.931172 28 C 10.048213 4.410190 12.167559 2.421230 10.159218 29 C 9.221511 4.947467 10.938251 2.420434 8.923958 30 C 10.157367 5.207352 12.109938 2.792412 9.990683 31 C 11.415384 6.621859 13.386668 4.230940 11.103764 32 H 4.775926 4.234029 4.824294 5.696455 5.927200 33 H 3.249923 3.800406 6.104906 4.647133 3.886486 34 H 2.646207 4.410918 5.194179 5.927480 4.133393 35 H 6.317088 4.857264 5.723629 4.842774 6.503499 36 H 5.993515 5.800002 4.322657 6.365257 6.457573 37 H 6.880144 4.686021 5.939094 5.334312 7.534541 38 H 3.771883 5.611239 5.075622 5.596455 3.255596 39 H 4.695307 7.212740 3.374476 7.350498 4.263901 40 H 4.572049 8.505818 2.162047 9.972985 5.820628 41 H 5.659532 9.383927 2.139944 9.782485 5.328557 42 H 1.081186 6.830518 4.884025 8.231123 3.149098 43 H 7.528496 1.079716 9.783723 2.942528 8.467955 44 H 3.131976 8.537502 5.763320 8.743888 1.080287 45 H 9.133852 2.734618 11.312912 2.160691 9.671368 46 H 7.397583 4.023470 8.789953 2.144554 7.166083 47 H 10.926287 5.077216 13.163932 3.406426 11.098935 48 H 9.545806 5.889413 11.089643 3.405707 9.021092 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808791 6.143351 8.076545 7.522089 8.388422 33 H 5.755081 4.908996 6.846555 6.150372 7.016366 34 H 6.962574 6.385372 8.189944 7.704148 8.516619 35 H 6.162552 4.636109 7.099712 5.818029 6.952361 36 H 7.643237 6.328629 8.696038 7.561447 8.660590 37 H 6.466063 5.532125 7.557640 6.772076 7.691285 38 H 6.936986 5.226500 7.792180 6.311363 7.520276 39 H 8.741367 6.936235 9.624965 8.014137 9.302228 40 H 11.144699 10.212319 12.378223 11.543041 12.560934 41 H 11.163369 9.420703 12.093965 10.500021 11.792783 42 H 9.247504 8.547083 10.396241 9.777050 10.636760 43 H 2.923158 4.302692 4.254193 5.302101 5.282165 44 H 9.916612 8.402470 10.679105 9.284990 10.390057 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339940 3.341163 0.000000 34 H 9.893811 2.573861 1.783483 0.000000 35 H 8.200741 3.061796 4.238098 4.687729 0.000000 36 H 9.943484 2.509400 4.736687 4.532745 1.778523 37 H 9.003752 2.491901 4.900990 4.835082 1.775137 38 H 8.697803 4.037876 2.548371 3.499530 3.434282 39 H 10.458420 4.277057 4.511720 4.671526 3.439446 40 H 13.925416 4.518389 6.127530 4.698697 6.488546 41 H 12.943034 5.762703 6.580687 6.223672 5.501805 42 H 11.942082 4.683688 3.643024 2.539147 6.703797 43 H 6.625246 5.171892 4.617357 5.172917 5.919774 44 H 11.413947 6.866883 4.775141 5.184957 7.118367 45 H 4.588771 6.832740 5.972517 6.974456 6.619798 46 H 4.605526 5.574614 4.396591 5.879912 3.792302 47 H 2.671225 8.955801 7.747519 9.034599 8.115523 48 H 2.672553 8.056065 6.631174 8.241821 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791468 0.000000 39 H 3.052557 4.605699 2.415215 0.000000 40 H 5.022555 6.229364 5.996735 4.954909 0.000000 41 H 4.444076 6.216196 4.751086 2.506493 4.295010 42 H 6.219079 6.998001 4.581566 5.354587 4.198441 43 H 6.846023 5.664852 6.588516 8.267683 9.343651 44 H 7.141361 8.294918 3.774553 4.628901 6.596028 45 H 7.947488 6.666683 7.464459 9.246995 11.185469 46 H 5.505033 4.936389 4.298983 5.911023 9.446100 47 H 9.679166 8.465156 8.829149 10.685874 13.288423 48 H 7.813038 7.194296 6.398695 7.991232 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138499 0.000000 43 H 10.425420 7.478818 0.000000 44 H 5.536314 4.164860 9.324056 0.000000 45 H 11.601783 9.278661 2.277373 10.372201 0.000000 46 H 8.396523 7.964865 4.766833 7.606812 4.292403 47 H 13.148088 11.227670 4.714406 11.628777 2.464819 48 H 10.444466 10.192800 6.321574 9.266633 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890465 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5964236792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1619 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000171 -0.000002920 -0.000001636 2 9 -0.000000027 -0.000002292 -0.000000961 3 9 0.000000129 0.000001140 -0.000001389 4 8 -0.000000009 0.000001297 0.000000407 5 7 -0.000000639 -0.000001107 0.000002271 6 7 -0.000000227 -0.000000236 -0.000000782 7 7 -0.000000103 0.000000069 0.000002928 8 7 -0.000000053 -0.000001213 0.000004092 9 7 -0.000000059 0.000002435 0.000001590 10 6 0.000000153 -0.000000015 -0.000000228 11 6 0.000000088 -0.000000360 -0.000001678 12 6 0.000000080 -0.000001344 0.000001001 13 6 -0.000000047 0.000000340 -0.000000486 14 6 0.000000176 0.000000963 -0.000002795 15 6 0.000000294 -0.000000952 -0.000001616 16 6 0.000000187 -0.000000759 -0.000001011 17 6 0.000000060 0.000001806 -0.000000446 18 6 -0.000000005 -0.000000975 -0.000000916 19 6 -0.000000186 -0.000000612 -0.000001406 20 6 0.000000208 0.000002106 -0.000000681 21 6 -0.000000193 -0.000001707 0.000002701 22 6 -0.000000029 -0.000002711 -0.000001008 23 6 0.000000161 0.000000915 -0.000000937 24 6 0.000000105 -0.000000310 -0.000000280 25 6 -0.000000365 0.000000140 0.000004247 26 6 0.000000032 -0.000000984 -0.000000426 27 6 0.000000074 0.000001245 0.000000075 28 6 -0.000000201 -0.000000370 0.000000158 29 6 0.000000073 0.000001906 0.000000748 30 6 0.000000030 0.000001154 0.000000573 31 6 0.000000078 0.000002139 0.000001088 32 1 0.000000065 -0.000001321 -0.000002204 33 1 -0.000000107 -0.000001260 0.000001439 34 1 -0.000000211 -0.000002426 0.000000520 35 1 0.000000234 0.000001891 -0.000002251 36 1 0.000000276 0.000001401 -0.000002995 37 1 0.000000280 0.000000667 -0.000003890 38 1 -0.000000021 0.000001464 0.000001506 39 1 0.000000140 0.000002720 0.000000006 40 1 0.000000067 -0.000001531 -0.000001541 41 1 0.000000197 0.000003236 -0.000000533 42 1 -0.000000284 -0.000002873 0.000002091 43 1 -0.000000044 -0.000003514 -0.000000992 44 1 -0.000000284 0.000000989 0.000004970 45 1 -0.000000044 -0.000002225 -0.000000730 46 1 0.000000076 0.000001792 0.000000209 47 1 -0.000000025 -0.000000921 0.000000127 48 1 0.000000071 0.000003124 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000070 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -4.77D-11 DEPred=-1.90D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.96462275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.872243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575282 2.611110 2 9 0 -3.549016 -0.892827 1.752685 3 9 0 -6.948405 -0.977038 -1.461327 4 8 0 -0.786725 0.285430 -1.240533 5 7 0 -2.176576 2.001763 0.771954 6 7 0 1.562167 -1.048760 0.241944 7 7 0 -1.970193 2.735663 -0.340504 8 7 0 -3.793246 3.475018 0.761705 9 7 0 8.674543 0.822539 -1.718247 10 6 0 -1.503634 -0.190088 -0.129149 11 6 0 -0.871357 -1.552360 0.278026 12 6 0 -1.367118 0.826949 1.029338 13 6 0 -2.977649 -0.400926 -0.488535 14 6 0 -0.777681 -2.496307 -0.923306 15 6 0 0.491060 -1.368092 0.895005 16 6 0 -3.933644 -0.747350 0.463658 17 6 0 -3.427258 -0.257164 -1.801621 18 6 0 2.658344 -0.942788 1.073575 19 6 0 -5.271763 -0.946251 0.173248 20 6 0 -4.761808 -0.448906 -2.146727 21 6 0 -3.273807 2.445884 1.406121 22 6 0 2.401164 -1.189165 2.394513 23 6 0 -5.660470 -0.789928 -1.148810 24 6 0 3.961480 -0.574991 0.488682 25 6 0 -2.963031 3.608056 -0.300682 26 6 0 5.147294 -0.667902 1.228104 27 6 0 4.015777 -0.122127 -0.835242 28 6 0 6.361367 -0.307427 0.665611 29 6 0 5.226186 0.239270 -1.407630 30 6 0 6.402986 0.149089 -0.656885 31 6 0 7.661389 0.522232 -1.245569 32 1 0 -1.530175 -1.985194 1.038822 33 1 0 -0.318857 1.128056 1.100283 34 1 0 -1.690833 0.404717 1.980779 35 1 0 -0.106673 -2.071760 -1.670559 36 1 0 -1.762968 -2.646167 -1.370744 37 1 0 -0.385886 -3.465410 -0.607125 38 1 0 -1.007181 1.226948 -1.351378 39 1 0 -2.700791 0.003006 -2.562546 40 1 0 -5.980663 -1.210165 0.947693 41 1 0 -5.109338 -0.338289 -3.166640 42 1 0 -3.641007 1.995459 2.317847 43 1 0 3.078622 -1.157041 3.234636 44 1 0 -3.084644 4.365038 -1.061740 45 1 0 5.127625 -1.037423 2.247901 46 1 0 3.095203 -0.057293 -1.403582 47 1 0 7.278740 -0.382210 1.238583 48 1 0 5.267627 0.592331 -2.431965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969739 3.350235 6.052367 2.987907 0.000000 6 N 2.561670 5.332057 8.679637 3.081411 4.854359 7 N 5.886813 4.476613 6.310545 2.866059 1.348616 8 N 7.035491 4.485505 5.892172 4.818879 2.187283 9 N 9.349406 12.822060 15.728350 9.488535 11.195466 10 C 3.804282 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127213 6.347193 2.385509 3.818292 12 C 3.566916 2.870808 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172813 6.377733 2.799781 5.006341 15 C 1.746748 4.157367 7.813505 2.987874 4.299691 16 C 5.211778 1.353032 3.584286 3.724781 3.277187 17 C 6.212558 3.612753 3.610055 2.753478 3.645579 18 C 2.536694 6.244598 9.935619 4.328062 5.669022 19 C 6.519915 2.337805 2.341775 4.861211 4.316181 20 C 7.362222 4.107718 2.351574 4.142671 4.605204 21 C 5.809637 3.367913 5.782847 4.225863 1.342880 22 C 1.716806 5.992028 10.115678 5.054763 5.811233 23 C 7.466648 3.589917 1.338452 4.991813 4.860082 24 C 3.983416 7.622746 11.090075 5.126008 6.663004 25 C 7.005421 4.981731 6.184932 4.081601 2.085482 26 C 4.705203 8.715021 12.394940 6.497354 7.808602 27 C 4.970297 8.032275 11.015269 4.836776 6.740863 28 C 6.079881 9.986997 13.495269 7.421596 8.845345 29 C 6.288640 9.395392 12.235316 6.015410 7.915671 30 C 6.759824 10.292422 13.422926 7.214651 8.892855 31 C 8.194243 11.690384 14.688105 8.451434 10.151106 32 H 2.793711 2.403869 6.051805 3.302107 4.047825 33 H 3.273676 3.865684 7.412433 2.531469 2.079010 34 H 3.199758 2.277825 6.434236 3.347908 2.061010 35 H 4.393193 4.995819 6.931919 2.490731 5.181116 36 H 4.824826 4.002497 5.448207 3.092615 5.134733 37 H 3.899064 4.710868 7.070241 3.825007 5.915945 38 H 5.158966 4.537574 6.337806 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922846 40 H 6.935428 2.581013 2.606578 5.831134 4.981812 41 H 8.315988 5.190556 2.588100 4.773247 5.439619 42 H 5.661330 2.944498 5.835819 4.871673 2.129409 43 H 2.453881 6.796438 11.073650 6.086770 6.607568 44 H 7.963898 5.981786 6.605005 4.685680 3.126034 45 H 4.432968 8.691964 12.632993 6.992757 8.047759 46 H 4.894652 7.403092 10.085798 3.900437 6.063359 47 H 6.784592 10.851973 14.493274 8.464248 9.762381 48 H 7.113974 9.871686 12.354615 6.178097 8.226042 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902690 12.985822 0.000000 10 C 3.205333 2.970248 4.412363 10.351132 0.000000 11 C 2.485347 4.469582 5.834887 10.037402 1.556069 12 C 3.566368 2.425563 3.601388 10.410773 1.547609 13 C 4.643621 3.297737 4.153461 11.780605 1.531774 14 C 2.987990 5.397708 6.898522 10.049438 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508533 4.078381 4.235201 12.891534 2.562598 17 C 5.449508 3.635233 4.542441 12.150157 2.549900 18 C 1.380016 6.078979 7.825426 6.863330 4.397177 19 C 6.835043 4.972001 4.698926 14.184704 3.855129 20 C 6.786622 4.604024 4.979385 13.503174 3.841003 21 C 6.079020 2.198654 1.320684 12.456324 3.526885 22 C 2.314560 6.480229 7.924102 7.766404 4.755468 23 C 7.359869 5.167330 5.032530 14.436652 4.321898 24 C 2.458056 6.843444 8.752878 5.388561 5.513378 25 C 6.515964 1.322263 1.354851 12.049968 4.072488 26 C 3.737741 8.043844 9.864816 4.831551 6.804800 27 C 2.835346 6.651585 8.744744 4.834893 5.564808 28 C 4.874566 8.926789 10.836618 3.508616 7.905926 29 C 4.219615 7.691463 9.824776 3.511104 6.863624 30 C 5.067176 8.769299 10.818380 2.596150 7.931469 31 C 6.471570 9.924001 11.998198 1.157623 9.260208 32 H 3.327837 4.937880 5.917111 10.937141 2.141791 33 H 3.002253 2.717937 4.206453 9.429671 2.157013 34 H 3.964612 3.301471 3.915742 11.013555 2.200144 35 H 2.736644 5.324761 7.090379 9.246026 2.805020 36 H 4.026039 5.483470 6.792516 11.004286 2.764260 37 H 3.218078 6.405812 7.851964 10.085260 3.493645 38 H 3.784054 2.055598 4.157054 9.697109 1.936053 39 H 5.210008 3.597035 4.929398 11.436027 2.718803 40 H 7.577494 5.771732 5.174005 15.033769 4.716348 41 H 7.525436 5.224026 5.630746 13.908297 4.716928 42 H 6.375709 3.225888 2.152638 13.013016 3.915708 43 H 3.356720 7.309262 8.648348 7.730725 5.766032 44 H 7.252699 2.101676 2.149233 12.298731 4.911058 45 H 4.091025 8.444824 10.107069 5.636525 7.095206 46 H 2.457837 5.881239 8.038434 5.657045 4.774004 47 H 5.840958 9.887236 11.734330 3.484613 8.890315 48 H 4.855245 7.832888 10.030396 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865569 4.488807 17 C 3.540494 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397530 5.873519 4.266992 2.215828 19 C 4.443188 4.373028 2.449141 4.878716 5.823144 20 C 4.715151 4.820697 2.436212 4.643477 6.139191 21 C 4.798992 2.529501 3.432456 6.006840 5.383481 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536398 7.009762 5.305168 3.583005 25 C 5.598205 3.471375 4.013407 6.513575 6.174339 26 C 6.157035 6.686678 8.308600 6.563304 4.720354 27 C 5.212390 5.775203 7.007564 5.349928 4.119444 28 C 7.349311 7.819756 9.410527 7.634256 5.969769 29 C 6.575059 7.053781 8.279945 6.615464 5.505194 30 C 7.528947 7.979810 9.398254 7.657093 6.297704 31 C 8.912520 9.315685 10.705814 8.968463 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454172 4.176294 2.632272 34 H 2.720488 1.090097 2.898700 4.205174 3.013704 35 H 2.156734 4.157004 3.525816 1.090357 2.726638 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724733 38 H 3.224586 2.440771 2.697632 3.754802 3.745023 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676779 6.473864 41 H 5.594656 5.741795 3.423487 5.334120 6.994420 42 H 4.941544 2.862908 3.749465 6.235357 5.514701 43 H 4.949763 5.344545 7.149275 5.826936 3.494838 44 H 6.458266 4.454275 4.801502 7.240116 7.034435 45 H 6.335089 6.866037 8.578385 6.859849 4.841220 46 H 4.560331 5.158807 6.151010 4.602030 3.712581 47 H 8.289511 8.732509 10.400808 8.605178 6.867504 48 H 7.044918 7.487023 8.529248 6.954242 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383641 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394166 4.197574 6.839890 4.125334 4.818370 22 C 6.637259 7.242008 1.368108 7.991673 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742089 1.474970 9.246085 9.113563 25 C 4.527236 4.172320 7.361971 5.128017 4.806498 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079068 7.506724 2.481873 9.378413 8.881035 28 C 10.306385 10.094897 3.779219 11.661056 11.474070 29 C 9.400937 8.676622 3.761310 10.682301 10.038918 30 C 10.435763 9.905007 4.267204 11.755367 11.279622 31 C 11.788896 11.129903 5.705714 13.093353 12.493639 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472364 3.626684 5.449166 5.724482 34 H 2.942637 4.214238 4.642643 4.232651 5.214965 35 H 4.577625 3.786321 4.055881 5.598620 4.952845 36 H 3.417949 2.943273 5.331435 4.193479 3.797782 37 H 4.595760 4.579258 4.296011 5.552201 5.533386 38 H 3.969432 2.874384 4.901451 5.023339 4.187875 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323651 4.700002 7.061398 3.989026 5.211866 43 H 7.551029 8.276481 2.211950 8.896373 9.535873 44 H 5.402235 4.693565 8.106448 5.875242 5.211922 45 H 9.239819 9.497024 2.735936 10.604705 10.837896 46 H 7.305303 6.537651 2.666694 8.560535 7.901788 47 H 11.245061 11.129999 4.657203 12.608260 12.507581 48 H 9.738725 8.758996 4.631821 10.965086 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763855 8.815015 0.000000 24 C 7.894096 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228553 8.128334 0.000000 26 C 8.980106 3.028771 11.066725 1.400548 9.295073 27 C 8.047138 3.765218 9.704332 1.400289 7.931191 28 C 10.048166 4.410189 12.167560 2.421230 10.159189 29 C 9.221508 4.947471 10.938259 2.420435 8.923974 30 C 10.157341 5.207354 12.109943 2.792413 9.990676 31 C 11.415358 6.621861 13.386675 4.230940 11.103757 32 H 4.775942 4.234027 4.824287 5.696455 5.927208 33 H 3.249913 3.800403 6.104909 4.647118 3.886484 34 H 2.646205 4.410905 5.194181 5.927463 4.133392 35 H 6.317105 4.857266 5.723634 4.842779 6.503511 36 H 5.993547 5.800001 4.322662 6.365260 6.457592 37 H 6.880163 4.686019 5.939096 5.334314 7.534554 38 H 3.771897 5.611250 5.075621 5.596462 3.255609 39 H 4.695351 7.212742 3.374477 7.350505 4.263940 40 H 4.572081 8.505808 2.162048 9.972981 5.820636 41 H 5.659588 9.383925 2.139944 9.782491 5.328601 42 H 1.081186 6.830486 4.884089 8.231091 3.149098 43 H 7.528472 1.079716 9.783716 2.942529 8.467951 44 H 3.131976 8.537502 5.763344 8.743886 1.080287 45 H 9.133788 2.734613 11.312909 2.160692 9.671322 46 H 7.397608 4.023475 8.789964 2.144554 7.166126 47 H 10.926227 5.077214 13.163930 3.406425 11.098894 48 H 9.545819 5.889417 11.089655 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755052 4.908999 6.846528 6.150371 7.016352 34 H 6.962544 6.385370 8.189917 7.704144 8.516603 35 H 6.162567 4.636100 7.099726 5.818022 6.952364 36 H 7.643250 6.328621 8.696049 7.561440 8.660592 37 H 6.466081 5.532108 7.557654 6.772061 7.691285 38 H 6.936984 5.226520 7.792179 6.311381 7.520284 39 H 8.741372 6.936247 9.624971 8.014151 9.302239 40 H 11.144691 10.212322 12.378216 11.543045 12.560932 41 H 11.163374 9.420715 12.093972 10.500035 11.792795 42 H 9.247447 8.547075 10.396184 9.777039 10.636725 43 H 2.923154 4.302698 4.254192 5.302108 5.282169 44 H 9.916586 8.402495 10.679082 9.285014 10.390055 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339926 3.341167 0.000000 34 H 9.893795 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687725 0.000000 36 H 9.943487 2.509400 4.736686 4.532748 1.778523 37 H 9.003751 2.491902 4.900986 4.835081 1.775137 38 H 8.697811 4.037876 2.548374 3.499531 3.434278 39 H 10.458432 4.277047 4.511725 4.671529 3.439439 40 H 13.925415 4.518387 6.127529 4.698697 6.488556 41 H 12.943047 5.762692 6.580691 6.223676 5.501803 42 H 11.942047 4.683708 3.643011 2.539144 6.703818 43 H 6.625250 5.171890 4.617358 5.172905 5.919776 44 H 11.413946 6.866890 4.775141 5.184956 7.118380 45 H 4.588771 6.832747 5.972478 6.974417 6.619823 46 H 4.605526 5.574609 4.396612 5.879923 3.792277 47 H 2.671226 8.955805 7.747485 9.034565 8.115541 48 H 2.672554 8.056061 6.631183 8.241825 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791466 0.000000 39 H 3.052543 4.605688 2.415218 0.000000 40 H 5.022570 6.229376 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219119 6.998026 4.581579 5.354635 4.198493 43 H 6.846022 5.664848 6.588529 8.267686 9.343639 44 H 7.141380 8.294931 3.774566 4.628940 6.596032 45 H 7.947510 6.666716 7.464451 9.246999 11.185457 46 H 5.505013 4.936354 4.299017 5.911039 9.446108 47 H 9.679183 8.465179 8.829144 10.685879 13.288413 48 H 7.813023 7.194270 6.398721 7.991248 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138565 0.000000 43 H 10.425419 7.478781 0.000000 44 H 5.536359 4.164860 9.324057 0.000000 45 H 11.601786 9.278587 2.277360 10.372158 0.000000 46 H 8.396536 7.964882 4.766842 7.606863 4.292403 47 H 13.148095 11.227600 4.714402 11.628739 2.464817 48 H 10.444482 10.192804 6.321583 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954053825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2244 2044. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000065 -0.000002959 -0.000001699 2 9 -0.000000033 -0.000002281 -0.000001181 3 9 0.000000148 0.000001168 -0.000001364 4 8 0.000000087 0.000001388 0.000000328 5 7 0.000000065 -0.000001262 0.000002236 6 7 0.000000221 -0.000000167 -0.000001038 7 7 -0.000000149 0.000000280 0.000003242 8 7 -0.000000360 -0.000001010 0.000003707 9 7 0.000000024 0.000002640 0.000001525 10 6 -0.000000065 0.000000060 -0.000000027 11 6 0.000000080 -0.000000407 -0.000001680 12 6 -0.000000171 -0.000001272 0.000001041 13 6 0.000000087 0.000000351 -0.000000582 14 6 0.000000214 0.000000950 -0.000002780 15 6 0.000000009 -0.000001059 -0.000001247 16 6 -0.000000120 -0.000000840 -0.000000786 17 6 0.000000130 0.000001780 -0.000000388 18 6 -0.000000116 -0.000001101 -0.000000804 19 6 0.000000176 -0.000000589 -0.000001183 20 6 0.000000062 0.000002088 -0.000000629 21 6 -0.000000241 -0.000001882 0.000002670 22 6 -0.000000006 -0.000002569 -0.000001141 23 6 0.000000129 0.000000896 -0.000001150 24 6 -0.000000059 -0.000000286 -0.000000334 25 6 -0.000000399 0.000000077 0.000004209 26 6 0.000000063 -0.000001083 -0.000000344 27 6 0.000000034 0.000001252 0.000000146 28 6 -0.000000008 -0.000000331 0.000000138 29 6 0.000000036 0.000001948 0.000000709 30 6 0.000000033 0.000001251 0.000000629 31 6 -0.000000008 0.000001788 0.000001174 32 1 0.000000075 -0.000001295 -0.000002228 33 1 -0.000000152 -0.000001335 0.000001377 34 1 -0.000000131 -0.000002392 0.000000473 35 1 0.000000249 0.000001901 -0.000002268 36 1 0.000000242 0.000001431 -0.000003004 37 1 0.000000260 0.000000645 -0.000003856 38 1 -0.000000050 0.000001476 0.000001459 39 1 0.000000149 0.000002744 -0.000000023 40 1 0.000000022 -0.000001526 -0.000001595 41 1 0.000000183 0.000003251 -0.000000554 42 1 -0.000000313 -0.000002938 0.000002292 43 1 -0.000000106 -0.000003496 -0.000001048 44 1 -0.000000250 0.000000939 0.000004975 45 1 -0.000000067 -0.000002253 -0.000000779 46 1 0.000000086 0.000001806 0.000000231 47 1 -0.000000064 -0.000000926 0.000000074 48 1 0.000000071 0.000003151 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001450 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 0.000000043 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= 7.64D-11 DEPred=-2.87D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.95457620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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3.13371 D84 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00001 0.00001 -2.95247 D90 0.18954 0.00000 0.00000 0.00001 0.00001 0.18955 D91 0.19919 0.00000 0.00000 0.00001 0.00001 0.19920 D92 -2.94197 0.00000 0.00000 0.00001 0.00001 -2.94196 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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=-4.397312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742427 -1.575277 2.611115 2 9 0 -3.549015 -0.892829 1.752686 3 9 0 -6.948402 -0.977034 -1.461328 4 8 0 -0.786722 0.285431 -1.240528 5 7 0 -2.176578 2.001764 0.771955 6 7 0 1.562168 -1.048761 0.241946 7 7 0 -1.970192 2.735665 -0.340503 8 7 0 -3.793261 3.475005 0.761688 9 7 0 8.674542 0.822539 -1.718251 10 6 0 -1.503633 -0.190087 -0.129145 11 6 0 -0.871356 -1.552358 0.278031 12 6 0 -1.367119 0.826952 1.029341 13 6 0 -2.977647 -0.400924 -0.488533 14 6 0 -0.777681 -2.496306 -0.923299 15 6 0 0.491061 -1.368090 0.895010 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427255 -0.257160 -1.801619 18 6 0 2.658346 -0.942788 1.073576 19 6 0 -5.271761 -0.946250 0.173247 20 6 0 -4.761805 -0.448901 -2.146727 21 6 0 -3.273819 2.445876 1.406111 22 6 0 2.401167 -1.189161 2.394515 23 6 0 -5.660468 -0.789924 -1.148811 24 6 0 3.961481 -0.574992 0.488682 25 6 0 -2.963037 3.608048 -0.300691 26 6 0 5.147298 -0.667917 1.228098 27 6 0 4.015776 -0.122117 -0.835239 28 6 0 6.361370 -0.307441 0.665605 29 6 0 5.226184 0.239281 -1.407627 30 6 0 6.402987 0.149087 -0.656887 31 6 0 7.661389 0.522230 -1.245572 32 1 0 -1.530174 -1.985191 1.038828 33 1 0 -0.318858 1.128059 1.100288 34 1 0 -1.690835 0.404720 1.980782 35 1 0 -0.106672 -2.071762 -1.670553 36 1 0 -1.762968 -2.646166 -1.370738 37 1 0 -0.385888 -3.465410 -0.607117 38 1 0 -1.007178 1.226949 -1.351374 39 1 0 -2.700787 0.003012 -2.562543 40 1 0 -5.980663 -1.210166 0.947691 41 1 0 -5.109334 -0.338281 -3.166639 42 1 0 -3.641023 1.995450 2.317835 43 1 0 3.078626 -1.157034 3.234637 44 1 0 -3.084649 4.365028 -1.061751 45 1 0 5.127630 -1.037448 2.247892 46 1 0 3.095200 -0.057273 -1.403575 47 1 0 7.278746 -0.382234 1.238572 48 1 0 5.267624 0.592351 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723046 4.678975 0.000000 4 O 4.542651 4.240034 6.293558 0.000000 5 N 4.969740 3.350237 6.052363 2.987906 0.000000 6 N 2.561670 5.332058 8.679637 3.081409 4.854362 7 N 5.886812 4.476616 6.310544 2.866058 1.348617 8 N 7.035495 4.485499 5.892144 4.818872 2.187284 9 N 9.349406 12.822061 15.728346 9.488531 11.195468 10 C 3.804282 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127210 6.347194 2.385509 3.818291 12 C 3.566916 2.870809 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829037 14 C 3.956148 4.172808 6.377732 2.799782 5.006339 15 C 1.746748 4.157366 7.813506 2.987873 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645574 18 C 2.536693 6.244599 9.935619 4.328059 5.669025 19 C 6.519918 2.337805 2.341775 4.861211 4.316179 20 C 7.362224 4.107718 2.351574 4.142671 4.605199 21 C 5.809641 3.367907 5.782827 4.225857 1.342880 22 C 1.716806 5.992030 10.115680 5.054760 5.811235 23 C 7.466651 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622747 11.090074 5.126005 6.663008 25 C 7.005422 4.981729 6.184917 4.081596 2.085482 26 C 4.705203 8.715024 12.394940 6.497352 7.808612 27 C 4.970296 8.032274 11.015266 4.836770 6.740860 28 C 6.079880 9.987000 13.495268 7.421595 8.845354 29 C 6.288640 9.395391 12.235312 6.015405 7.915668 30 C 6.759823 10.292423 13.422923 7.214648 8.892858 31 C 8.194242 11.690385 14.688102 8.451431 10.151109 32 H 2.793712 2.403865 6.051807 3.302107 4.047823 33 H 3.273675 3.865685 7.412432 2.531469 2.079010 34 H 3.199761 2.277826 6.434235 3.347908 2.061010 35 H 4.393192 4.995815 6.931917 2.490733 5.181116 36 H 4.824827 4.002490 5.448205 3.092616 5.134730 37 H 3.899066 4.710861 7.070240 3.825008 5.915944 38 H 5.158964 4.537575 6.337806 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343316 3.922841 40 H 6.935432 2.581013 2.606577 5.831134 4.981811 41 H 8.315991 5.190557 2.588100 4.773248 5.439613 42 H 5.661337 2.944489 5.835794 4.871667 2.129410 43 H 2.453882 6.796441 11.073653 6.086766 6.607569 44 H 7.963898 5.981785 6.604988 4.685674 3.126034 45 H 4.432968 8.691969 12.632994 6.992757 8.047773 46 H 4.894651 7.403089 10.085794 3.900430 6.063349 47 H 6.784592 10.851978 14.493274 8.464248 9.762393 48 H 7.113973 9.871683 12.354610 6.178092 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611176 10.902688 12.985830 0.000000 10 C 3.205334 2.970248 4.412355 10.351131 0.000000 11 C 2.485347 4.469582 5.834881 10.037402 1.556069 12 C 3.566372 2.425563 3.601387 10.410775 1.547609 13 C 4.643621 3.297737 4.153445 11.780602 1.531774 14 C 2.987989 5.397708 6.898512 10.049438 2.544865 15 C 1.294501 4.942171 6.467516 8.865515 2.532862 16 C 5.508533 4.078383 4.235187 12.891532 2.562597 17 C 5.449508 3.635230 4.542418 12.150152 2.549900 18 C 1.380016 6.078980 7.825433 6.863330 4.397177 19 C 6.835043 4.972001 4.698907 14.184701 3.855128 20 C 6.786621 4.604021 4.979357 13.503169 3.841003 21 C 6.079024 2.198654 1.320684 12.456331 3.526878 22 C 2.314560 6.480228 7.924110 7.766403 4.755468 23 C 7.359869 5.167328 5.032504 14.436648 4.321898 24 C 2.458056 6.843445 8.752887 5.388561 5.513378 25 C 6.515965 1.322263 1.354851 12.049970 4.072483 26 C 3.737740 8.043851 9.864834 4.831551 6.804801 27 C 2.835347 6.651578 8.744743 4.834892 5.564806 28 C 4.874565 8.926795 10.836635 3.508616 7.905927 29 C 4.219616 7.691457 9.824776 3.511104 6.863622 30 C 5.067176 8.769299 10.818390 2.596150 7.931468 31 C 6.471570 9.924000 11.998207 1.157623 9.260207 32 H 3.327837 4.937879 5.917103 10.937141 2.141790 33 H 3.002258 2.717936 4.206457 9.429674 2.157013 34 H 3.964617 3.301471 3.915742 11.013558 2.200144 35 H 2.736642 5.324762 7.090371 9.246025 2.805020 36 H 4.026038 5.483469 6.792501 11.004285 2.764260 37 H 3.218078 6.405812 7.851954 10.085262 3.493645 38 H 3.784054 2.055597 4.157048 9.697105 1.936054 39 H 5.210007 3.597030 4.929376 11.436021 2.718803 40 H 7.577494 5.771733 5.173988 15.033767 4.716347 41 H 7.525435 5.224022 5.630715 13.908291 4.716928 42 H 6.375714 3.225888 2.152638 13.013026 3.915702 43 H 3.356719 7.309260 8.648358 7.730724 5.766031 44 H 7.252699 2.101676 2.149233 12.298732 4.911053 45 H 4.091023 8.444835 10.107093 5.636526 7.095208 46 H 2.457840 5.881225 8.038423 5.657044 4.774000 47 H 5.840957 9.887245 11.734353 3.484614 8.890317 48 H 4.855247 7.832877 10.030390 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488807 17 C 3.540495 3.665215 1.395353 3.578473 4.884586 18 C 3.669231 4.397534 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878713 5.823144 20 C 4.715153 4.820695 2.436212 4.643478 6.139192 21 C 4.798986 2.529501 3.432443 6.006831 5.383482 22 C 3.914182 4.486468 6.153449 4.777196 2.434962 23 C 5.054976 5.078531 2.790128 5.177277 6.507902 24 C 4.935173 5.536401 7.009761 5.305167 3.583005 25 C 5.598200 3.471374 4.013397 6.513568 6.174338 26 C 6.157033 6.686686 8.308601 6.563300 4.720353 27 C 5.212391 5.775202 7.007561 5.349931 4.119445 28 C 7.349310 7.819763 9.410527 7.634252 5.969768 29 C 6.575059 7.053781 8.279943 6.615467 5.505195 30 C 7.528947 7.979813 9.398253 7.657093 6.297704 31 C 8.912520 9.315688 10.705812 8.968463 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176296 2.632274 34 H 2.720489 1.090097 2.898700 4.205174 3.013707 35 H 2.156734 4.157005 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697359 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697632 3.754804 3.745022 39 H 3.719524 3.919079 2.131040 3.554159 4.901274 40 H 5.164355 5.043937 3.425743 5.676775 6.473865 41 H 5.594658 5.741794 3.423487 5.334123 6.994421 42 H 4.941538 2.862908 3.749450 6.235347 5.514703 43 H 4.949763 5.344546 7.149276 5.826936 3.494838 44 H 6.458261 4.454275 4.801492 7.240109 7.034434 45 H 6.335086 6.866048 8.578386 6.859841 4.841218 46 H 4.560333 5.158801 6.151006 4.602038 3.712583 47 H 8.289510 8.732519 10.400809 8.605173 6.867504 48 H 7.044920 7.487019 8.529244 6.954248 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394153 4.197556 6.839898 4.125318 4.818350 22 C 6.637261 7.242008 1.368108 7.991675 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897045 7.742088 1.474970 9.246085 9.113561 25 C 4.527229 4.172304 7.361975 5.128008 4.806480 26 C 9.113406 9.103344 2.508847 10.476019 10.470327 27 C 8.079066 7.506720 2.481873 9.378411 8.881032 28 C 10.306386 10.094895 3.779219 11.661057 11.474069 29 C 9.400935 8.676618 3.761310 10.682299 10.038914 30 C 10.435762 9.905004 4.267204 11.755366 11.279618 31 C 11.788896 11.129900 5.705714 13.093351 12.493636 32 H 2.764007 3.827944 4.316423 3.978455 4.790761 33 H 4.121786 4.472362 3.626688 5.449166 5.724481 34 H 2.942637 4.214238 4.642648 4.232651 5.214965 35 H 4.577623 3.786322 4.055878 5.598618 4.952846 36 H 3.417944 2.943274 5.331434 4.193475 3.797783 37 H 4.595756 4.579260 4.296011 5.552197 5.533387 38 H 3.969433 2.874382 4.901450 5.023339 4.187874 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323635 4.699984 7.061407 3.989005 5.211843 43 H 7.551032 8.276481 2.211949 8.896376 9.535874 44 H 5.402228 4.693549 8.106450 5.875232 5.211903 45 H 9.239822 9.497024 2.735936 10.604707 10.837896 46 H 7.305299 6.537646 2.666694 8.560531 7.901783 47 H 11.245064 11.129998 4.657203 12.608261 12.507580 48 H 9.738722 8.758991 4.631821 10.965082 10.087369 21 22 23 24 25 21 C 0.000000 22 C 6.811454 0.000000 23 C 4.763835 8.815016 0.000000 24 C 7.894104 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228538 8.128339 0.000000 26 C 8.980123 3.028772 11.066725 1.400548 9.295086 27 C 8.047138 3.765217 9.704329 1.400289 7.931186 28 C 10.048183 4.410189 12.167559 2.421230 10.159201 29 C 9.221509 4.947470 10.938256 2.420434 8.923970 30 C 10.157350 5.207353 12.109941 2.792413 9.990680 31 C 11.415367 6.621860 13.386672 4.230940 11.103761 32 H 4.775935 4.234028 4.824289 5.696455 5.927203 33 H 3.249917 3.800405 6.104908 4.647123 3.886486 34 H 2.646206 4.410909 5.194181 5.927468 4.133393 35 H 6.317098 4.857265 5.723632 4.842776 6.503506 36 H 5.993534 5.800002 4.322660 6.365259 6.457582 37 H 6.880155 4.686020 5.939095 5.334314 7.534548 38 H 3.771892 5.611247 5.075620 5.596461 3.255603 39 H 4.695334 7.212742 3.374477 7.350502 4.263923 40 H 4.572067 8.505811 2.162048 9.972981 5.820628 41 H 5.659567 9.383926 2.139944 9.782489 5.328580 42 H 1.081186 6.830498 4.884066 8.231102 3.149098 43 H 7.528481 1.079716 9.783718 2.942529 8.467954 44 H 3.131976 8.537504 5.763328 8.743889 1.080287 45 H 9.133810 2.734614 11.312909 2.160692 9.671340 46 H 7.397600 4.023474 8.789960 2.144554 7.166112 47 H 10.926248 5.077214 13.163930 3.406425 11.098910 48 H 9.545815 5.889415 11.089650 3.405707 9.021115 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755062 4.908998 6.846537 6.150371 7.016356 34 H 6.962554 6.385370 8.189926 7.704145 8.516607 35 H 6.162561 4.636102 7.099721 5.818024 6.952363 36 H 7.643245 6.328623 8.696045 7.561442 8.660591 37 H 6.466076 5.532115 7.557651 6.772068 7.691286 38 H 6.936986 5.226514 7.792180 6.311375 7.520282 39 H 8.741370 6.936243 9.624969 8.014146 9.302235 40 H 11.144693 10.212320 12.378217 11.543043 12.560932 41 H 11.163372 9.420711 12.093970 10.500030 11.792791 42 H 9.247467 8.547078 10.396204 9.777043 10.636736 43 H 2.923155 4.302696 4.254191 5.302105 5.282167 44 H 9.916597 8.402489 10.679092 9.285008 10.390058 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339930 3.341166 0.000000 34 H 9.893799 2.573861 1.783483 0.000000 35 H 8.200742 3.061796 4.238093 4.687727 0.000000 36 H 9.943486 2.509400 4.736686 4.532747 1.778523 37 H 9.003753 2.491902 4.900988 4.835081 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434280 39 H 10.458427 4.277051 4.511723 4.671528 3.439443 40 H 13.925415 4.518387 6.127529 4.698697 6.488552 41 H 12.943042 5.762696 6.580689 6.223675 5.501805 42 H 11.942059 4.683700 3.643016 2.539146 6.703811 43 H 6.625248 5.171891 4.617358 5.172909 5.919775 44 H 11.413948 6.866885 4.775142 5.184956 7.118374 45 H 4.588771 6.832745 5.972492 6.974430 6.619813 46 H 4.605526 5.574611 4.396605 5.879919 3.792285 47 H 2.671226 8.955804 7.747496 9.034575 8.115535 48 H 2.672553 8.056062 6.631179 8.241823 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791467 0.000000 39 H 3.052548 4.605692 2.415216 0.000000 40 H 5.022565 6.229370 5.996731 4.954909 0.000000 41 H 4.444070 6.216191 4.751086 2.506493 4.295010 42 H 6.219104 6.998017 4.581575 5.354618 4.198474 43 H 6.846022 5.664850 6.588525 8.267685 9.343643 44 H 7.141369 8.294924 3.774560 4.628921 6.596025 45 H 7.947503 6.666705 7.464455 9.246998 11.185461 46 H 5.505020 4.936367 4.299006 5.911033 9.446105 47 H 9.679177 8.465173 8.829146 10.685877 13.288416 48 H 7.813028 7.194280 6.398712 7.991242 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138542 0.000000 43 H 10.425420 7.478794 0.000000 44 H 5.536336 4.164859 9.324059 0.000000 45 H 11.601785 9.278612 2.277364 10.372175 0.000000 46 H 8.396531 7.964877 4.766839 7.606847 4.292403 47 H 13.148092 11.227624 4.714403 11.628755 2.464818 48 H 10.444476 10.192803 6.321580 9.266662 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959605886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3160 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000002937 -0.000001628 2 9 -0.000000047 -0.000002268 -0.000001055 3 9 0.000000126 0.000001148 -0.000001377 4 8 0.000000025 0.000001318 0.000000424 5 7 -0.000000338 -0.000000952 0.000002322 6 7 -0.000000046 -0.000000173 -0.000000979 7 7 -0.000000278 0.000000100 0.000003026 8 7 -0.000000184 -0.000001137 0.000004018 9 7 0.000000033 0.000002512 0.000001547 10 6 0.000000051 0.000000009 -0.000000210 11 6 0.000000092 -0.000000412 -0.000001719 12 6 -0.000000098 -0.000001298 0.000000981 13 6 0.000000015 0.000000319 -0.000000480 14 6 0.000000215 0.000000983 -0.000002770 15 6 0.000000085 -0.000001023 -0.000001480 16 6 0.000000100 -0.000000825 -0.000000994 17 6 0.000000093 0.000001801 -0.000000362 18 6 0.000000015 -0.000001021 -0.000000816 19 6 -0.000000030 -0.000000592 -0.000001290 20 6 0.000000187 0.000002102 -0.000000657 21 6 -0.000000247 -0.000001889 0.000002786 22 6 -0.000000065 -0.000002650 -0.000001058 23 6 0.000000117 0.000000908 -0.000001042 24 6 0.000000028 -0.000000296 -0.000000311 25 6 -0.000000187 0.000000152 0.000004094 26 6 0.000000015 -0.000001027 -0.000000348 27 6 0.000000072 0.000001207 0.000000152 28 6 -0.000000035 -0.000000274 0.000000002 29 6 0.000000177 0.000001936 0.000000729 30 6 0.000000075 0.000001180 0.000000612 31 6 -0.000000150 0.000001971 0.000001199 32 1 0.000000075 -0.000001321 -0.000002232 33 1 -0.000000147 -0.000001288 0.000001412 34 1 -0.000000151 -0.000002414 0.000000502 35 1 0.000000222 0.000001882 -0.000002249 36 1 0.000000263 0.000001421 -0.000002996 37 1 0.000000274 0.000000649 -0.000003871 38 1 -0.000000025 0.000001441 0.000001490 39 1 0.000000124 0.000002708 -0.000000008 40 1 0.000000027 -0.000001526 -0.000001574 41 1 0.000000192 0.000003233 -0.000000534 42 1 -0.000000254 -0.000002908 0.000002178 43 1 -0.000000089 -0.000003514 -0.000001026 44 1 -0.000000260 0.000001002 0.000004946 45 1 -0.000000068 -0.000002209 -0.000000774 46 1 0.000000057 0.000001777 0.000000218 47 1 -0.000000078 -0.000000903 0.000000097 48 1 0.000000068 0.000003096 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000069 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= -7.28D-12 DEPred=-4.40D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.58111749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00002 0.00002 3.02915 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 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0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.524163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575297 2.611103 2 9 0 -3.549014 -0.892822 1.752685 3 9 0 -6.948410 -0.977038 -1.461320 4 8 0 -0.786729 0.285426 -1.240541 5 7 0 -2.176570 2.001760 0.771952 6 7 0 1.562164 -1.048762 0.241940 7 7 0 -1.970195 2.735658 -0.340509 8 7 0 -3.793222 3.475035 0.761727 9 7 0 8.674541 0.822549 -1.718238 10 6 0 -1.503635 -0.190092 -0.129155 11 6 0 -0.871359 -1.552364 0.278017 12 6 0 -1.367114 0.826944 1.029332 13 6 0 -2.977652 -0.400927 -0.488537 14 6 0 -0.777682 -2.496309 -0.923317 15 6 0 0.491057 -1.368099 0.894999 16 6 0 -3.933645 -0.747347 0.463658 17 6 0 -3.427263 -0.257169 -1.801623 18 6 0 2.658341 -0.942792 1.073573 19 6 0 -5.271764 -0.946247 0.173251 20 6 0 -4.761813 -0.448910 -2.146726 21 6 0 -3.273786 2.445895 1.406136 22 6 0 2.401160 -1.189177 2.394510 23 6 0 -5.660474 -0.789928 -1.148807 24 6 0 3.961476 -0.574990 0.488683 25 6 0 -2.963021 3.608063 -0.300672 26 6 0 5.147287 -0.667877 1.228114 27 6 0 4.015778 -0.122148 -0.835249 28 6 0 6.361360 -0.307398 0.665624 29 6 0 5.226187 0.239252 -1.407634 30 6 0 6.402983 0.149095 -0.656880 31 6 0 7.661386 0.522241 -1.245562 32 1 0 -1.530178 -1.985200 1.038812 33 1 0 -0.318852 1.128048 1.100275 34 1 0 -1.690827 0.404711 1.980773 35 1 0 -0.106673 -2.071761 -1.670568 36 1 0 -1.762969 -2.646168 -1.370756 37 1 0 -0.385888 -3.465413 -0.607137 38 1 0 -1.007185 1.226944 -1.351386 39 1 0 -2.700796 0.002998 -2.562550 40 1 0 -5.980664 -1.210159 0.947698 41 1 0 -5.109345 -0.338296 -3.166639 42 1 0 -3.640978 1.995475 2.317868 43 1 0 3.078616 -1.157058 3.234633 44 1 0 -3.084637 4.365045 -1.061729 45 1 0 5.127615 -1.037379 2.247918 46 1 0 3.095207 -0.057332 -1.403596 47 1 0 7.278730 -0.382163 1.238603 48 1 0 5.267632 0.592296 -2.431975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969739 3.350231 6.052371 2.987907 0.000000 6 N 2.561670 5.332055 8.679638 3.081413 4.854352 7 N 5.886817 4.476605 6.310543 2.866058 1.348616 8 N 7.035487 4.485511 5.892206 4.818888 2.187283 9 N 9.349407 12.822055 15.728353 9.488536 11.195454 10 C 3.804283 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127216 6.347192 2.385509 3.818292 12 C 3.566916 2.870805 6.372485 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829041 14 C 3.956146 4.172820 6.377735 2.799779 5.006341 15 C 1.746748 4.157365 7.813503 2.987877 4.299689 16 C 5.211774 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610055 2.753478 3.645584 18 C 2.536694 6.244593 9.935618 4.328065 5.669015 19 C 6.519910 2.337805 2.341775 4.861211 4.316181 20 C 7.362218 4.107718 2.351574 4.142671 4.605210 21 C 5.809632 3.367919 5.782874 4.225870 1.342880 22 C 1.716806 5.992022 10.115675 5.054768 5.811229 23 C 7.466643 3.589917 1.338452 4.991812 4.860085 24 C 3.983417 7.622741 11.090075 5.126010 6.662995 25 C 7.005422 4.981729 6.184947 4.081607 2.085482 26 C 4.705203 8.715012 12.394939 6.497353 7.808581 27 C 4.970298 8.032274 11.015272 4.836782 6.740865 28 C 6.079881 9.986988 13.495268 7.421595 8.845324 29 C 6.288641 9.395390 12.235319 6.015414 7.915671 30 C 6.759824 10.292417 13.422928 7.214652 8.892843 31 C 8.194244 11.690378 14.688108 8.451435 10.151094 32 H 2.793710 2.403873 6.051801 3.302107 4.047825 33 H 3.273679 3.865683 7.412435 2.531470 2.079010 34 H 3.199755 2.277822 6.434237 3.347908 2.061009 35 H 4.393192 4.995825 6.931923 2.490729 5.181115 36 H 4.824825 4.002507 5.448210 3.092611 5.134735 37 H 3.899062 4.710875 7.070242 3.825005 5.915946 38 H 5.158972 4.537572 6.337804 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343315 3.922852 40 H 6.935422 2.581013 2.606578 5.831134 4.981811 41 H 8.315985 5.190557 2.588100 4.773247 5.439626 42 H 5.661322 2.944512 5.835855 4.871681 2.129410 43 H 2.453881 6.796431 11.073646 6.086775 6.607565 44 H 7.963900 5.981784 6.605018 4.685685 3.126034 45 H 4.432968 8.691953 12.632991 6.992755 8.047730 46 H 4.894654 7.403095 10.085803 3.900448 6.063374 47 H 6.784591 10.851962 14.493273 8.464245 9.762353 48 H 7.113975 9.871686 12.354620 6.178104 8.226049 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611176 10.902684 12.985801 0.000000 10 C 3.205332 2.970246 4.412373 10.351130 0.000000 11 C 2.485347 4.469581 5.834896 10.037402 1.556069 12 C 3.566361 2.425563 3.601388 10.410763 1.547609 13 C 4.643621 3.297733 4.153480 11.780604 1.531774 14 C 2.987992 5.397706 6.898536 10.049440 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508532 4.078375 4.235218 12.891531 2.562598 17 C 5.449509 3.635232 4.542470 12.150160 2.549900 18 C 1.380016 6.078977 7.825414 6.863330 4.397176 19 C 6.835043 4.971995 4.698950 14.184703 3.855129 20 C 6.786623 4.604024 4.979419 13.503178 3.841003 21 C 6.079012 2.198654 1.320684 12.456302 3.526894 22 C 2.314559 6.480231 7.924091 7.766405 4.755468 23 C 7.359869 5.167326 5.032562 14.436654 4.321898 24 C 2.458056 6.843440 8.752863 5.388561 5.513376 25 C 6.515961 1.322263 1.354851 12.049955 4.072493 26 C 3.737742 8.043829 9.864783 4.831550 6.804795 27 C 2.835343 6.651594 8.744744 4.834893 5.564810 28 C 4.874567 8.926774 10.836585 3.508616 7.905921 29 C 4.219614 7.691470 9.824773 3.511104 6.863625 30 C 5.067176 8.769294 10.818361 2.596150 7.931466 31 C 6.471570 9.923995 11.998177 1.157623 9.260205 32 H 3.327837 4.937878 5.917121 10.937141 2.141790 33 H 3.002243 2.717940 4.206449 9.429658 2.157013 34 H 3.964603 3.301471 3.915741 11.013543 2.200143 35 H 2.736646 5.324758 7.090391 9.246027 2.805020 36 H 4.026041 5.483466 6.792536 11.004288 2.764261 37 H 3.218081 6.405810 7.851976 10.085263 3.493645 38 H 3.784057 2.055597 4.157062 9.697110 1.936053 39 H 5.210009 3.597037 4.929427 11.436031 2.718803 40 H 7.577493 5.771725 5.174024 15.033766 4.716347 41 H 7.525437 5.224028 5.630784 13.908304 4.716928 42 H 6.375700 3.225888 2.152638 13.012990 3.915720 43 H 3.356719 7.309266 8.648336 7.730727 5.766032 44 H 7.252697 2.101676 2.149233 12.298721 4.911062 45 H 4.091029 8.444801 10.107027 5.636524 7.095199 46 H 2.457833 5.881262 8.038451 5.657045 4.774010 47 H 5.840960 9.887214 11.734288 3.484613 8.890309 48 H 4.855243 7.832903 10.030403 3.488476 7.194801 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865574 4.488805 17 C 3.540492 3.665218 1.395353 3.578470 4.884584 18 C 3.669232 4.397523 5.873518 4.266994 2.215828 19 C 4.443188 4.373029 2.449141 4.878721 5.823142 20 C 4.715149 4.820699 2.436212 4.643476 6.139190 21 C 4.798998 2.529502 3.432474 6.006851 5.383479 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177281 6.507900 24 C 4.935173 5.536388 7.009761 5.305170 3.583005 25 C 5.598209 3.471376 4.013415 6.513581 6.174340 26 C 6.157037 6.686660 8.308597 6.563313 4.720356 27 C 5.212388 5.775203 7.007567 5.349922 4.119443 28 C 7.349312 7.819739 9.410524 7.634264 5.969770 29 C 6.575057 7.053779 8.279948 6.615460 5.505193 30 C 7.528947 7.979799 9.398254 7.657096 6.297704 31 C 8.912520 9.315675 10.705814 8.968465 7.718096 32 H 1.095536 2.816884 2.633989 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176292 2.632269 34 H 2.720488 1.090097 2.898700 4.205174 3.013699 35 H 2.156734 4.157002 3.525819 1.090357 2.726638 36 H 2.170214 4.240240 2.700902 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754800 3.745026 39 H 3.719518 3.919083 2.131040 3.554151 4.901273 40 H 5.164356 5.043936 3.425742 5.676785 6.473862 41 H 5.594653 5.741798 3.423487 5.334118 6.994419 42 H 4.941553 2.862909 3.749487 6.235372 5.514699 43 H 4.949762 5.344542 7.149274 5.826936 3.494838 44 H 6.458270 4.454276 4.801508 7.240123 7.034437 45 H 6.335093 6.866015 8.578380 6.859865 4.841223 46 H 4.560328 5.158817 6.151016 4.602016 3.712579 47 H 8.289514 8.732488 10.400804 8.605189 6.867506 48 H 7.044915 7.487026 8.529252 6.954233 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765456 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394182 4.197598 6.839877 4.125355 4.818398 22 C 6.637255 7.242008 1.368108 7.991668 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742091 1.474970 9.246083 9.113565 25 C 4.527240 4.172336 7.361966 5.128025 4.806516 26 C 9.113399 9.103345 2.508848 10.476014 10.470328 27 C 8.079069 7.506728 2.481873 9.378415 8.881040 28 C 10.306380 10.094897 3.779219 11.661052 11.474072 29 C 9.400938 8.676627 3.761310 10.682302 10.038923 30 C 10.435760 9.905010 4.267205 11.755366 11.279625 31 C 11.788894 11.129906 5.705714 13.093352 12.493643 32 H 2.764007 3.827936 4.316423 3.978453 4.790753 33 H 4.121785 4.472366 3.626675 5.449166 5.724484 34 H 2.942636 4.214240 4.642633 4.232651 5.214967 35 H 4.577631 3.786322 4.055882 5.598626 4.952848 36 H 3.417957 2.943270 5.331436 4.193487 3.797781 37 H 4.595766 4.579256 4.296014 5.552205 5.533384 38 H 3.969430 2.874383 4.901455 5.023337 4.187874 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323676 4.700031 7.061381 3.989057 5.211899 43 H 7.551024 8.276481 2.211950 8.896368 9.535871 44 H 5.402238 4.693580 8.106444 5.875247 5.211939 45 H 9.239812 9.497023 2.735937 10.604699 10.837896 46 H 7.305307 6.537658 2.666694 8.560539 7.901794 47 H 11.245054 11.129999 4.657203 12.608254 12.507581 48 H 9.738728 8.759002 4.631821 10.965089 10.087381 21 22 23 24 25 21 C 0.000000 22 C 6.811434 0.000000 23 C 4.763881 8.815012 0.000000 24 C 7.894079 2.538501 9.762658 0.000000 25 C 2.088158 7.684526 5.228566 8.128326 0.000000 26 C 8.980074 3.028770 11.066723 1.400548 9.295050 27 C 8.047136 3.765220 9.704335 1.400289 7.931197 28 C 10.048135 4.410189 12.167558 2.421230 10.159165 29 C 9.221503 4.947473 10.938263 2.420435 8.923978 30 C 10.157321 5.207355 12.109944 2.792413 9.990664 31 C 11.415337 6.621862 13.386676 4.230940 11.103744 32 H 4.775950 4.234027 4.824282 5.696455 5.927212 33 H 3.249908 3.800400 6.104910 4.647106 3.886483 34 H 2.646204 4.410897 5.194182 5.927452 4.133392 35 H 6.317114 4.857266 5.723638 4.842781 6.503517 36 H 5.993563 5.800002 4.322665 6.365262 6.457601 37 H 6.880173 4.686019 5.939098 5.334318 7.534560 38 H 3.771902 5.611256 5.075619 5.596465 3.255614 39 H 4.695373 7.212744 3.374477 7.350508 4.263958 40 H 4.572098 8.505802 2.162048 9.972977 5.820640 41 H 5.659617 9.383925 2.139944 9.782494 5.328622 42 H 1.081186 6.830469 4.884124 8.231070 3.149098 43 H 7.528458 1.079716 9.783712 2.942530 8.467948 44 H 3.131976 8.537501 5.763356 8.743880 1.080287 45 H 9.133747 2.734610 11.312906 2.160692 9.671289 46 H 7.397622 4.023479 8.789969 2.144554 7.166149 47 H 10.926187 5.077212 13.163927 3.406425 11.098862 48 H 9.545823 5.889419 11.089660 3.405707 9.021139 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143346 8.076549 7.522084 8.388422 33 H 5.755030 4.908998 6.846507 6.150368 7.016339 34 H 6.962525 6.385367 8.189898 7.704140 8.516591 35 H 6.162577 4.636093 7.099734 5.818016 6.952366 36 H 7.643259 6.328615 8.696057 7.561436 8.660594 37 H 6.466095 5.532100 7.557667 6.772055 7.691289 38 H 6.936981 5.226530 7.792175 6.311389 7.520286 39 H 8.741374 6.936253 9.624974 8.014157 9.302243 40 H 11.144684 10.212322 12.378210 11.543045 12.560930 41 H 11.163376 9.420720 12.093976 10.500041 11.792800 42 H 9.247411 8.547069 10.396148 9.777029 10.636701 43 H 2.923152 4.302703 4.254190 5.302112 5.282170 44 H 9.916565 8.402505 10.679060 9.285021 10.390046 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874526 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339913 3.341168 0.000000 34 H 9.893783 2.573864 1.783483 0.000000 35 H 8.200745 3.061796 4.238086 4.687723 0.000000 36 H 9.943488 2.509400 4.736684 4.532749 1.778523 37 H 9.003755 2.491902 4.900983 4.835081 1.775137 38 H 8.697812 4.037876 2.548377 3.499531 3.434276 39 H 10.458436 4.277042 4.511727 4.671530 3.439438 40 H 13.925412 4.518386 6.127528 4.698696 6.488562 41 H 12.943053 5.762686 6.580694 6.223678 5.501804 42 H 11.942022 4.683721 3.643005 2.539144 6.703830 43 H 6.625252 5.171889 4.617357 5.172899 5.919776 44 H 11.413936 6.866894 4.775141 5.184956 7.118387 45 H 4.588770 6.832752 5.972451 6.974392 6.619838 46 H 4.605526 5.574605 4.396623 5.879929 3.792260 47 H 2.671226 8.955808 7.747459 9.034541 8.115553 48 H 2.672554 8.056057 6.631185 8.241825 6.046495 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791464 0.000000 39 H 3.052536 4.605683 2.415218 0.000000 40 H 5.022579 6.229381 5.996728 4.954909 0.000000 41 H 4.444063 6.216184 4.751087 2.506494 4.295010 42 H 6.219141 6.998040 4.581586 5.354660 4.198522 43 H 6.846021 5.664848 6.588536 8.267688 9.343631 44 H 7.141387 8.294936 3.774571 4.628958 6.596035 45 H 7.947525 6.666739 7.464444 9.247000 11.185449 46 H 5.505000 4.936334 4.299036 5.911046 9.446111 47 H 9.679194 8.465197 8.829137 10.685881 13.288405 48 H 7.813014 7.194256 6.398733 7.991256 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138599 0.000000 43 H 10.425419 7.478761 0.000000 44 H 5.536380 4.164859 9.324057 0.000000 45 H 11.601788 9.278541 2.277350 10.372128 0.000000 46 H 8.396543 7.964892 4.766848 7.606889 4.292404 47 H 13.148097 11.227555 4.714398 11.628709 2.464816 48 H 10.444490 10.192804 6.321588 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958688 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890447 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5950789350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000029 -0.000003015 -0.000001691 2 9 -0.000000024 -0.000002281 -0.000001165 3 9 0.000000191 0.000001185 -0.000001340 4 8 0.000000096 0.000001418 0.000000394 5 7 0.000000043 -0.000001060 0.000002345 6 7 0.000000187 -0.000000180 -0.000001158 7 7 -0.000000103 0.000000395 0.000003232 8 7 -0.000000426 -0.000001207 0.000003853 9 7 0.000000078 0.000002675 0.000001496 10 6 -0.000000086 0.000000049 -0.000000170 11 6 0.000000106 -0.000000449 -0.000001678 12 6 -0.000000263 -0.000001318 0.000001003 13 6 0.000000172 0.000000364 -0.000000525 14 6 0.000000251 0.000000998 -0.000002771 15 6 -0.000000105 -0.000001018 -0.000001228 16 6 -0.000000176 -0.000000871 -0.000000856 17 6 0.000000134 0.000001777 -0.000000327 18 6 -0.000000028 -0.000001137 -0.000000841 19 6 0.000000229 -0.000000580 -0.000001114 20 6 0.000000055 0.000002089 -0.000000599 21 6 -0.000000371 -0.000001907 0.000002796 22 6 -0.000000085 -0.000002497 -0.000001078 23 6 0.000000054 0.000000877 -0.000001253 24 6 -0.000000006 -0.000000285 -0.000000342 25 6 -0.000000244 0.000000063 0.000003977 26 6 -0.000000060 -0.000001130 -0.000000297 27 6 0.000000023 0.000001217 0.000000254 28 6 0.000000086 -0.000000320 0.000000140 29 6 0.000000017 0.000001994 0.000000629 30 6 -0.000000001 0.000001237 0.000000647 31 6 0.000000006 0.000001761 0.000001175 32 1 0.000000074 -0.000001309 -0.000002244 33 1 -0.000000159 -0.000001333 0.000001355 34 1 -0.000000101 -0.000002389 0.000000490 35 1 0.000000215 0.000001875 -0.000002242 36 1 0.000000239 0.000001443 -0.000003004 37 1 0.000000249 0.000000645 -0.000003841 38 1 -0.000000035 0.000001443 0.000001450 39 1 0.000000127 0.000002731 -0.000000032 40 1 -0.000000005 -0.000001523 -0.000001622 41 1 0.000000183 0.000003250 -0.000000538 42 1 -0.000000243 -0.000002937 0.000002248 43 1 -0.000000113 -0.000003494 -0.000001034 44 1 -0.000000238 0.000000957 0.000004932 45 1 -0.000000072 -0.000002236 -0.000000828 46 1 0.000000067 0.000001808 0.000000240 47 1 -0.000000050 -0.000000921 0.000000056 48 1 0.000000087 0.000003142 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004932 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000050 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.59D-11 DEPred=-2.52D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.49683331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.471978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575282 2.611111 2 9 0 -3.549013 -0.892827 1.752685 3 9 0 -6.948404 -0.977031 -1.461326 4 8 0 -0.786723 0.285430 -1.240531 5 7 0 -2.176575 2.001762 0.771955 6 7 0 1.562167 -1.048762 0.241944 7 7 0 -1.970194 2.735662 -0.340504 8 7 0 -3.793254 3.475009 0.761698 9 7 0 8.674541 0.822544 -1.718247 10 6 0 -1.503633 -0.190088 -0.129148 11 6 0 -0.871356 -1.552360 0.278027 12 6 0 -1.367117 0.826950 1.029339 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496307 -0.923304 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933643 -0.747348 0.463658 17 6 0 -3.427256 -0.257160 -1.801620 18 6 0 2.658345 -0.942790 1.073575 19 6 0 -5.271761 -0.946248 0.173248 20 6 0 -4.761807 -0.448901 -2.146726 21 6 0 -3.273810 2.445879 1.406118 22 6 0 2.401166 -1.189166 2.394514 23 6 0 -5.660469 -0.789923 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608049 -0.300687 26 6 0 5.147295 -0.667905 1.228103 27 6 0 4.015777 -0.122127 -0.835242 28 6 0 6.361367 -0.307428 0.665610 29 6 0 5.226185 0.239271 -1.407630 30 6 0 6.402986 0.149089 -0.656885 31 6 0 7.661388 0.522234 -1.245569 32 1 0 -1.530175 -1.985193 1.038824 33 1 0 -0.318856 1.128057 1.100283 34 1 0 -1.690831 0.404717 1.980780 35 1 0 -0.106672 -2.071763 -1.670556 36 1 0 -1.762969 -2.646165 -1.370743 37 1 0 -0.385890 -3.465411 -0.607122 38 1 0 -1.007180 1.226948 -1.351378 39 1 0 -2.700789 0.003010 -2.562545 40 1 0 -5.980662 -1.210162 0.947693 41 1 0 -5.109336 -0.338282 -3.166639 42 1 0 -3.641010 1.995455 2.317845 43 1 0 3.078624 -1.157040 3.234636 44 1 0 -3.084651 4.365028 -1.061747 45 1 0 5.127626 -1.037428 2.247899 46 1 0 3.095202 -0.057292 -1.403582 47 1 0 7.278741 -0.382212 1.238582 48 1 0 5.267627 0.592333 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723044 4.678976 0.000000 4 O 4.542653 4.240033 6.293558 0.000000 5 N 4.969739 3.350234 6.052363 2.987906 0.000000 6 N 2.561670 5.332056 8.679637 3.081410 4.854360 7 N 5.886814 4.476611 6.310539 2.866057 1.348616 8 N 7.035492 4.485499 5.892153 4.818875 2.187283 9 N 9.349406 12.822057 15.728347 9.488531 11.195463 10 C 3.804282 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566916 2.870807 6.372482 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829037 14 C 3.956147 4.172810 6.377733 2.799782 5.006339 15 C 1.746747 4.157365 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277185 17 C 6.212559 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244596 9.935618 4.328060 5.669023 19 C 6.519915 2.337806 2.341775 4.861211 4.316177 20 C 7.362223 4.107718 2.351574 4.142671 4.605200 21 C 5.809638 3.367908 5.782836 4.225860 1.342880 22 C 1.716806 5.992027 10.115678 5.054762 5.811233 23 C 7.466649 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622745 11.090074 5.126006 6.663005 25 C 7.005422 4.981725 6.184917 4.081598 2.085482 26 C 4.705202 8.715019 12.394940 6.497352 7.808603 27 C 4.970297 8.032273 11.015267 4.836773 6.740862 28 C 6.079880 9.986995 13.495267 7.421594 8.845346 29 C 6.288640 9.395390 12.235314 6.015407 7.915670 30 C 6.759823 10.292420 13.422924 7.214648 8.892854 31 C 8.194242 11.690382 14.688103 8.451431 10.151105 32 H 2.793711 2.403866 6.051805 3.302107 4.047823 33 H 3.273677 3.865684 7.412432 2.531468 2.079010 34 H 3.199758 2.277826 6.434236 3.347908 2.061010 35 H 4.393192 4.995817 6.931920 2.490733 5.181116 36 H 4.824827 4.002494 5.448206 3.092614 5.134730 37 H 3.899065 4.710863 7.070240 3.825008 5.915944 38 H 5.158966 4.537573 6.337804 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922843 40 H 6.935429 2.581013 2.606577 5.831134 4.981809 41 H 8.315989 5.190557 2.588100 4.773248 5.439615 42 H 5.661332 2.944493 5.835808 4.871671 2.129410 43 H 2.453881 6.796437 11.073651 6.086768 6.607568 44 H 7.963899 5.981780 6.604986 4.685675 3.126034 45 H 4.432967 8.691963 12.632992 6.992755 8.047761 46 H 4.894652 7.403090 10.085796 3.900435 6.063358 47 H 6.784592 10.851972 14.493273 8.464246 9.762381 48 H 7.113974 9.871683 12.354612 6.178094 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902687 12.985823 0.000000 10 C 3.205333 2.970246 4.412358 10.351130 0.000000 11 C 2.485347 4.469581 5.834883 10.037402 1.556069 12 C 3.566369 2.425563 3.601387 10.410770 1.547609 13 C 4.643621 3.297733 4.153450 11.780602 1.531774 14 C 2.987990 5.397707 6.898516 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508533 4.078378 4.235190 12.891531 2.562597 17 C 5.449508 3.635227 4.542427 12.150153 2.549900 18 C 1.380016 6.078980 7.825429 6.863330 4.397176 19 C 6.835043 4.971996 4.698912 14.184701 3.855128 20 C 6.786621 4.604018 4.979367 13.503171 3.841003 21 C 6.079021 2.198654 1.320684 12.456323 3.526881 22 C 2.314560 6.480230 7.924105 7.766403 4.755468 23 C 7.359869 5.167323 5.032512 14.436648 4.321898 24 C 2.458056 6.843445 8.752882 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049968 4.072484 26 C 3.737741 8.043846 9.864821 4.831551 6.804799 27 C 2.835346 6.651585 8.744745 4.834892 5.564807 28 C 4.874566 8.926790 10.836623 3.508616 7.905924 29 C 4.219615 7.691463 9.824778 3.511104 6.863623 30 C 5.067176 8.769298 10.818383 2.596150 7.931467 31 C 6.471570 9.924000 11.998201 1.157623 9.260205 32 H 3.327837 4.937878 5.917105 10.937141 2.141790 33 H 3.002255 2.717937 4.206455 9.429668 2.157012 34 H 3.964612 3.301471 3.915742 11.013552 2.200144 35 H 2.736642 5.324761 7.090375 9.246025 2.805020 36 H 4.026038 5.483466 6.792506 11.004286 2.764259 37 H 3.218079 6.405811 7.851957 10.085265 3.493645 38 H 3.784056 2.055597 4.157051 9.697106 1.936053 39 H 5.210008 3.597029 4.929386 11.436023 2.718803 40 H 7.577494 5.771727 5.173991 15.033766 4.716347 41 H 7.525436 5.224020 5.630728 13.908294 4.716928 42 H 6.375710 3.225888 2.152638 13.013015 3.915706 43 H 3.356720 7.309262 8.648352 7.730724 5.766031 44 H 7.252700 2.101676 2.149233 12.298731 4.911053 45 H 4.091024 8.444826 10.107076 5.636526 7.095205 46 H 2.457838 5.881239 8.038434 5.657044 4.774003 47 H 5.840958 9.887237 11.734336 3.484614 8.890314 48 H 4.855246 7.832886 10.030396 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865567 4.488806 17 C 3.540495 3.665215 1.395353 3.578472 4.884586 18 C 3.669231 4.397531 5.873518 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798988 2.529501 3.432449 6.006835 5.383481 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536397 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013398 6.513569 6.174338 26 C 6.157034 6.686678 8.308599 6.563304 4.720354 27 C 5.212390 5.775202 7.007562 5.349928 4.119445 28 C 7.349311 7.819756 9.410526 7.634256 5.969769 29 C 6.575059 7.053780 8.279943 6.615465 5.505194 30 C 7.528947 7.979808 9.398252 7.657094 6.297704 31 C 8.912520 9.315683 10.705812 8.968464 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240238 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754803 3.745024 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473864 41 H 5.594657 5.741795 3.423487 5.334122 6.994421 42 H 4.941541 2.862908 3.749459 6.235353 5.514701 43 H 4.949763 5.344544 7.149275 5.826937 3.494838 44 H 6.458262 4.454275 4.801491 7.240110 7.034435 45 H 6.335088 6.866038 8.578384 6.859848 4.841219 46 H 4.560332 5.158806 6.151008 4.602031 3.712582 47 H 8.289511 8.732509 10.400807 8.605178 6.867504 48 H 7.044918 7.487021 8.529245 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197565 6.839892 4.125324 4.818360 22 C 6.637258 7.242008 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742088 1.474970 9.246084 9.113562 25 C 4.527226 4.172307 7.361974 5.128005 4.806483 26 C 9.113403 9.103344 2.508848 10.476017 10.470327 27 C 8.079067 7.506722 2.481873 9.378411 8.881034 28 C 10.306384 10.094895 3.779219 11.661055 11.474069 29 C 9.400935 8.676620 3.761310 10.682299 10.038916 30 C 10.435761 9.905005 4.267204 11.755365 11.279620 31 C 11.788894 11.129900 5.705714 13.093351 12.493637 32 H 2.764007 3.827942 4.316423 3.978454 4.790759 33 H 4.121786 4.472363 3.626685 5.449166 5.724481 34 H 2.942638 4.214239 4.642642 4.232651 5.214966 35 H 4.577625 3.786323 4.055878 5.598620 4.952848 36 H 3.417947 2.943272 5.331434 4.193478 3.797783 37 H 4.595758 4.579259 4.296013 5.552198 5.533387 38 H 3.969431 2.874381 4.901452 5.023337 4.187872 39 H 3.352741 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323644 4.699996 7.061400 3.989017 5.211858 43 H 7.551029 8.276481 2.211950 8.896373 9.535873 44 H 5.402225 4.693550 8.106450 5.875229 5.211904 45 H 9.239819 9.497023 2.735936 10.604704 10.837896 46 H 7.305301 6.537649 2.666694 8.560532 7.901786 47 H 11.245060 11.129998 4.657203 12.608258 12.507580 48 H 9.738723 8.758993 4.631821 10.965084 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811448 0.000000 23 C 4.763844 8.815015 0.000000 24 C 7.894098 2.538500 9.762657 0.000000 25 C 2.088158 7.684532 5.228538 8.128337 0.000000 26 C 8.980109 3.028771 11.066724 1.400548 9.295077 27 C 8.047139 3.765218 9.704330 1.400289 7.931192 28 C 10.048169 4.410189 12.167558 2.421230 10.159193 29 C 9.221509 4.947470 10.938257 2.420434 8.923975 30 C 10.157343 5.207353 12.109941 2.792413 9.990678 31 C 11.415359 6.621860 13.386672 4.230940 11.103758 32 H 4.775937 4.234028 4.824287 5.696455 5.927203 33 H 3.249915 3.800403 6.104908 4.647118 3.886486 34 H 2.646205 4.410904 5.194182 5.927462 4.133392 35 H 6.317102 4.857264 5.723635 4.842777 6.503508 36 H 5.993540 5.800002 4.322661 6.365260 6.457583 37 H 6.880158 4.686021 5.939095 5.334317 7.534549 38 H 3.771895 5.611250 5.075618 5.596462 3.255605 39 H 4.695343 7.212742 3.374477 7.350503 4.263928 40 H 4.572072 8.505808 2.162048 9.972980 5.820625 41 H 5.659577 9.383926 2.139944 9.782490 5.328584 42 H 1.081186 6.830489 4.884080 8.231093 3.149098 43 H 7.528474 1.079716 9.783717 2.942529 8.467953 44 H 3.131976 8.537505 5.763326 8.743889 1.080287 45 H 9.133792 2.734613 11.312908 2.160692 9.671327 46 H 7.397608 4.023475 8.789962 2.144554 7.166126 47 H 10.926230 5.077213 13.163929 3.406425 11.098898 48 H 9.545819 5.889416 11.089652 3.405707 9.021125 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755052 4.908998 6.846528 6.150370 7.016350 34 H 6.962544 6.385368 8.189916 7.704143 8.516601 35 H 6.162565 4.636099 7.099724 5.818021 6.952363 36 H 7.643249 6.328620 8.696049 7.561440 8.660592 37 H 6.466083 5.532112 7.557658 6.772066 7.691289 38 H 6.936985 5.226519 7.792178 6.311379 7.520283 39 H 8.741371 6.936245 9.624970 8.014148 9.302236 40 H 11.144690 10.212320 12.378215 11.543043 12.560931 41 H 11.163373 9.420713 12.093971 10.500033 11.792793 42 H 9.247451 8.547076 10.396187 9.777040 10.636726 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916591 8.402497 10.679086 9.285015 10.390058 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339924 3.341167 0.000000 34 H 9.893793 2.573862 1.783483 0.000000 35 H 8.200743 3.061796 4.238091 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532747 1.778523 37 H 9.003755 2.491902 4.900987 4.835081 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434280 39 H 10.458429 4.277049 4.511723 4.671529 3.439443 40 H 13.925413 4.518387 6.127528 4.698697 6.488555 41 H 12.943044 5.762693 6.580690 6.223677 5.501807 42 H 11.942048 4.683704 3.643014 2.539145 6.703816 43 H 6.625249 5.171890 4.617358 5.172904 5.919775 44 H 11.413948 6.866885 4.775142 5.184956 7.118376 45 H 4.588771 6.832747 5.972479 6.974417 6.619820 46 H 4.605526 5.574609 4.396611 5.879922 3.792277 47 H 2.671226 8.955805 7.747484 9.034564 8.115540 48 H 2.672553 8.056061 6.631181 8.241823 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791467 0.000000 39 H 3.052544 4.605690 2.415215 0.000000 40 H 5.022568 6.229372 5.996729 4.954909 0.000000 41 H 4.444069 6.216190 4.751085 2.506494 4.295010 42 H 6.219113 6.998021 4.581578 5.354629 4.198484 43 H 6.846023 5.664851 6.588529 8.267686 9.343639 44 H 7.141369 8.294925 3.774562 4.628925 6.596020 45 H 7.947509 6.666717 7.464452 9.246998 11.185457 46 H 5.505013 4.936358 4.299016 5.911036 9.446106 47 H 9.679182 8.465182 8.829143 10.685878 13.288412 48 H 7.813023 7.194274 6.398719 7.991245 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138556 0.000000 43 H 10.425420 7.478784 0.000000 44 H 5.536338 4.164859 9.324060 0.000000 45 H 11.601786 9.278591 2.277360 10.372164 0.000000 46 H 8.396534 7.964882 4.766842 7.606863 4.292403 47 H 13.148093 11.227604 4.714401 11.628745 2.464817 48 H 10.444479 10.192804 6.321582 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959817751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2737 46. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000044 -0.000002952 -0.000001543 2 9 -0.000000030 -0.000002272 -0.000000944 3 9 0.000000207 0.000001163 -0.000001349 4 8 0.000000021 0.000001220 0.000000477 5 7 -0.000000232 -0.000001049 0.000002542 6 7 -0.000000056 -0.000000164 -0.000000921 7 7 -0.000000324 0.000000197 0.000002784 8 7 -0.000000038 -0.000001309 0.000003962 9 7 0.000000025 0.000002497 0.000001553 10 6 0.000000165 0.000000002 -0.000000349 11 6 0.000000112 -0.000000420 -0.000001735 12 6 -0.000000076 -0.000001398 0.000000936 13 6 0.000000136 0.000000347 -0.000000399 14 6 0.000000236 0.000001015 -0.000002759 15 6 0.000000120 -0.000000991 -0.000001601 16 6 -0.000000012 -0.000000866 -0.000001015 17 6 -0.000000039 0.000001812 -0.000000495 18 6 0.000000031 -0.000001008 -0.000000874 19 6 -0.000000099 -0.000000582 -0.000001350 20 6 0.000000180 0.000002089 -0.000000596 21 6 -0.000000521 -0.000001615 0.000002756 22 6 -0.000000058 -0.000002635 -0.000001103 23 6 0.000000097 0.000000909 -0.000001087 24 6 0.000000050 -0.000000308 -0.000000277 25 6 -0.000000260 0.000000283 0.000004191 26 6 -0.000000134 -0.000001035 -0.000000368 27 6 0.000000025 0.000001152 0.000000273 28 6 -0.000000038 -0.000000336 0.000000197 29 6 -0.000000008 0.000001954 0.000000596 30 6 -0.000000062 0.000001119 0.000000694 31 6 0.000000196 0.000002103 0.000001033 32 1 0.000000047 -0.000001336 -0.000002218 33 1 -0.000000105 -0.000001262 0.000001414 34 1 -0.000000171 -0.000002429 0.000000554 35 1 0.000000212 0.000001878 -0.000002243 36 1 0.000000241 0.000001420 -0.000003003 37 1 0.000000273 0.000000648 -0.000003866 38 1 -0.000000042 0.000001465 0.000001503 39 1 0.000000146 0.000002706 -0.000000009 40 1 0.000000038 -0.000001523 -0.000001574 41 1 0.000000210 0.000003229 -0.000000504 42 1 -0.000000204 -0.000002957 0.000002191 43 1 -0.000000099 -0.000003521 -0.000001020 44 1 -0.000000228 0.000000960 0.000004967 45 1 -0.000000049 -0.000002190 -0.000000794 46 1 0.000000068 0.000001777 0.000000212 47 1 -0.000000017 -0.000000891 0.000000092 48 1 0.000000108 0.000003107 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000090 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= -2.50D-11 DEPred=-1.47D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.09449996D-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= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.248843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742416 -1.575307 2.611098 2 9 0 -3.549012 -0.892818 1.752685 3 9 0 -6.948413 -0.977033 -1.461314 4 8 0 -0.786731 0.285422 -1.240547 5 7 0 -2.176565 2.001758 0.771951 6 7 0 1.562163 -1.048765 0.241937 7 7 0 -1.970195 2.735654 -0.340512 8 7 0 -3.793207 3.475043 0.761740 9 7 0 8.674539 0.822560 -1.718231 10 6 0 -1.503635 -0.190095 -0.129160 11 6 0 -0.871360 -1.552369 0.278011 12 6 0 -1.367110 0.826941 1.029327 13 6 0 -2.977653 -0.400928 -0.488539 14 6 0 -0.777684 -2.496312 -0.923324 15 6 0 0.491055 -1.368105 0.894994 16 6 0 -3.933645 -0.747344 0.463659 17 6 0 -3.427266 -0.257171 -1.801625 18 6 0 2.658338 -0.942796 1.073572 19 6 0 -5.271765 -0.946243 0.173254 20 6 0 -4.761817 -0.448911 -2.146725 21 6 0 -3.273772 2.445900 1.406145 22 6 0 2.401156 -1.189185 2.394507 23 6 0 -5.660477 -0.789925 -1.148803 24 6 0 3.961474 -0.574990 0.488684 25 6 0 -2.963015 3.608065 -0.300667 26 6 0 5.147282 -0.667860 1.228121 27 6 0 4.015779 -0.122162 -0.835253 28 6 0 6.361355 -0.307379 0.665632 29 6 0 5.226187 0.239241 -1.407637 30 6 0 6.402981 0.149101 -0.656876 31 6 0 7.661384 0.522250 -1.245556 32 1 0 -1.530180 -1.985205 1.038805 33 1 0 -0.318847 1.128043 1.100267 34 1 0 -1.690821 0.404707 1.980769 35 1 0 -0.106674 -2.071764 -1.670574 36 1 0 -1.762970 -2.646169 -1.370764 37 1 0 -0.385892 -3.465417 -0.607145 38 1 0 -1.007187 1.226940 -1.351392 39 1 0 -2.700800 0.002993 -2.562553 40 1 0 -5.980664 -1.210152 0.947703 41 1 0 -5.109350 -0.338298 -3.166637 42 1 0 -3.640959 1.995483 2.317880 43 1 0 3.078612 -1.157069 3.234631 44 1 0 -3.084632 4.365048 -1.061723 45 1 0 5.127608 -1.037350 2.247929 46 1 0 3.095210 -0.057358 -1.403605 47 1 0 7.278722 -0.382130 1.238617 48 1 0 5.267634 0.592274 -2.431981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723034 4.678976 0.000000 4 O 4.542661 4.240034 6.293557 0.000000 5 N 4.969739 3.350227 6.052372 2.987908 0.000000 6 N 2.561670 5.332053 8.679638 3.081414 4.854347 7 N 5.886820 4.476600 6.310539 2.866058 1.348616 8 N 7.035485 4.485512 5.892221 4.818894 2.187283 9 N 9.349408 12.822051 15.728356 9.488536 11.195444 10 C 3.804283 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347192 2.385509 3.818292 12 C 3.566916 2.870804 6.372485 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415933 2.829041 14 C 3.956146 4.172826 6.377738 2.799777 5.006341 15 C 1.746748 4.157364 7.813502 2.987879 4.299687 16 C 5.211772 1.353032 3.584286 3.724781 3.277184 17 C 6.212556 3.612753 3.610054 2.753478 3.645587 18 C 2.536694 6.244589 9.935617 4.328067 5.669009 19 C 6.519907 2.337806 2.341775 4.861211 4.316180 20 C 7.362216 4.107718 2.351574 4.142670 4.605212 21 C 5.809628 3.367920 5.782887 4.225875 1.342880 22 C 1.716806 5.992018 10.115672 5.054771 5.811225 23 C 7.466640 3.589917 1.338452 4.991812 4.860086 24 C 3.983417 7.622737 11.090075 5.126011 6.662987 25 C 7.005422 4.981727 6.184952 4.081611 2.085482 26 C 4.705203 8.715005 12.394938 6.497352 7.808565 27 C 4.970299 8.032272 11.015274 4.836785 6.740865 28 C 6.079881 9.986981 13.495268 7.421594 8.845309 29 C 6.288642 9.395388 12.235322 6.015416 7.915669 30 C 6.759825 10.292412 13.422929 7.214652 8.892834 31 C 8.194245 11.690374 14.688110 8.451435 10.151084 32 H 2.793709 2.403875 6.051798 3.302107 4.047826 33 H 3.273681 3.865682 7.412435 2.531469 2.079011 34 H 3.199752 2.277821 6.434238 3.347908 2.061009 35 H 4.393192 4.995829 6.931928 2.490728 5.181115 36 H 4.824824 4.002514 5.448214 3.092608 5.134736 37 H 3.899062 4.710880 7.070244 3.825005 5.915946 38 H 5.158975 4.537570 6.337803 0.973316 2.544872 39 H 6.411975 4.488120 4.496153 2.343315 3.922856 40 H 6.935418 2.581013 2.606578 5.831134 4.981809 41 H 8.315983 5.190557 2.588100 4.773247 5.439629 42 H 5.661316 2.944518 5.835873 4.871686 2.129410 43 H 2.453881 6.796426 11.073643 6.086779 6.607562 44 H 7.963902 5.981781 6.605021 4.685689 3.126034 45 H 4.432967 8.691944 12.632989 6.992753 8.047710 46 H 4.894655 7.403097 10.085806 3.900455 6.063383 47 H 6.784591 10.851954 14.493272 8.464243 9.762333 48 H 7.113976 9.871686 12.354624 6.178107 8.226052 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029582 2.255001 0.000000 9 N 7.611176 10.902678 12.985785 0.000000 10 C 3.205331 2.970245 4.412378 10.351128 0.000000 11 C 2.485347 4.469580 5.834900 10.037403 1.556069 12 C 3.566355 2.425564 3.601389 10.410754 1.547609 13 C 4.643621 3.297731 4.153490 11.780604 1.531774 14 C 2.987994 5.397705 6.898543 10.049443 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078370 4.235225 12.891530 2.562598 17 C 5.449510 3.635231 4.542485 12.150162 2.549900 18 C 1.380016 6.078976 7.825406 6.863331 4.397175 19 C 6.835042 4.971990 4.698959 14.184702 3.855129 20 C 6.786623 4.604022 4.979437 13.503182 3.841003 21 C 6.079007 2.198654 1.320684 12.456287 3.526898 22 C 2.314559 6.480232 7.924083 7.766406 4.755468 23 C 7.359870 5.167322 5.032576 14.436656 4.321898 24 C 2.458056 6.843437 8.752852 5.388562 5.513374 25 C 6.515959 1.322264 1.354851 12.049946 4.072496 26 C 3.737744 8.043817 9.864761 4.831551 6.804791 27 C 2.835342 6.651599 8.744743 4.834893 5.564811 28 C 4.874568 8.926763 10.836562 3.508616 7.905917 29 C 4.219613 7.691473 9.824769 3.511105 6.863625 30 C 5.067176 8.769288 10.818346 2.596150 7.931464 31 C 6.471570 9.923990 11.998162 1.157623 9.260203 32 H 3.327837 4.937878 5.917125 10.937142 2.141790 33 H 3.002236 2.717942 4.206446 9.429647 2.157012 34 H 3.964596 3.301471 3.915741 11.013532 2.200143 35 H 2.736648 5.324757 7.090398 9.246030 2.805020 36 H 4.026042 5.483464 6.792545 11.004291 2.764260 37 H 3.218084 6.405809 7.851983 10.085269 3.493645 38 H 3.784057 2.055597 4.157066 9.697109 1.936053 39 H 5.210011 3.597038 4.929442 11.436035 2.718802 40 H 7.577492 5.771719 5.174031 15.033765 4.716348 41 H 7.525439 5.224027 5.630803 13.908309 4.716928 42 H 6.375692 3.225888 2.152638 13.012971 3.915725 43 H 3.356719 7.309268 8.648327 7.730729 5.766032 44 H 7.252696 2.101676 2.149233 12.298713 4.911065 45 H 4.091031 8.444785 10.106998 5.636525 7.095194 46 H 2.457830 5.881276 8.038462 5.657045 4.774013 47 H 5.840961 9.887199 11.734258 3.484613 8.890304 48 H 4.855241 7.832911 10.030407 3.488477 7.194802 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879070 3.857659 2.487736 0.000000 16 C 3.171769 3.063569 1.393056 3.865578 4.488805 17 C 3.540491 3.665219 1.395354 3.578470 4.884584 18 C 3.669232 4.397517 5.873517 4.266995 2.215828 19 C 4.443189 4.373028 2.449141 4.878726 5.823142 20 C 4.715148 4.820700 2.436212 4.643477 6.139189 21 C 4.799002 2.529502 3.432483 6.006857 5.383478 22 C 3.914182 4.486458 6.153446 4.777197 2.434962 23 C 5.054974 5.078534 2.790128 5.177283 6.507899 24 C 4.935173 5.536380 7.009760 5.305173 3.583005 25 C 5.598211 3.471376 4.013419 6.513585 6.174340 26 C 6.157038 6.686647 8.308594 6.563320 4.720356 27 C 5.212387 5.775201 7.007568 5.349919 4.119442 28 C 7.349313 7.819726 9.410522 7.634270 5.969770 29 C 6.575056 7.053776 8.279949 6.615458 5.505192 30 C 7.528947 7.979790 9.398253 7.657098 6.297704 31 C 8.912520 9.315666 10.705813 8.968468 7.718096 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176290 2.632267 34 H 2.720487 1.090097 2.898701 4.205174 3.013695 35 H 2.156733 4.157000 3.525822 1.090357 2.726638 36 H 2.170214 4.240240 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724734 38 H 3.224587 2.440772 2.697629 3.754799 3.745029 39 H 3.719517 3.919084 2.131040 3.554149 4.901273 40 H 5.164357 5.043936 3.425742 5.676790 6.473861 41 H 5.594652 5.741799 3.423487 5.334118 6.994419 42 H 4.941558 2.862909 3.749499 6.235380 5.514696 43 H 4.949762 5.344539 7.149272 5.826936 3.494838 44 H 6.458273 4.454277 4.801511 7.240126 7.034439 45 H 6.335096 6.865998 8.578377 6.859875 4.841224 46 H 4.560325 5.158821 6.151020 4.602007 3.712578 47 H 8.289515 8.732472 10.400801 8.605198 6.867507 48 H 7.044913 7.487026 8.529254 6.954228 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765457 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394189 4.197611 6.839868 4.125364 4.818412 22 C 6.637252 7.242008 1.368109 7.991665 8.513459 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897039 7.742092 1.474970 9.246082 9.113566 25 C 4.527241 4.172344 7.361962 5.128026 4.806525 26 C 9.113394 9.103345 2.508848 10.476010 10.470329 27 C 8.079070 7.506731 2.481874 9.378415 8.881043 28 C 10.306376 10.094898 3.779219 11.661049 11.474072 29 C 9.400938 8.676629 3.761310 10.682303 10.038926 30 C 10.435758 9.905012 4.267205 11.755365 11.279627 31 C 11.788892 11.129908 5.705715 13.093351 12.493646 32 H 2.764007 3.827934 4.316423 3.978452 4.790750 33 H 4.121785 4.472366 3.626667 5.449166 5.724485 34 H 2.942636 4.214241 4.642624 4.232652 5.214968 35 H 4.577635 3.786324 4.055884 5.598631 4.952851 36 H 3.417963 2.943269 5.331438 4.193493 3.797781 37 H 4.595769 4.579255 4.296017 5.552209 5.533384 38 H 3.969428 2.874382 4.901457 5.023335 4.187873 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323688 4.700046 7.061369 3.989072 5.211917 43 H 7.551021 8.276481 2.211950 8.896364 9.535870 44 H 5.402237 4.693588 8.106442 5.875247 5.211946 45 H 9.239807 9.497022 2.735937 10.604695 10.837896 46 H 7.305310 6.537662 2.666694 8.560542 7.901798 47 H 11.245049 11.129998 4.657203 12.608250 12.507582 48 H 9.738729 8.759006 4.631821 10.965092 10.087385 21 22 23 24 25 21 C 0.000000 22 C 6.811425 0.000000 23 C 4.763894 8.815009 0.000000 24 C 7.894067 2.538501 9.762658 0.000000 25 C 2.088158 7.684524 5.228571 8.128319 0.000000 26 C 8.980053 3.028769 11.066721 1.400548 9.295034 27 C 8.047133 3.765222 9.704336 1.400289 7.931201 28 C 10.048112 4.410188 12.167558 2.421230 10.159149 29 C 9.221497 4.947474 10.938265 2.420435 8.923979 30 C 10.157307 5.207355 12.109945 2.792413 9.990656 31 C 11.415322 6.621863 13.386678 4.230941 11.103735 32 H 4.775954 4.234026 4.824280 5.696455 5.927214 33 H 3.249906 3.800397 6.104910 4.647096 3.886483 34 H 2.646204 4.410890 5.194183 5.927442 4.133392 35 H 6.317119 4.857267 5.723643 4.842783 6.503521 36 H 5.993572 5.800002 4.322669 6.365264 6.457605 37 H 6.880178 4.686020 5.939099 5.334322 7.534563 38 H 3.771906 5.611259 5.075617 5.596465 3.255617 39 H 4.695386 7.212745 3.374477 7.350510 4.263969 40 H 4.572105 8.505798 2.162048 9.972975 5.820640 41 H 5.659632 9.383925 2.139944 9.782496 5.328632 42 H 1.081186 6.830457 4.884142 8.231055 3.149097 43 H 7.528448 1.079716 9.783710 2.942531 8.467945 44 H 3.131976 8.537500 5.763359 8.743875 1.080287 45 H 9.133719 2.734607 11.312904 2.160692 9.671267 46 H 7.397629 4.023481 8.789973 2.144554 7.166163 47 H 10.926159 5.077211 13.163926 3.406425 11.098839 48 H 9.545824 5.889421 11.089663 3.405707 9.021147 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808798 6.143344 8.076551 7.522083 8.388423 33 H 5.755014 4.908995 6.846491 6.150363 7.016328 34 H 6.962509 6.385363 8.189883 7.704134 8.516580 35 H 6.162583 4.636089 7.099740 5.818014 6.952369 36 H 7.643265 6.328612 8.696063 7.561433 8.660597 37 H 6.466107 5.532096 7.557678 6.772053 7.691294 38 H 6.936977 5.226535 7.792171 6.311392 7.520285 39 H 8.741375 6.936257 9.624975 8.014161 9.302246 40 H 11.144680 10.212322 12.378206 11.543045 12.560928 41 H 11.163378 9.420724 12.093978 10.500046 11.792804 42 H 9.247386 8.547064 10.396123 9.777021 10.636683 43 H 2.923149 4.302705 4.254189 5.302114 5.282172 44 H 9.916550 8.402511 10.679045 9.285024 10.390039 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341170 0.000000 34 H 9.893772 2.573865 1.783483 0.000000 35 H 8.200748 3.061796 4.238082 4.687722 0.000000 36 H 9.943491 2.509401 4.736683 4.532751 1.778523 37 H 9.003760 2.491902 4.900982 4.835081 1.775137 38 H 8.697811 4.037875 2.548377 3.499531 3.434275 39 H 10.458440 4.277039 4.511728 4.671531 3.439438 40 H 13.925411 4.518386 6.127528 4.698696 6.488568 41 H 12.943058 5.762682 6.580695 6.223680 5.501807 42 H 11.942003 4.683726 3.643001 2.539143 6.703837 43 H 6.625254 5.171888 4.617356 5.172892 5.919776 44 H 11.413928 6.866895 4.775141 5.184956 7.118391 45 H 4.588770 6.832756 5.972431 6.974373 6.619848 46 H 4.605526 5.574602 4.396628 5.879931 3.792250 47 H 2.671226 8.955810 7.747440 9.034523 8.115561 48 H 2.672554 8.056056 6.631184 8.241823 6.046489 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791463 0.000000 39 H 3.052531 4.605680 2.415218 0.000000 40 H 5.022586 6.229386 5.996726 4.954909 0.000000 41 H 4.444062 6.216183 4.751086 2.506494 4.295010 42 H 6.219153 6.998047 4.581590 5.354674 4.198535 43 H 6.846021 5.664848 6.588541 8.267690 9.343626 44 H 7.141391 8.294940 3.774574 4.628968 6.596033 45 H 7.947535 6.666756 7.464438 9.247001 11.185444 46 H 5.504992 4.936322 4.299048 5.911051 9.446114 47 H 9.679202 8.465212 8.829131 10.685882 13.288400 48 H 7.813008 7.194250 6.398739 7.991261 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138618 0.000000 43 H 10.425418 7.478747 0.000000 44 H 5.536389 4.164859 9.324056 0.000000 45 H 11.601789 9.278509 2.277344 10.372107 0.000000 46 H 8.396547 7.964896 4.766851 7.606905 4.292404 47 H 13.148100 11.227524 4.714396 11.628688 2.464816 48 H 10.444495 10.192802 6.321591 9.266704 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890444 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949804393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1338 386. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2886 1213. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000096 -0.000003054 -0.000001719 2 9 -0.000000046 -0.000002266 -0.000001293 3 9 0.000000122 0.000001181 -0.000001361 4 8 0.000000104 0.000001472 0.000000409 5 7 0.000000117 -0.000001012 0.000002259 6 7 0.000000260 -0.000000187 -0.000001208 7 7 -0.000000101 0.000000425 0.000003461 8 7 -0.000000559 -0.000001103 0.000003853 9 7 0.000000113 0.000002696 0.000001477 10 6 -0.000000194 0.000000052 -0.000000100 11 6 0.000000086 -0.000000444 -0.000001663 12 6 -0.000000331 -0.000001251 0.000001026 13 6 0.000000073 0.000000315 -0.000000496 14 6 0.000000255 0.000000995 -0.000002752 15 6 -0.000000254 -0.000001016 -0.000001171 16 6 -0.000000120 -0.000000866 -0.000000904 17 6 0.000000242 0.000001773 -0.000000173 18 6 0.000000043 -0.000001178 -0.000000752 19 6 0.000000366 -0.000000570 -0.000001023 20 6 0.000000067 0.000002102 -0.000000648 21 6 -0.000000254 -0.000002066 0.000002826 22 6 -0.000000111 -0.000002428 -0.000001131 23 6 0.000000026 0.000000857 -0.000001223 24 6 -0.000000064 -0.000000280 -0.000000401 25 6 -0.000000168 -0.000000043 0.000003814 26 6 -0.000000065 -0.000001138 -0.000000307 27 6 0.000000065 0.000001211 0.000000309 28 6 0.000000183 -0.000000274 0.000000030 29 6 0.000000062 0.000002007 0.000000646 30 6 -0.000000008 0.000001226 0.000000687 31 6 -0.000000143 0.000001696 0.000001246 32 1 0.000000102 -0.000001298 -0.000002273 33 1 -0.000000220 -0.000001350 0.000001347 34 1 -0.000000066 -0.000002364 0.000000432 35 1 0.000000217 0.000001870 -0.000002254 36 1 0.000000243 0.000001449 -0.000003006 37 1 0.000000250 0.000000633 -0.000003840 38 1 -0.000000013 0.000001444 0.000001410 39 1 0.000000103 0.000002725 -0.000000047 40 1 -0.000000021 -0.000001523 -0.000001640 41 1 0.000000163 0.000003255 -0.000000574 42 1 -0.000000254 -0.000002951 0.000002285 43 1 -0.000000136 -0.000003491 -0.000001048 44 1 -0.000000245 0.000000983 0.000004911 45 1 -0.000000068 -0.000002244 -0.000000824 46 1 0.000000071 0.000001818 0.000000243 47 1 -0.000000083 -0.000000926 0.000000026 48 1 0.000000095 0.000003139 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000081 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= 4.82D-11 DEPred=-3.25D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.02316603D-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= 2.99135040D-03 Quartic linear search produced a step of -0.82538. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 -0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00000 0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 0.00000 1.32431 D8 3.02915 -0.00000 -0.00002 -0.00000 -0.00002 3.02913 D9 0.01535 -0.00000 -0.00000 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0.00000 0.00000 -0.83229 D46 -2.91288 -0.00000 0.00000 0.00000 0.00000 -2.91288 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03430 -0.00000 -0.00000 0.00000 -0.00000 -3.03430 D49 0.11121 -0.00000 -0.00001 0.00000 -0.00001 0.11120 D50 1.19180 0.00000 -0.00000 0.00000 -0.00000 1.19180 D51 -1.94587 0.00000 -0.00001 0.00000 -0.00001 -1.94588 D52 -0.92686 -0.00000 -0.00001 0.00000 -0.00000 -0.92687 D53 2.21865 -0.00000 -0.00001 0.00000 -0.00001 2.21864 D54 1.11029 0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 0.00000 0.00000 -0.00000 0.00000 -0.98979 D56 -3.08472 0.00000 0.00000 -0.00000 0.00000 -3.08472 D57 -1.05346 -0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 -0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 -0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 0.00000 -0.00000 -0.00001 -0.00001 1.86289 D64 -1.27582 0.00000 -0.00001 -0.00000 -0.00001 -1.27583 D65 -2.26158 0.00000 -0.00000 -0.00001 -0.00001 -2.26159 D66 0.88289 -0.00000 -0.00001 -0.00000 -0.00001 0.88288 D67 -0.17225 0.00000 -0.00000 -0.00001 -0.00001 -0.17226 D68 2.97222 -0.00000 -0.00001 -0.00000 -0.00001 2.97221 D69 0.00895 -0.00000 -0.00000 0.00000 0.00000 0.00895 D70 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D71 -3.13639 -0.00000 0.00000 0.00000 0.00000 -3.13639 D72 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D73 3.13809 0.00000 0.00000 -0.00000 0.00000 3.13810 D74 0.00600 -0.00000 0.00000 0.00000 0.00000 0.00600 D75 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D76 -3.13189 -0.00000 -0.00000 0.00000 0.00000 -3.13189 D77 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D78 -0.00262 0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D79 0.00311 0.00000 -0.00000 0.00000 -0.00000 0.00311 D80 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D81 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D82 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D83 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 0.00000 0.00616 D86 -3.12512 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 -0.00000 0.00000 0.00676 D89 -2.95252 0.00000 0.00003 0.00001 0.00004 -2.95248 D90 0.18950 0.00000 0.00003 0.00001 0.00004 0.18954 D91 0.19915 0.00000 0.00004 0.00001 0.00004 0.19919 D92 -2.94201 0.00000 0.00004 0.00001 0.00004 -2.94197 D93 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D94 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D98 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.823023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575279 2.611110 2 9 0 -3.549014 -0.892824 1.752685 3 9 0 -6.948406 -0.977028 -1.461324 4 8 0 -0.786724 0.285425 -1.240535 5 7 0 -2.176570 2.001761 0.771955 6 7 0 1.562166 -1.048768 0.241942 7 7 0 -1.970191 2.735660 -0.340504 8 7 0 -3.793241 3.475015 0.761708 9 7 0 8.674540 0.822549 -1.718243 10 6 0 -1.503633 -0.190092 -0.129151 11 6 0 -0.871358 -1.552364 0.278024 12 6 0 -1.367113 0.826946 1.029336 13 6 0 -2.977649 -0.400926 -0.488536 14 6 0 -0.777683 -2.496311 -0.923307 15 6 0 0.491059 -1.368097 0.895004 16 6 0 -3.933644 -0.747347 0.463658 17 6 0 -3.427258 -0.257163 -1.801622 18 6 0 2.658342 -0.942791 1.073574 19 6 0 -5.271763 -0.946245 0.173249 20 6 0 -4.761809 -0.448903 -2.146727 21 6 0 -3.273801 2.445881 1.406124 22 6 0 2.401162 -1.189161 2.394513 23 6 0 -5.660471 -0.789921 -1.148809 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963029 3.608052 -0.300681 26 6 0 5.147292 -0.667899 1.228105 27 6 0 4.015776 -0.122131 -0.835244 28 6 0 6.361364 -0.307420 0.665614 29 6 0 5.226184 0.239269 -1.407631 30 6 0 6.402984 0.149093 -0.656883 31 6 0 7.661386 0.522239 -1.245566 32 1 0 -1.530176 -1.985197 1.038821 33 1 0 -0.318852 1.128051 1.100278 34 1 0 -1.690826 0.404714 1.980778 35 1 0 -0.106673 -2.071767 -1.670559 36 1 0 -1.762970 -2.646169 -1.370747 37 1 0 -0.385892 -3.465416 -0.607126 38 1 0 -1.007180 1.226943 -1.351381 39 1 0 -2.700790 0.003005 -2.562547 40 1 0 -5.980664 -1.210157 0.947694 41 1 0 -5.109339 -0.338284 -3.166639 42 1 0 -3.640998 1.995457 2.317851 43 1 0 3.078618 -1.157031 3.234636 44 1 0 -3.084643 4.365033 -1.061739 45 1 0 5.127622 -1.037418 2.247903 46 1 0 3.095202 -0.057301 -1.403585 47 1 0 7.278737 -0.382199 1.238587 48 1 0 5.267627 0.592327 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542650 4.240034 6.293557 0.000000 5 N 4.969730 3.350232 6.052366 2.987908 0.000000 6 N 2.561670 5.332057 8.679637 3.081411 4.854358 7 N 5.886806 4.476609 6.310540 2.866060 1.348617 8 N 7.035481 4.485499 5.892167 4.818880 2.187283 9 N 9.349406 12.822056 15.728348 9.488531 11.195456 10 C 3.804278 2.866832 5.660345 1.405436 2.463545 11 C 2.836916 3.127213 6.347193 2.385509 3.818292 12 C 3.566907 2.870807 6.372483 2.404664 1.449709 13 C 4.982552 2.364634 4.128575 2.415933 2.829039 14 C 3.956150 4.172815 6.377735 2.799781 5.006341 15 C 1.746748 4.157366 7.813505 2.987874 4.299689 16 C 5.211775 1.353032 3.584286 3.724781 3.277186 17 C 6.212556 3.612753 3.610054 2.753478 3.645580 18 C 2.536693 6.244595 9.935618 4.328059 5.669015 19 C 6.519912 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605205 21 C 5.809626 3.367907 5.782845 4.225863 1.342880 22 C 1.716806 5.992024 10.115676 5.054759 5.811222 23 C 7.466646 3.589918 1.338451 4.991812 4.860081 24 C 3.983416 7.622743 11.090073 5.126005 6.662997 25 C 7.005413 4.981724 6.184925 4.081602 2.085482 26 C 4.705202 8.715017 12.394939 6.497350 7.808592 27 C 4.970297 8.032272 11.015268 4.836773 6.740858 28 C 6.079880 9.986993 13.495267 7.421592 8.845335 29 C 6.288640 9.395389 12.235314 6.015407 7.915665 30 C 6.759823 10.292419 13.422924 7.214647 8.892846 31 C 8.194243 11.690381 14.688104 8.451430 10.151097 32 H 2.793711 2.403869 6.051805 3.302107 4.047824 33 H 3.273669 3.865685 7.412433 2.531467 2.079010 34 H 3.199747 2.277827 6.434239 3.347908 2.061010 35 H 4.393194 4.995820 6.931922 2.490732 5.181117 36 H 4.824829 4.002499 5.448209 3.092613 5.134733 37 H 3.899070 4.710868 7.070242 3.825007 5.915946 38 H 5.158962 4.537572 6.337803 0.973316 2.544872 39 H 6.411974 4.488120 4.496153 2.343316 3.922848 40 H 6.935426 2.581013 2.606577 5.831134 4.981810 41 H 8.315986 5.190557 2.588100 4.773247 5.439620 42 H 5.661318 2.944494 5.835819 4.871674 2.129410 43 H 2.453881 6.796433 11.073647 6.086765 6.607554 44 H 7.963891 5.981780 6.604995 4.685681 3.126034 45 H 4.432968 8.691960 12.632991 6.992753 8.047748 46 H 4.894652 7.403091 10.085797 3.900436 6.063357 47 H 6.784592 10.851969 14.493272 8.464244 9.762369 48 H 7.113974 9.871684 12.354614 6.178095 8.226037 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611177 10.902681 12.985812 0.000000 10 C 3.205333 2.970248 4.412362 10.351129 0.000000 11 C 2.485347 4.469582 5.834886 10.037403 1.556069 12 C 3.566366 2.425563 3.601388 10.410764 1.547609 13 C 4.643621 3.297735 4.153458 11.780602 1.531774 14 C 2.987990 5.397709 6.898522 10.049442 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532861 16 C 5.508533 4.078377 4.235196 12.891531 2.562598 17 C 5.449509 3.635230 4.542440 12.150154 2.549900 18 C 1.380016 6.078975 7.825420 6.863330 4.397174 19 C 6.835043 4.971996 4.698920 14.184701 3.855128 20 C 6.786622 4.604021 4.979382 13.503172 3.841003 21 C 6.079019 2.198654 1.320684 12.456313 3.526884 22 C 2.314560 6.480221 7.924091 7.766403 4.755464 23 C 7.359869 5.167325 5.032524 14.436650 4.321898 24 C 2.458056 6.843439 8.752872 5.388561 5.513375 25 C 6.515965 1.322263 1.354851 12.049959 4.072488 26 C 3.737741 8.043837 9.864806 4.831551 6.804796 27 C 2.835346 6.651582 8.744740 4.834893 5.564806 28 C 4.874566 8.926781 10.836607 3.508616 7.905922 29 C 4.219616 7.691459 9.824771 3.511104 6.863622 30 C 5.067176 8.769292 10.818372 2.596150 7.931465 31 C 6.471571 9.923994 11.998189 1.157623 9.260204 32 H 3.327837 4.937879 5.917109 10.937142 2.141791 33 H 3.002250 2.717937 4.206454 9.429660 2.157012 34 H 3.964608 3.301471 3.915742 11.013544 2.200144 35 H 2.736643 5.324763 7.090381 9.246029 2.805020 36 H 4.026039 5.483468 6.792515 11.004289 2.764260 37 H 3.218079 6.405812 7.851963 10.085269 3.493645 38 H 3.784056 2.055599 4.157055 9.697105 1.936053 39 H 5.210008 3.597034 4.929399 11.436024 2.718803 40 H 7.577494 5.771726 5.173997 15.033766 4.716347 41 H 7.525436 5.224023 5.630744 13.908296 4.716928 42 H 6.375706 3.225888 2.152638 13.013004 3.915709 43 H 3.356719 7.309251 8.648334 7.730724 5.766026 44 H 7.252701 2.101676 2.149233 12.298723 4.911057 45 H 4.091025 8.444816 10.107058 5.636525 7.095202 46 H 2.457838 5.881240 8.038433 5.657045 4.774003 47 H 5.840958 9.887226 11.734318 3.484613 8.890311 48 H 4.855246 7.832886 10.030393 3.488476 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879073 3.857659 2.487736 0.000000 16 C 3.171768 3.063571 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395354 3.578472 4.884585 18 C 3.669232 4.397524 5.873517 4.266994 2.215827 19 C 4.443189 4.373029 2.449141 4.878718 5.823144 20 C 4.715152 4.820697 2.436212 4.643479 6.139191 21 C 4.798990 2.529501 3.432455 6.006839 5.383479 22 C 3.914182 4.486456 6.153445 4.777199 2.434962 23 C 5.054976 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536390 7.009760 5.305170 3.583005 25 C 5.598204 3.471375 4.013403 6.513575 6.174338 26 C 6.157035 6.686669 8.308597 6.563307 4.720354 27 C 5.212390 5.775197 7.007562 5.349929 4.119444 28 C 7.349311 7.819747 9.410524 7.634259 5.969769 29 C 6.575059 7.053775 8.279943 6.615466 5.505194 30 C 7.528948 7.979801 9.398251 7.657097 6.297704 31 C 8.912521 9.315677 10.705811 8.968467 7.718096 32 H 1.095536 2.816883 2.633992 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632270 34 H 2.720488 1.090097 2.898703 4.205174 3.013700 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440771 2.697629 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941543 2.862909 3.749466 6.235356 5.514698 43 H 4.949763 5.344534 7.149271 5.826940 3.494838 44 H 6.458265 4.454275 4.801497 7.240116 7.034435 45 H 6.335088 6.866028 8.578381 6.859852 4.841219 46 H 4.560331 5.158804 6.151009 4.602030 3.712582 47 H 8.289512 8.732499 10.400805 8.605182 6.867504 48 H 7.044918 7.487018 8.529246 6.954244 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765454 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394162 4.197574 6.839883 4.125330 4.818370 22 C 6.637255 7.242005 1.368108 7.991670 8.513459 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246084 9.113562 25 C 4.527230 4.172317 7.361967 5.128010 4.806493 26 C 9.113401 9.103343 2.508847 10.476016 10.470326 27 C 8.079067 7.506722 2.481873 9.378412 8.881034 28 C 10.306382 10.094895 3.779219 11.661053 11.474069 29 C 9.400935 8.676620 3.761310 10.682299 10.038917 30 C 10.435760 9.905005 4.267204 11.755365 11.279620 31 C 11.788894 11.129901 5.705714 13.093351 12.493638 32 H 2.764008 3.827941 4.316423 3.978456 4.790758 33 H 4.121786 4.472363 3.626676 5.449166 5.724481 34 H 2.942640 4.214241 4.642634 4.232654 5.214968 35 H 4.577628 3.786324 4.055880 5.598623 4.952849 36 H 3.417951 2.943273 5.331436 4.193482 3.797783 37 H 4.595761 4.579259 4.296016 5.552202 5.533387 38 H 3.969430 2.874381 4.901450 5.023336 4.187871 39 H 3.352741 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323650 4.700005 7.061390 3.989026 5.211868 43 H 7.551025 8.276478 2.211950 8.896369 9.535870 44 H 5.402228 4.693561 8.106444 5.875233 5.211915 45 H 9.239816 9.497021 2.735936 10.604702 10.837895 46 H 7.305302 6.537650 2.666694 8.560533 7.901787 47 H 11.245058 11.129997 4.657203 12.608257 12.507579 48 H 9.738724 8.758995 4.631821 10.965085 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763853 8.815012 0.000000 24 C 7.894088 2.538500 9.762657 0.000000 25 C 2.088158 7.684521 5.228545 8.128329 0.000000 26 C 8.980096 3.028771 11.066723 1.400548 9.295066 27 C 8.047133 3.765218 9.704330 1.400289 7.931188 28 C 10.048155 4.410189 12.167557 2.421230 10.159180 29 C 9.221502 4.947470 10.938258 2.420434 8.923971 30 C 10.157332 5.207353 12.109941 2.792413 9.990669 31 C 11.415348 6.621860 13.386673 4.230940 11.103749 32 H 4.775939 4.234028 4.824287 5.696455 5.927206 33 H 3.249914 3.800393 6.104908 4.647109 3.886485 34 H 2.646205 4.410893 5.194185 5.927454 4.133392 35 H 6.317105 4.857267 5.723637 4.842779 6.503513 36 H 5.993546 5.800004 4.322664 6.365262 6.457590 37 H 6.880161 4.686026 5.939097 5.334320 7.534553 38 H 3.771898 5.611246 5.075617 5.596460 3.255610 39 H 4.695352 7.212740 3.374477 7.350503 4.263939 40 H 4.572076 8.505805 2.162048 9.972979 5.820627 41 H 5.659588 9.383923 2.139944 9.782490 5.328596 42 H 1.081186 6.830474 4.884091 8.231082 3.149097 43 H 7.528457 1.079716 9.783713 2.942529 8.467939 44 H 3.131976 8.537494 5.763335 8.743882 1.080287 45 H 9.133776 2.734613 11.312906 2.160692 9.671313 46 H 7.397607 4.023475 8.789963 2.144554 7.166127 47 H 10.926214 5.077213 13.163928 3.406425 11.098883 48 H 9.545815 5.889416 11.089654 3.405707 9.021123 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755041 4.908991 6.846517 6.150363 7.016341 34 H 6.962533 6.385362 8.189906 7.704136 8.516593 35 H 6.162568 4.636100 7.099727 5.818022 6.952366 36 H 7.643252 6.328621 8.696052 7.561441 8.660595 37 H 6.466088 5.532113 7.557663 6.772067 7.691293 38 H 6.936981 5.226518 7.792175 6.311379 7.520281 39 H 8.741370 6.936246 9.624969 8.014149 9.302236 40 H 11.144688 10.212320 12.378213 11.543043 12.560930 41 H 11.163373 9.420714 12.093971 10.500034 11.792794 42 H 9.247435 8.547069 10.396172 9.777032 10.636714 43 H 2.923154 4.302698 4.254190 5.302107 5.282167 44 H 9.916580 8.402494 10.679074 9.285011 10.390050 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341167 0.000000 34 H 9.893785 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238088 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532749 1.778523 37 H 9.003760 2.491902 4.900985 4.835080 1.775137 38 H 8.697808 4.037875 2.548373 3.499531 3.434280 39 H 10.458430 4.277047 4.511723 4.671531 3.439442 40 H 13.925413 4.518388 6.127529 4.698700 6.488559 41 H 12.943046 5.762692 6.580690 6.223679 5.501807 42 H 11.942036 4.683706 3.643012 2.539145 6.703819 43 H 6.625249 5.171890 4.617346 5.172891 5.919777 44 H 11.413940 6.866888 4.775141 5.184956 7.118382 45 H 4.588771 6.832748 5.972468 6.974405 6.619824 46 H 4.605526 5.574609 4.396607 5.879918 3.792276 47 H 2.671226 8.955806 7.747473 9.034552 8.115544 48 H 2.672554 8.056061 6.631176 8.241819 6.046506 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415215 0.000000 40 H 5.022573 6.229377 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751084 2.506494 4.295010 42 H 6.219119 6.998025 4.581581 5.354638 4.198491 43 H 6.846025 5.664857 6.588523 8.267683 9.343635 44 H 7.141377 8.294930 3.774567 4.628937 6.596022 45 H 7.947513 6.666723 7.464448 9.246997 11.185455 46 H 5.505012 4.936356 4.299017 5.911037 9.446107 47 H 9.679186 8.465188 8.829139 10.685877 13.288410 48 H 7.813023 7.194275 6.398719 7.991247 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425416 7.478765 0.000000 44 H 5.536352 4.164859 9.324046 0.000000 45 H 11.601785 9.278574 2.277359 10.372151 0.000000 46 H 8.396535 7.964880 4.766842 7.606865 4.292403 47 H 13.148093 11.227586 4.714400 11.628730 2.464817 48 H 10.444481 10.192799 6.321582 9.266674 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960069623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2498 998. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000066 -0.000002984 -0.000001669 2 9 -0.000000064 -0.000002281 -0.000001221 3 9 0.000000032 0.000001154 -0.000001410 4 8 0.000000009 0.000001459 0.000000382 5 7 -0.000000354 -0.000001087 0.000001995 6 7 0.000000094 -0.000000074 -0.000001105 7 7 -0.000000114 0.000000347 0.000003544 8 7 -0.000000699 -0.000001188 0.000003781 9 7 0.000000080 0.000002597 0.000001488 10 6 -0.000000119 0.000000040 -0.000000097 11 6 0.000000079 -0.000000454 -0.000001699 12 6 -0.000000129 -0.000001106 0.000001086 13 6 -0.000000041 0.000000281 -0.000000462 14 6 0.000000226 0.000001010 -0.000002742 15 6 -0.000000131 -0.000001041 -0.000001317 16 6 0.000000124 -0.000000783 -0.000001005 17 6 0.000000246 0.000001775 -0.000000182 18 6 0.000000078 -0.000001109 -0.000000667 19 6 0.000000146 -0.000000607 -0.000001154 20 6 0.000000137 0.000002126 -0.000000708 21 6 0.000000134 -0.000002045 0.000002984 22 6 -0.000000078 -0.000002587 -0.000001132 23 6 0.000000137 0.000000869 -0.000001034 24 6 -0.000000033 -0.000000318 -0.000000362 25 6 0.000000026 0.000000057 0.000003829 26 6 0.000000005 -0.000001047 -0.000000309 27 6 0.000000098 0.000001194 0.000000205 28 6 0.000000122 -0.000000290 -0.000000177 29 6 0.000000264 0.000002041 0.000000767 30 6 0.000000111 0.000001195 0.000000630 31 6 -0.000000381 0.000001790 0.000001349 32 1 0.000000086 -0.000001320 -0.000002287 33 1 -0.000000226 -0.000001317 0.000001446 34 1 -0.000000136 -0.000002404 0.000000427 35 1 0.000000220 0.000001874 -0.000002268 36 1 0.000000259 0.000001436 -0.000002995 37 1 0.000000274 0.000000639 -0.000003859 38 1 0.000000044 0.000001426 0.000001439 39 1 0.000000087 0.000002728 -0.000000028 40 1 0.000000012 -0.000001539 -0.000001594 41 1 0.000000164 0.000003258 -0.000000568 42 1 -0.000000343 -0.000002977 0.000002214 43 1 -0.000000125 -0.000003523 -0.000001071 44 1 -0.000000291 0.000001022 0.000004918 45 1 -0.000000066 -0.000002280 -0.000000808 46 1 0.000000044 0.000001871 0.000000241 47 1 -0.000000120 -0.000000988 0.000000037 48 1 0.000000046 0.000003159 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000144 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= -9.09D-12 DEPred=-2.82D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.77549605D-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= 2.99135043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61870 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.680238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742435 -1.575260 2.611126 2 9 0 -3.549018 -0.892836 1.752687 3 9 0 -6.948395 -0.977035 -1.461338 4 8 0 -0.786717 0.285436 -1.240514 5 7 0 -2.176584 2.001769 0.771957 6 7 0 1.562170 -1.048758 0.241952 7 7 0 -1.970183 2.735674 -0.340495 8 7 0 -3.793295 3.474979 0.761648 9 7 0 8.674542 0.822529 -1.718265 10 6 0 -1.503632 -0.190082 -0.129134 11 6 0 -0.871353 -1.552352 0.278046 12 6 0 -1.367125 0.826959 1.029351 13 6 0 -2.977644 -0.400922 -0.488528 14 6 0 -0.777681 -2.496304 -0.923282 15 6 0 0.491065 -1.368081 0.895021 16 6 0 -3.933642 -0.747354 0.463659 17 6 0 -3.427248 -0.257153 -1.801615 18 6 0 2.658351 -0.942784 1.073579 19 6 0 -5.271759 -0.946256 0.173243 20 6 0 -4.761797 -0.448895 -2.146727 21 6 0 -3.273851 2.445860 1.406084 22 6 0 2.401175 -1.189148 2.394520 23 6 0 -5.660462 -0.789925 -1.148816 24 6 0 3.961485 -0.574992 0.488681 25 6 0 -2.963046 3.608039 -0.300709 26 6 0 5.147309 -0.667956 1.228082 27 6 0 4.015773 -0.122082 -0.835229 28 6 0 6.361381 -0.307483 0.665585 29 6 0 5.226180 0.239312 -1.407620 30 6 0 6.402989 0.149081 -0.656895 31 6 0 7.661390 0.522220 -1.245583 32 1 0 -1.530170 -1.985183 1.038845 33 1 0 -0.318866 1.128068 1.100301 34 1 0 -1.690845 0.404729 1.980792 35 1 0 -0.106672 -2.071763 -1.670537 36 1 0 -1.762968 -2.646164 -1.370719 37 1 0 -0.385888 -3.465407 -0.607097 38 1 0 -1.007169 1.226955 -1.351361 39 1 0 -2.700779 0.003023 -2.562536 40 1 0 -5.980663 -1.210176 0.947683 41 1 0 -5.109323 -0.338271 -3.166641 42 1 0 -3.641070 1.995427 2.317799 43 1 0 3.078636 -1.157014 3.234640 44 1 0 -3.084651 4.365017 -1.061772 45 1 0 5.127646 -1.037519 2.247864 46 1 0 3.095191 -0.057210 -1.403553 47 1 0 7.278761 -0.382307 1.238540 48 1 0 5.267614 0.592409 -2.431943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429355 0.000000 3 F 8.723055 4.678975 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969743 3.350246 6.052360 2.987904 0.000000 6 N 2.561670 5.332061 8.679635 3.081404 4.854369 7 N 5.886808 4.476630 6.310554 2.866059 1.348617 8 N 7.035505 4.485492 5.892093 4.818854 2.187284 9 N 9.349403 12.822067 15.728338 9.488526 11.195479 10 C 3.804281 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127205 6.347195 2.385509 3.818292 12 C 3.566918 2.870812 6.372480 2.404665 1.449709 13 C 4.982560 2.364633 4.128575 2.415933 2.829036 14 C 3.956148 4.172796 6.377727 2.799785 5.006339 15 C 1.746747 4.157369 7.813508 2.987868 4.299696 16 C 5.211788 1.353031 3.584285 3.724782 3.277191 17 C 6.212563 3.612753 3.610055 2.753478 3.645568 18 C 2.536693 6.244606 9.935620 4.328053 5.669035 19 C 6.519927 2.337805 2.341775 4.861211 4.316181 20 C 7.362230 4.107718 2.351574 4.142671 4.605193 21 C 5.809654 3.367899 5.782785 4.225843 1.342881 22 C 1.716806 5.992040 10.115686 5.054753 5.811243 23 C 7.466659 3.589918 1.338451 4.991813 4.860075 24 C 3.983415 7.622755 11.090072 5.126000 6.663020 25 C 7.005423 4.981734 6.184899 4.081585 2.085483 26 C 4.705202 8.715038 12.394941 6.497352 7.808642 27 C 4.970295 8.032274 11.015259 4.836759 6.740851 28 C 6.079880 9.987013 13.495267 7.421594 8.845383 29 C 6.288638 9.395392 12.235304 6.015395 7.915663 30 C 6.759821 10.292430 13.422918 7.214643 8.892870 31 C 8.194240 11.690391 14.688095 8.451426 10.151121 32 H 2.793713 2.403859 6.051813 3.302108 4.047823 33 H 3.273672 3.865688 7.412430 2.531468 2.079009 34 H 3.199769 2.277831 6.434234 3.347909 2.061010 35 H 4.393192 4.995806 6.931910 2.490736 5.181117 36 H 4.824828 4.002474 5.448197 3.092620 5.134727 37 H 3.899067 4.710848 7.070235 3.825010 5.915944 38 H 5.158955 4.537578 6.337810 0.973316 2.544867 39 H 6.411979 4.488119 4.496153 2.343316 3.922832 40 H 6.935443 2.581014 2.606577 5.831135 4.981816 41 H 8.315996 5.190556 2.588100 4.773248 5.439605 42 H 5.661356 2.944467 5.835736 4.871652 2.129410 43 H 2.453882 6.796453 11.073661 6.086758 6.607576 44 H 7.963897 5.981792 6.604975 4.685663 3.126034 45 H 4.432968 8.691986 12.632996 6.992759 8.047816 46 H 4.894649 7.403083 10.085784 3.900410 6.063320 47 H 6.784592 10.851994 14.493275 8.464250 9.762431 48 H 7.113971 9.871681 12.354599 6.178079 8.226017 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611176 10.902685 12.985855 0.000000 10 C 3.205335 2.970251 4.412338 10.351132 0.000000 11 C 2.485347 4.469585 5.834867 10.037402 1.556069 12 C 3.566382 2.425562 3.601386 10.410787 1.547610 13 C 4.643620 3.297746 4.153413 11.780599 1.531773 14 C 2.987987 5.397712 6.898489 10.049436 2.544864 15 C 1.294501 4.942170 6.467516 8.865514 2.532862 16 C 5.508534 4.078396 4.235161 12.891533 2.562597 17 C 5.449505 3.635234 4.542370 12.150143 2.549900 18 C 1.380016 6.078979 7.825450 6.863329 4.397178 19 C 6.835043 4.972015 4.698872 14.184700 3.855128 20 C 6.786618 4.604027 4.979301 13.503159 3.841003 21 C 6.079034 2.198655 1.320684 12.456358 3.526863 22 C 2.314560 6.480225 7.924129 7.766400 4.755469 23 C 7.359867 5.167339 5.032454 14.436641 4.321898 24 C 2.458056 6.843445 8.752908 5.388560 5.513380 25 C 6.515966 1.322263 1.354852 12.049978 4.072475 26 C 3.737737 8.043869 9.864881 4.831550 6.804808 27 C 2.835350 6.651556 8.744737 4.834891 5.564802 28 C 4.874564 8.926811 10.836683 3.508616 7.905933 29 C 4.219619 7.691438 9.824775 3.511102 6.863619 30 C 5.067176 8.769298 10.818414 2.596149 7.931470 31 C 6.471570 9.923999 11.998232 1.157623 9.260208 32 H 3.327837 4.937883 5.917090 10.937141 2.141791 33 H 3.002271 2.717929 4.206464 9.429690 2.157013 34 H 3.964630 3.301471 3.915744 11.013574 2.200145 35 H 2.736638 5.324766 7.090350 9.246022 2.805021 36 H 4.026035 5.483473 6.792467 11.004283 2.764258 37 H 3.218076 6.405815 7.851933 10.085261 3.493644 38 H 3.784048 2.055597 4.157033 9.697098 1.936054 39 H 5.210003 3.597029 4.929328 11.436009 2.718804 40 H 7.577496 5.771749 5.173961 15.033768 4.716348 41 H 7.525431 5.224025 5.630654 13.908277 4.716928 42 H 6.375728 3.225888 2.152639 13.013062 3.915683 43 H 3.356720 7.309254 8.648381 7.730719 5.766031 44 H 7.252697 2.101675 2.149234 12.298733 4.911045 45 H 4.091017 8.444866 10.107159 5.636527 7.095217 46 H 2.457846 5.881183 8.038390 5.657043 4.773989 47 H 5.840955 9.887271 11.734416 3.484613 8.890326 48 H 4.855251 7.832844 10.030370 3.488473 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543889 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069116 0.000000 15 C 1.506916 2.879082 3.857661 2.487735 0.000000 16 C 3.171764 3.063573 1.393057 3.865556 4.488809 17 C 3.540498 3.665212 1.395353 3.578474 4.884586 18 C 3.669231 4.397545 5.873519 4.266988 2.215827 19 C 4.443186 4.373028 2.449141 4.878704 5.823146 20 C 4.715156 4.820693 2.436212 4.643478 6.139193 21 C 4.798975 2.529500 3.432413 6.006813 5.383486 22 C 3.914183 4.486475 6.153452 4.777195 2.434962 23 C 5.054977 5.078530 2.790128 5.177272 6.507904 24 C 4.935173 5.536414 7.009761 5.305164 3.583005 25 C 5.598193 3.471373 4.013385 6.513557 6.174336 26 C 6.157030 6.686712 8.308605 6.563286 4.720351 27 C 5.212394 5.775200 7.007556 5.349942 4.119447 28 C 7.349308 7.819788 9.410531 7.634241 5.969767 29 C 6.575062 7.053781 8.279937 6.615476 5.505197 30 C 7.528947 7.979826 9.398251 7.657091 6.297704 31 C 8.912520 9.315701 10.705810 8.968460 7.718095 32 H 1.095536 2.816881 2.633996 2.162736 2.118228 33 H 2.857621 1.092954 3.454170 4.176299 2.632279 34 H 2.720492 1.090097 2.898701 4.205176 3.013716 35 H 2.156734 4.157009 3.525810 1.090357 2.726636 36 H 2.170214 4.240237 2.700891 1.092451 3.442054 37 H 2.163084 4.697360 4.015261 1.092078 2.724734 38 H 3.224586 2.440769 2.697635 3.754806 3.745016 39 H 3.719528 3.919076 2.131040 3.554166 4.901274 40 H 5.164353 5.043939 3.425743 5.676765 6.473868 41 H 5.594662 5.741790 3.423487 5.334125 6.994422 42 H 4.941524 2.862907 3.749412 6.235323 5.514709 43 H 4.949763 5.344552 7.149279 5.826937 3.494838 44 H 6.458255 4.454273 4.801483 7.240098 7.034430 45 H 6.335079 6.866083 8.578393 6.859818 4.841213 46 H 4.560340 5.158784 6.150995 4.602062 3.712587 47 H 8.289506 8.732550 10.400815 8.605156 6.867502 48 H 7.044925 7.487011 8.529235 6.954265 6.142283 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394128 4.197517 6.839918 4.125286 4.818305 22 C 6.637267 7.242009 1.368108 7.991683 8.513465 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742084 1.474970 9.246088 9.113558 25 C 4.527225 4.172279 7.361980 5.128001 4.806454 26 C 9.113414 9.103343 2.508847 10.476026 10.470325 27 C 8.079064 7.506711 2.481873 9.378407 8.881023 28 C 10.306394 10.094893 3.779219 11.661062 11.474065 29 C 9.400933 8.676608 3.761309 10.682295 10.038904 30 C 10.435764 9.904998 4.267203 11.755366 11.279611 31 C 11.788897 11.129892 5.705712 13.093351 12.493627 32 H 2.764008 3.827951 4.316423 3.978458 4.790769 33 H 4.121787 4.472359 3.626701 5.449166 5.724478 34 H 2.942639 4.214236 4.642664 4.232652 5.214963 35 H 4.577614 3.786320 4.055874 5.598608 4.952842 36 H 3.417930 2.943276 5.331431 4.193461 3.797783 37 H 4.595747 4.579262 4.296009 5.552187 5.533388 38 H 3.969437 2.874385 4.901442 5.023344 4.187877 39 H 3.352741 1.083720 6.544933 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323595 4.699937 7.061435 3.988956 5.211788 43 H 7.551040 8.276482 2.211949 8.896385 9.535876 44 H 5.402227 4.693527 8.106451 5.875229 5.211880 45 H 9.239833 9.497024 2.735935 10.604716 10.837896 46 H 7.305291 6.537633 2.666693 8.560522 7.901771 47 H 11.245074 11.129997 4.657203 12.608269 12.507578 48 H 9.738716 8.758979 4.631820 10.965075 10.087356 21 22 23 24 25 21 C 0.000000 22 C 6.811476 0.000000 23 C 4.763794 8.815022 0.000000 24 C 7.894129 2.538500 9.762656 0.000000 25 C 2.088158 7.684539 5.228521 8.128347 0.000000 26 C 8.980171 3.028774 11.066726 1.400548 9.295117 27 C 8.047138 3.765214 9.704322 1.400289 7.931168 28 C 10.048230 4.410190 12.167559 2.421230 10.159230 29 C 9.221513 4.947466 10.938249 2.420434 8.923956 30 C 10.157377 5.207351 12.109937 2.792412 9.990689 31 C 11.415394 6.621857 13.386666 4.230939 11.103770 32 H 4.775922 4.234029 4.824295 5.696455 5.927198 33 H 3.249925 3.800410 6.104906 4.647139 3.886486 34 H 2.646208 4.410923 5.194180 5.927485 4.133394 35 H 6.317083 4.857262 5.723625 4.842772 6.503495 36 H 5.993506 5.800001 4.322652 6.365256 6.457566 37 H 6.880138 4.686020 5.939090 5.334312 7.534537 38 H 3.771880 5.611238 5.075624 5.596454 3.255593 39 H 4.695296 7.212740 3.374476 7.350496 4.263893 40 H 4.572042 8.505821 2.162047 9.972986 5.820627 41 H 5.659519 9.383927 2.139944 9.782483 5.328549 42 H 1.081186 6.830529 4.884010 8.231134 3.149098 43 H 7.528507 1.079716 9.783725 2.942527 8.467960 44 H 3.131976 8.537506 5.763315 8.743892 1.080287 45 H 9.133875 2.734619 11.312913 2.160691 9.671387 46 H 7.397575 4.023469 8.789950 2.144554 7.166069 47 H 10.926308 5.077216 13.163932 3.406425 11.098953 48 H 9.545803 5.889411 11.089640 3.405707 9.021083 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724787 2.455808 2.456937 1.438527 32 H 6.808790 6.143352 8.076544 7.522090 8.388422 33 H 5.755093 4.908996 6.846567 6.150373 7.016373 34 H 6.962584 6.385373 8.189954 7.704150 8.516624 35 H 6.162546 4.636113 7.099708 5.818033 6.952359 36 H 7.643232 6.328632 8.696034 7.561450 8.660589 37 H 6.466056 5.532132 7.557635 6.772082 7.691285 38 H 6.936989 5.226494 7.792182 6.311359 7.520275 39 H 8.741366 6.936232 9.624963 8.014134 9.302225 40 H 11.144702 10.212319 12.378226 11.543041 12.560935 41 H 11.163367 9.420700 12.093963 10.500018 11.792780 42 H 9.247524 8.547085 10.396260 9.777055 10.636772 43 H 2.923159 4.302690 4.254193 5.302099 5.282163 44 H 9.916624 8.402465 10.679117 9.284986 10.390061 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339946 3.341163 0.000000 34 H 9.893816 2.573860 1.783483 0.000000 35 H 8.200739 3.061796 4.238100 4.687730 0.000000 36 H 9.943483 2.509400 4.736687 4.532744 1.778523 37 H 9.003751 2.491900 4.900991 4.835083 1.775137 38 H 8.697802 4.037876 2.548369 3.499530 3.434284 39 H 10.458417 4.277059 4.511719 4.671526 3.439446 40 H 13.925416 4.518388 6.127530 4.698699 6.488542 41 H 12.943030 5.762705 6.580686 6.223673 5.501803 42 H 11.942095 4.683682 3.643028 2.539148 6.703792 43 H 6.625244 5.171892 4.617361 5.172922 5.919773 44 H 11.413951 6.866881 4.775141 5.184957 7.118363 45 H 4.588771 6.832737 5.972533 6.974469 6.619789 46 H 4.605526 5.574617 4.396585 5.879908 3.792312 47 H 2.671225 8.955800 7.747533 9.034611 8.115516 48 H 2.672553 8.056068 6.631172 8.241821 6.046528 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946220 4.791469 0.000000 39 H 3.052558 4.605699 2.415216 0.000000 40 H 5.022549 6.229358 5.996736 4.954909 0.000000 41 H 4.444074 6.216195 4.751088 2.506493 4.295010 42 H 6.219067 6.997995 4.581562 5.354576 4.198429 43 H 6.846023 5.664852 6.588514 8.267682 9.343656 44 H 7.141355 8.294914 3.774550 4.628892 6.596027 45 H 7.947480 6.666671 7.464463 9.246994 11.185473 46 H 5.505041 4.936402 4.298973 5.911019 9.446098 47 H 9.679160 8.465148 8.829153 10.685872 13.288427 48 H 7.813043 7.194305 6.398689 7.991228 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138484 0.000000 43 H 10.425421 7.478832 0.000000 44 H 5.536306 4.164860 9.324060 0.000000 45 H 11.601781 9.278686 2.277377 10.372218 0.000000 46 H 8.396519 7.964860 4.766831 7.606797 4.292403 47 H 13.148086 11.227694 4.714407 11.628793 2.464819 48 H 10.444461 10.192799 6.321572 9.266622 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890467 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5965751553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000208 -0.000002876 -0.000001591 2 9 -0.000000045 -0.000002287 -0.000000925 3 9 0.000000120 0.000001145 -0.000001395 4 8 -0.000000041 0.000001218 0.000000444 5 7 -0.000000642 -0.000001185 0.000002172 6 7 -0.000000187 -0.000000256 -0.000000666 7 7 -0.000000206 -0.000000012 0.000002960 8 7 0.000000040 -0.000001096 0.000004080 9 7 -0.000000070 0.000002379 0.000001610 10 6 0.000000199 0.000000012 -0.000000233 11 6 0.000000066 -0.000000232 -0.000001697 12 6 0.000000247 -0.000001328 0.000000999 13 6 -0.000000109 0.000000317 -0.000000468 14 6 0.000000174 0.000000925 -0.000002826 15 6 0.000000341 -0.000000973 -0.000001675 16 6 0.000000278 -0.000000759 -0.000001036 17 6 0.000000026 0.000001824 -0.000000451 18 6 0.000000028 -0.000000911 -0.000000854 19 6 -0.000000248 -0.000000607 -0.000001448 20 6 0.000000264 0.000002107 -0.000000705 21 6 -0.000000173 -0.000001599 0.000002576 22 6 -0.000000021 -0.000002762 -0.000001143 23 6 0.000000153 0.000000915 -0.000000893 24 6 0.000000054 -0.000000358 -0.000000275 25 6 -0.000000429 0.000000119 0.000004361 26 6 -0.000000017 -0.000000952 -0.000000457 27 6 0.000000028 0.000001211 0.000000086 28 6 -0.000000294 -0.000000456 0.000000308 29 6 -0.000000095 0.000001882 0.000000706 30 6 0.000000051 0.000001112 0.000000595 31 6 0.000000327 0.000002328 0.000000944 32 1 0.000000056 -0.000001320 -0.000002187 33 1 -0.000000087 -0.000001269 0.000001485 34 1 -0.000000246 -0.000002457 0.000000509 35 1 0.000000247 0.000001898 -0.000002255 36 1 0.000000272 0.000001377 -0.000002998 37 1 0.000000298 0.000000654 -0.000003899 38 1 -0.000000038 0.000001480 0.000001515 39 1 0.000000153 0.000002724 0.000000004 40 1 0.000000074 -0.000001531 -0.000001528 41 1 0.000000195 0.000003234 -0.000000527 42 1 -0.000000326 -0.000002916 0.000002104 43 1 -0.000000066 -0.000003509 -0.000001006 44 1 -0.000000295 0.000000970 0.000005001 45 1 -0.000000031 -0.000002204 -0.000000712 46 1 0.000000093 0.000001801 0.000000226 47 1 0.000000011 -0.000000925 0.000000149 48 1 0.000000081 0.000003149 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000097 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= -2.73D-12 DEPred=-5.68D-11 R= 4.80D-02 Trust test= 4.80D-02 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.54184950D-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= 2.99135054D-03 Quartic linear search produced a step of -0.49549. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 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0.00000 0.00000 -3.14016 D83 3.13371 0.00000 0.00000 -0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 -0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 -0.00000 0.00000 -0.00000 0.00676 D89 -2.95243 -0.00000 -0.00002 -0.00000 -0.00003 -2.95246 D90 0.18959 -0.00000 -0.00002 -0.00000 -0.00003 0.18956 D91 0.19924 -0.00000 -0.00002 -0.00000 -0.00003 0.19921 D92 -2.94192 -0.00000 -0.00002 -0.00000 -0.00003 -2.94195 D93 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 -0.00000 0.00000 0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11790 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.055295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575273 2.611117 2 9 0 -3.549017 -0.892830 1.752686 3 9 0 -6.948401 -0.977037 -1.461332 4 8 0 -0.786722 0.285432 -1.240525 5 7 0 -2.176579 2.001766 0.771955 6 7 0 1.562168 -1.048759 0.241948 7 7 0 -1.970188 2.735668 -0.340500 8 7 0 -3.793267 3.475002 0.761680 9 7 0 8.674542 0.822535 -1.718255 10 6 0 -1.503633 -0.190086 -0.129142 11 6 0 -0.871355 -1.552356 0.278035 12 6 0 -1.367121 0.826954 1.029344 13 6 0 -2.977647 -0.400924 -0.488532 14 6 0 -0.777681 -2.496306 -0.923295 15 6 0 0.491062 -1.368087 0.895012 16 6 0 -3.933643 -0.747351 0.463658 17 6 0 -3.427254 -0.257160 -1.801618 18 6 0 2.658347 -0.942786 1.073577 19 6 0 -5.271761 -0.946253 0.173245 20 6 0 -4.761803 -0.448902 -2.146727 21 6 0 -3.273826 2.445874 1.406105 22 6 0 2.401169 -1.189158 2.394516 23 6 0 -5.660466 -0.789927 -1.148813 24 6 0 3.961482 -0.574991 0.488682 25 6 0 -2.963036 3.608049 -0.300694 26 6 0 5.147301 -0.667927 1.228094 27 6 0 4.015775 -0.122107 -0.835236 28 6 0 6.361373 -0.307452 0.665599 29 6 0 5.226183 0.239290 -1.407625 30 6 0 6.402987 0.149086 -0.656889 31 6 0 7.661389 0.522228 -1.245575 32 1 0 -1.530173 -1.985189 1.038833 33 1 0 -0.318861 1.128061 1.100291 34 1 0 -1.690839 0.404722 1.980785 35 1 0 -0.106673 -2.071762 -1.670549 36 1 0 -1.762968 -2.646166 -1.370733 37 1 0 -0.385887 -3.465409 -0.607112 38 1 0 -1.007176 1.226951 -1.351371 39 1 0 -2.700785 0.003012 -2.562541 40 1 0 -5.980664 -1.210170 0.947688 41 1 0 -5.109331 -0.338283 -3.166641 42 1 0 -3.641034 1.995446 2.317826 43 1 0 3.078628 -1.157030 3.234637 44 1 0 -3.084646 4.365029 -1.061755 45 1 0 5.127634 -1.037467 2.247884 46 1 0 3.095197 -0.057255 -1.403569 47 1 0 7.278749 -0.382254 1.238563 48 1 0 5.267621 0.592367 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429350 0.000000 3 F 8.723049 4.678976 0.000000 4 O 4.542650 4.240034 6.293558 0.000000 5 N 4.969742 3.350239 6.052365 2.987906 0.000000 6 N 2.561670 5.332059 8.679636 3.081408 4.854363 7 N 5.886812 4.476620 6.310550 2.866059 1.348617 8 N 7.035498 4.485500 5.892139 4.818868 2.187283 9 N 9.349405 12.822063 15.728344 9.488531 11.195471 10 C 3.804282 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127210 6.347194 2.385509 3.818292 12 C 3.566918 2.870810 6.372482 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829038 14 C 3.956148 4.172806 6.377730 2.799783 5.006340 15 C 1.746748 4.157368 7.813506 2.987871 4.299693 16 C 5.211783 1.353031 3.584286 3.724781 3.277189 17 C 6.212561 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244602 9.935619 4.328058 5.669028 19 C 6.519921 2.337805 2.341775 4.861211 4.316181 20 C 7.362225 4.107718 2.351574 4.142671 4.605200 21 C 5.809645 3.367907 5.782821 4.225854 1.342880 22 C 1.716806 5.992034 10.115682 5.054759 5.811238 23 C 7.466653 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622750 11.090074 5.126004 6.663011 25 C 7.005423 4.981732 6.184919 4.081594 2.085482 26 C 4.705203 8.715029 12.394941 6.497353 7.808620 27 C 4.970296 8.032275 11.015265 4.836768 6.740857 28 C 6.079881 9.987004 13.495268 7.421595 8.845362 29 C 6.288639 9.395392 12.235310 6.015403 7.915667 30 C 6.759823 10.292426 13.422922 7.214647 8.892861 31 C 8.194242 11.690387 14.688100 8.451430 10.151112 32 H 2.793712 2.403865 6.051809 3.302107 4.047824 33 H 3.273675 3.865686 7.412432 2.531469 2.079010 34 H 3.199764 2.277827 6.434235 3.347908 2.061010 35 H 4.393192 4.995814 6.931914 2.490733 5.181117 36 H 4.824827 4.002487 5.448202 3.092617 5.134731 37 H 3.899065 4.710860 7.070238 3.825008 5.915945 38 H 5.158961 4.537576 6.337808 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343316 3.922840 40 H 6.935435 2.581013 2.606577 5.831135 4.981814 41 H 8.315992 5.190556 2.588100 4.773247 5.439614 42 H 5.661343 2.944484 5.835783 4.871664 2.129410 43 H 2.453882 6.796445 11.073655 6.086765 6.607572 44 H 7.963898 5.981789 6.604993 4.685672 3.126034 45 H 4.432968 8.691974 12.632995 6.992758 8.047785 46 H 4.894650 7.403088 10.085792 3.900425 6.063340 47 H 6.784592 10.851983 14.493274 8.464249 9.762403 48 H 7.113973 9.871683 12.354607 6.178089 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611176 10.902686 12.985835 0.000000 10 C 3.205334 2.970249 4.412353 10.351132 0.000000 11 C 2.485347 4.469583 5.834879 10.037402 1.556069 12 C 3.566374 2.425563 3.601387 10.410779 1.547609 13 C 4.643621 3.297741 4.153441 11.780602 1.531774 14 C 2.987989 5.397710 6.898508 10.049437 2.544864 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508534 4.078388 4.235185 12.891533 2.562598 17 C 5.449506 3.635234 4.542411 12.150150 2.549900 18 C 1.380016 6.078979 7.825436 6.863329 4.397178 19 C 6.835043 4.972008 4.698904 14.184702 3.855128 20 C 6.786620 4.604026 4.979350 13.503167 3.841003 21 C 6.079026 2.198654 1.320684 12.456338 3.526876 22 C 2.314560 6.480227 7.924114 7.766402 4.755469 23 C 7.359868 5.167334 5.032498 14.436647 4.321898 24 C 2.458056 6.843444 8.752891 5.388561 5.513379 25 C 6.515965 1.322263 1.354852 12.049971 4.072483 26 C 3.737739 8.043855 9.864844 4.831550 6.804803 27 C 2.835348 6.651571 8.744739 4.834892 5.564805 28 C 4.874565 8.926798 10.836646 3.508616 7.905929 29 C 4.219617 7.691451 9.824774 3.511103 6.863622 30 C 5.067176 8.769297 10.818394 2.596150 7.931469 31 C 6.471570 9.923999 11.998212 1.157623 9.260208 32 H 3.327837 4.937881 5.917102 10.937141 2.141791 33 H 3.002260 2.717934 4.206458 9.429679 2.157013 34 H 3.964620 3.301471 3.915743 11.013563 2.200144 35 H 2.736642 5.324763 7.090367 9.246024 2.805020 36 H 4.026038 5.483471 6.792496 11.004285 2.764260 37 H 3.218077 6.405814 7.851951 10.085261 3.493644 38 H 3.784051 2.055597 4.157045 9.697103 1.936054 39 H 5.210005 3.597033 4.929369 11.436018 2.718803 40 H 7.577495 5.771739 5.173987 15.033768 4.716348 41 H 7.525433 5.224027 5.630707 13.908288 4.716928 42 H 6.375717 3.225888 2.152638 13.013035 3.915698 43 H 3.356720 7.309259 8.648363 7.730723 5.766032 44 H 7.252697 2.101676 2.149234 12.298730 4.911053 45 H 4.091022 8.444843 10.107109 5.636526 7.095211 46 H 2.457841 5.881213 8.038412 5.657044 4.773997 47 H 5.840957 9.887251 11.734368 3.484613 8.890320 48 H 4.855248 7.832867 10.030382 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171766 3.063572 1.393056 3.865563 4.488808 17 C 3.540495 3.665214 1.395353 3.578472 4.884585 18 C 3.669232 4.397537 5.873519 4.266990 2.215827 19 C 4.443187 4.373029 2.449141 4.878711 5.823145 20 C 4.715153 4.820695 2.436212 4.643477 6.139191 21 C 4.798985 2.529501 3.432438 6.006828 5.383484 22 C 3.914182 4.486470 6.153450 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177275 6.507902 24 C 4.935173 5.536405 7.009762 5.305167 3.583005 25 C 5.598200 3.471374 4.013398 6.513567 6.174337 26 C 6.157033 6.686693 8.308602 6.563296 4.720353 27 C 5.212392 5.775201 7.007560 5.349934 4.119446 28 C 7.349310 7.819770 9.410529 7.634249 5.969768 29 C 6.575060 7.053781 8.279942 6.615470 5.505195 30 C 7.528947 7.979816 9.398253 7.657092 6.297704 31 C 8.912520 9.315692 10.705812 8.968462 7.718095 32 H 1.095536 2.816882 2.633993 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176296 2.632275 34 H 2.720490 1.090097 2.898700 4.205175 3.013709 35 H 2.156734 4.157006 3.525813 1.090357 2.726637 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224586 2.440770 2.697633 3.754804 3.745020 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164355 5.043938 3.425743 5.676773 6.473866 41 H 5.594658 5.741793 3.423487 5.334121 6.994420 42 H 4.941535 2.862908 3.749442 6.235342 5.514705 43 H 4.949763 5.344549 7.149277 5.826936 3.494838 44 H 6.458261 4.454275 4.801494 7.240109 7.034433 45 H 6.335084 6.866058 8.578388 6.859835 4.841217 46 H 4.560335 5.158796 6.151003 4.602045 3.712584 47 H 8.289509 8.732527 10.400811 8.605168 6.867503 48 H 7.044921 7.487017 8.529242 6.954253 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394150 4.197550 6.839903 4.125314 4.818343 22 C 6.637263 7.242008 1.368108 7.991678 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742087 1.474970 9.246086 9.113560 25 C 4.527232 4.172303 7.361975 5.128011 4.806481 26 C 9.113409 9.103344 2.508847 10.476022 10.470326 27 C 8.079066 7.506718 2.481873 9.378410 8.881030 28 C 10.306389 10.094895 3.779219 11.661059 11.474068 29 C 9.400935 8.676615 3.761310 10.682298 10.038911 30 C 10.435763 9.905003 4.267204 11.755366 11.279617 31 C 11.788897 11.129898 5.705713 13.093352 12.493633 32 H 2.764008 3.827945 4.316423 3.978456 4.790763 33 H 4.121787 4.472362 3.626691 5.449166 5.724481 34 H 2.942638 4.214238 4.642652 4.232651 5.214964 35 H 4.577620 3.786320 4.055878 5.598615 4.952843 36 H 3.417941 2.943274 5.331433 4.193471 3.797782 37 H 4.595755 4.579259 4.296010 5.552195 5.533387 38 H 3.969434 2.874384 4.901447 5.023341 4.187876 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323627 4.699975 7.061414 3.988996 5.211833 43 H 7.551034 8.276481 2.211949 8.896379 9.535874 44 H 5.402232 4.693550 8.106449 5.875238 5.211906 45 H 9.239826 9.497024 2.735935 10.604710 10.837896 46 H 7.305297 6.537643 2.666694 8.560529 7.901780 47 H 11.245067 11.129998 4.657203 12.608264 12.507579 48 H 9.738721 8.758988 4.631820 10.965081 10.087366 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763830 8.815018 0.000000 24 C 7.894110 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228540 8.128339 0.000000 26 C 8.980135 3.028773 11.066725 1.400548 9.295092 27 C 8.047137 3.765216 9.704327 1.400289 7.931179 28 C 10.048194 4.410190 12.167559 2.421230 10.159207 29 C 9.221509 4.947469 10.938254 2.420434 8.923964 30 C 10.157356 5.207352 12.109940 2.792413 9.990680 31 C 11.415373 6.621859 13.386670 4.230939 11.103761 32 H 4.775933 4.234028 4.824290 5.696455 5.927204 33 H 3.249918 3.800406 6.104908 4.647127 3.886485 34 H 2.646206 4.410913 5.194181 5.927473 4.133393 35 H 6.317095 4.857264 5.723629 4.842776 6.503504 36 H 5.993529 5.800001 4.322657 6.365259 6.457581 37 H 6.880153 4.686019 5.939093 5.334313 7.534547 38 H 3.771889 5.611245 5.075622 5.596458 3.255602 39 H 4.695328 7.212741 3.374476 7.350500 4.263921 40 H 4.572065 8.505814 2.162048 9.972983 5.820633 41 H 5.659559 9.383926 2.139944 9.782487 5.328580 42 H 1.081186 6.830506 4.884056 8.231110 3.149098 43 H 7.528488 1.079716 9.783721 2.942528 8.467955 44 H 3.131976 8.537504 5.763333 8.743888 1.080287 45 H 9.133826 2.734616 11.312911 2.160692 9.671351 46 H 7.397592 4.023472 8.789958 2.144554 7.166099 47 H 10.926263 5.077215 13.163931 3.406425 11.098919 48 H 9.545811 5.889414 11.089648 3.405707 9.021104 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755070 4.908997 6.846545 6.150371 7.016361 34 H 6.962562 6.385371 8.189934 7.704146 8.516612 35 H 6.162558 4.636106 7.099718 5.818027 6.952362 36 H 7.643242 6.328626 8.696042 7.561445 8.660591 37 H 6.466070 5.532119 7.557646 6.772071 7.691285 38 H 6.936986 5.226508 7.792180 6.311370 7.520280 39 H 8.741369 6.936240 9.624967 8.014143 9.302232 40 H 11.144696 10.212320 12.378220 11.543043 12.560933 41 H 11.163371 9.420708 12.093968 10.500027 11.792788 42 H 9.247481 8.547079 10.396217 9.777045 10.636745 43 H 2.923157 4.302695 4.254192 5.302104 5.282166 44 H 9.916602 8.402480 10.679096 9.285000 10.390056 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339935 3.341165 0.000000 34 H 9.893804 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238095 4.687728 0.000000 36 H 9.943485 2.509400 4.736686 4.532746 1.778523 37 H 9.003751 2.491901 4.900988 4.835082 1.775137 38 H 8.697807 4.037876 2.548372 3.499530 3.434281 39 H 10.458424 4.277052 4.511723 4.671528 3.439442 40 H 13.925416 4.518388 6.127530 4.698698 6.488550 41 H 12.943039 5.762697 6.580689 6.223675 5.501802 42 H 11.942067 4.683697 3.643018 2.539146 6.703807 43 H 6.625248 5.171891 4.617360 5.172913 5.919775 44 H 11.413946 6.866886 4.775141 5.184957 7.118373 45 H 4.588771 6.832743 5.972503 6.974441 6.619808 46 H 4.605526 5.574612 4.396599 5.879916 3.792293 47 H 2.671225 8.955803 7.747506 9.034585 8.115530 48 H 2.672553 8.056064 6.631177 8.241822 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946217 4.791467 0.000000 39 H 3.052549 4.605692 2.415217 0.000000 40 H 5.022561 6.229368 5.996733 4.954909 0.000000 41 H 4.444070 6.216190 4.751088 2.506493 4.295010 42 H 6.219097 6.998013 4.581572 5.354610 4.198466 43 H 6.846022 5.664849 6.588523 8.267684 9.343647 44 H 7.141370 8.294923 3.774559 4.628920 6.596031 45 H 7.947497 6.666695 7.464457 9.246997 11.185464 46 H 5.505026 4.936376 4.298997 5.911029 9.446103 47 H 9.679173 8.465165 8.829148 10.685876 13.288419 48 H 7.813033 7.194286 6.398705 7.991239 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138531 0.000000 43 H 10.425420 7.478804 0.000000 44 H 5.536338 4.164860 9.324059 0.000000 45 H 11.601784 9.278631 2.277367 10.372185 0.000000 46 H 8.396528 7.964871 4.766837 7.606832 4.292403 47 H 13.148090 11.227642 4.714404 11.628763 2.464818 48 H 10.444472 10.192800 6.321578 9.266649 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958759018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2260 2176. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000102 -0.000002904 -0.000001650 2 9 -0.000000054 -0.000002299 -0.000001108 3 9 0.000000093 0.000001150 -0.000001395 4 8 0.000000024 0.000001362 0.000000372 5 7 -0.000000278 -0.000001059 0.000002074 6 7 0.000000133 -0.000000221 -0.000000906 7 7 -0.000000101 0.000000187 0.000003434 8 7 -0.000000459 -0.000001061 0.000003851 9 7 -0.000000055 0.000002531 0.000001564 10 6 -0.000000025 0.000000036 -0.000000092 11 6 0.000000033 -0.000000324 -0.000001722 12 6 -0.000000023 -0.000001171 0.000001058 13 6 -0.000000081 0.000000296 -0.000000567 14 6 0.000000184 0.000000919 -0.000002811 15 6 0.000000109 -0.000001031 -0.000001376 16 6 0.000000116 -0.000000777 -0.000000947 17 6 0.000000186 0.000001810 -0.000000292 18 6 -0.000000044 -0.000001040 -0.000000760 19 6 0.000000056 -0.000000611 -0.000001247 20 6 0.000000144 0.000002114 -0.000000704 21 6 0.000000007 -0.000002009 0.000002637 22 6 -0.000000003 -0.000002632 -0.000001183 23 6 0.000000131 0.000000901 -0.000001007 24 6 0.000000005 -0.000000310 -0.000000297 25 6 -0.000000248 0.000000007 0.000004124 26 6 -0.000000052 -0.000001081 -0.000000437 27 6 0.000000003 0.000001269 0.000000186 28 6 -0.000000173 -0.000000487 0.000000373 29 6 -0.000000190 0.000001958 0.000000654 30 6 -0.000000055 0.000001171 0.000000652 31 6 0.000000425 0.000002083 0.000000954 32 1 0.000000082 -0.000001306 -0.000002205 33 1 -0.000000147 -0.000001330 0.000001419 34 1 -0.000000167 -0.000002425 0.000000474 35 1 0.000000255 0.000001904 -0.000002262 36 1 0.000000269 0.000001410 -0.000002993 37 1 0.000000278 0.000000649 -0.000003873 38 1 -0.000000020 0.000001458 0.000001477 39 1 0.000000134 0.000002741 -0.000000017 40 1 0.000000037 -0.000001538 -0.000001569 41 1 0.000000172 0.000003254 -0.000000565 42 1 -0.000000375 -0.000002916 0.000002192 43 1 -0.000000113 -0.000003498 -0.000001056 44 1 -0.000000305 0.000001000 0.000004968 45 1 -0.000000029 -0.000002270 -0.000000778 46 1 0.000000102 0.000001850 0.000000236 47 1 0.000000026 -0.000000972 0.000000097 48 1 0.000000093 0.000003211 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004968 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000093 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= -2.55D-11 DEPred=-4.06D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.06464048D-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= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61870 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87868 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.153903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742437 -1.575248 2.611131 2 9 0 -3.549020 -0.892836 1.752687 3 9 0 -6.948392 -0.977038 -1.461344 4 8 0 -0.786715 0.285439 -1.240510 5 7 0 -2.176589 2.001771 0.771958 6 7 0 1.562172 -1.048756 0.241955 7 7 0 -1.970185 2.735677 -0.340493 8 7 0 -3.793308 3.474973 0.761641 9 7 0 8.674545 0.822519 -1.718272 10 6 0 -1.503631 -0.190080 -0.129131 11 6 0 -0.871352 -1.552348 0.278051 12 6 0 -1.367128 0.826962 1.029355 13 6 0 -2.977643 -0.400922 -0.488527 14 6 0 -0.777679 -2.496303 -0.923275 15 6 0 0.491066 -1.368076 0.895025 16 6 0 -3.933642 -0.747355 0.463658 17 6 0 -3.427245 -0.257153 -1.801615 18 6 0 2.658353 -0.942780 1.073581 19 6 0 -5.271758 -0.946258 0.173239 20 6 0 -4.761793 -0.448896 -2.146730 21 6 0 -3.273862 2.445856 1.406079 22 6 0 2.401178 -1.189139 2.394523 23 6 0 -5.660459 -0.789927 -1.148821 24 6 0 3.961487 -0.574992 0.488680 25 6 0 -2.963052 3.608037 -0.300712 26 6 0 5.147313 -0.667973 1.228075 27 6 0 4.015772 -0.122068 -0.835224 28 6 0 6.361385 -0.307502 0.665577 29 6 0 5.226179 0.239324 -1.407617 30 6 0 6.402991 0.149076 -0.656898 31 6 0 7.661393 0.522213 -1.245588 32 1 0 -1.530168 -1.985179 1.038851 33 1 0 -0.318869 1.128073 1.100306 34 1 0 -1.690849 0.404731 1.980794 35 1 0 -0.106672 -2.071762 -1.670532 36 1 0 -1.762967 -2.646165 -1.370711 37 1 0 -0.385885 -3.465404 -0.607088 38 1 0 -1.007169 1.226957 -1.351357 39 1 0 -2.700775 0.003024 -2.562534 40 1 0 -5.980664 -1.210179 0.947678 41 1 0 -5.109317 -0.338273 -3.166644 42 1 0 -3.641084 1.995420 2.317791 43 1 0 3.078639 -1.157001 3.234642 44 1 0 -3.084657 4.365015 -1.061775 45 1 0 5.127652 -1.037547 2.247853 46 1 0 3.095188 -0.057183 -1.403544 47 1 0 7.278768 -0.382340 1.238526 48 1 0 5.267612 0.592432 -2.431936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429358 0.000000 3 F 8.723059 4.678975 0.000000 4 O 4.542642 4.240034 6.293558 0.000000 5 N 4.969742 3.350246 6.052359 2.987905 0.000000 6 N 2.561671 5.332064 8.679635 3.081403 4.854374 7 N 5.886805 4.476631 6.310555 2.866060 1.348617 8 N 7.035504 4.485488 5.892082 4.818852 2.187284 9 N 9.349404 12.822072 15.728336 9.488527 11.195489 10 C 3.804280 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127206 6.347195 2.385509 3.818292 12 C 3.566917 2.870813 6.372480 2.404665 1.449709 13 C 4.982561 2.364633 4.128575 2.415933 2.829036 14 C 3.956149 4.172794 6.377725 2.799786 5.006339 15 C 1.746748 4.157371 7.813509 2.987866 4.299697 16 C 5.211791 1.353031 3.584286 3.724782 3.277191 17 C 6.212563 3.612753 3.610055 2.753478 3.645567 18 C 2.536693 6.244610 9.935621 4.328051 5.669040 19 C 6.519930 2.337805 2.341775 4.861211 4.316181 20 C 7.362231 4.107718 2.351574 4.142671 4.605192 21 C 5.809654 3.367894 5.782775 4.225841 1.342881 22 C 1.716806 5.992045 10.115688 5.054750 5.811245 23 C 7.466662 3.589918 1.338451 4.991813 4.860075 24 C 3.983415 7.622760 11.090072 5.125999 6.663027 25 C 7.005421 4.981733 6.184895 4.081584 2.085483 26 C 4.705203 8.715045 12.394942 6.497353 7.808657 27 C 4.970294 8.032276 11.015257 4.836755 6.740850 28 C 6.079880 9.987020 13.495267 7.421596 8.845398 29 C 6.288637 9.395394 12.235301 6.015393 7.915664 30 C 6.759821 10.292435 13.422917 7.214643 8.892879 31 C 8.194241 11.690397 14.688094 8.451427 10.151131 32 H 2.793714 2.403859 6.051816 3.302107 4.047822 33 H 3.273669 3.865689 7.412430 2.531469 2.079010 34 H 3.199769 2.277831 6.434234 3.347908 2.061010 35 H 4.393193 4.995804 6.931906 2.490737 5.181118 36 H 4.824829 4.002470 5.448195 3.092624 5.134728 37 H 3.899068 4.710846 7.070235 3.825011 5.915944 38 H 5.158952 4.537579 6.337809 0.973316 2.544867 39 H 6.411978 4.488120 4.496153 2.343316 3.922831 40 H 6.935447 2.581014 2.606577 5.831135 4.981816 41 H 8.315997 5.190556 2.588100 4.773248 5.439603 42 H 5.661357 2.944459 5.835722 4.871649 2.129410 43 H 2.453882 6.796458 11.073663 6.086754 6.607577 44 H 7.963895 5.981791 6.604971 4.685662 3.126034 45 H 4.432968 8.691995 12.632998 6.992761 8.047835 46 H 4.894647 7.403081 10.085781 3.900403 6.063310 47 H 6.784593 10.852003 14.493276 8.464252 9.762450 48 H 7.113970 9.871681 12.354595 6.178075 8.226013 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029606 2.255001 0.000000 9 N 7.611176 10.902693 12.985870 0.000000 10 C 3.205336 2.970253 4.412335 10.351135 0.000000 11 C 2.485346 4.469585 5.834864 10.037402 1.556069 12 C 3.566387 2.425562 3.601386 10.410796 1.547610 13 C 4.643620 3.297747 4.153407 11.780601 1.531773 14 C 2.987985 5.397714 6.898485 10.049434 2.544864 15 C 1.294501 4.942171 6.467517 8.865515 2.532862 16 C 5.508536 4.078398 4.235155 12.891536 2.562598 17 C 5.449504 3.635235 4.542361 12.150142 2.549900 18 C 1.380016 6.078981 7.825456 6.863329 4.397179 19 C 6.835044 4.972017 4.698863 14.184701 3.855128 20 C 6.786617 4.604028 4.979290 13.503157 3.841003 21 C 6.079039 2.198655 1.320684 12.456372 3.526860 22 C 2.314560 6.480224 7.924133 7.766401 4.755469 23 C 7.359867 5.167340 5.032444 14.436641 4.321898 24 C 2.458056 6.843449 8.752918 5.388561 5.513381 25 C 6.515970 1.322263 1.354852 12.049990 4.072474 26 C 3.737736 8.043881 9.864901 4.831551 6.804811 27 C 2.835351 6.651553 8.744736 4.834892 5.564801 28 C 4.874563 8.926824 10.836703 3.508616 7.905937 29 C 4.219619 7.691436 9.824777 3.511103 6.863619 30 C 5.067176 8.769304 10.818426 2.596150 7.931472 31 C 6.471570 9.924007 11.998246 1.157623 9.260211 32 H 3.327837 4.937883 5.917086 10.937141 2.141791 33 H 3.002277 2.717929 4.206466 9.429700 2.157013 34 H 3.964635 3.301471 3.915744 11.013584 2.200145 35 H 2.736637 5.324768 7.090346 9.246021 2.805020 36 H 4.026034 5.483477 6.792462 11.004282 2.764260 37 H 3.218072 6.405817 7.851929 10.085256 3.493644 38 H 3.784048 2.055599 4.157031 9.697101 1.936054 39 H 5.210001 3.597030 4.929320 11.436006 2.718803 40 H 7.577498 5.771750 5.173952 15.033771 4.716348 41 H 7.525430 5.224026 5.630643 13.908273 4.716928 42 H 6.375733 3.225888 2.152639 13.013078 3.915679 43 H 3.356720 7.309252 8.648385 7.730719 5.766030 44 H 7.252699 2.101675 2.149234 12.298744 4.911045 45 H 4.091015 8.444883 10.107185 5.636528 7.095222 46 H 2.457849 5.881170 8.038378 5.657044 4.773985 47 H 5.840953 9.887288 11.734442 3.484614 8.890331 48 H 4.855252 7.832837 10.030365 3.488474 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543889 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069115 0.000000 15 C 1.506916 2.879084 3.857661 2.487735 0.000000 16 C 3.171764 3.063573 1.393057 3.865554 4.488810 17 C 3.540499 3.665211 1.395353 3.578474 4.884586 18 C 3.669231 4.397549 5.873520 4.266987 2.215827 19 C 4.443187 4.373028 2.449141 4.878702 5.823148 20 C 4.715156 4.820692 2.436212 4.643477 6.139193 21 C 4.798972 2.529500 3.432407 6.006808 5.383487 22 C 3.914183 4.486477 6.153452 4.777195 2.434962 23 C 5.054977 5.078530 2.790128 5.177271 6.507905 24 C 4.935172 5.536420 7.009762 5.305162 3.583005 25 C 5.598192 3.471373 4.013383 6.513556 6.174336 26 C 6.157029 6.686724 8.308607 6.563279 4.720350 27 C 5.212395 5.775199 7.007554 5.349945 4.119448 28 C 7.349307 7.819800 9.410533 7.634234 5.969766 29 C 6.575063 7.053783 8.279936 6.615478 5.505197 30 C 7.528947 7.979833 9.398252 7.657089 6.297704 31 C 8.912520 9.315709 10.705811 8.968459 7.718096 32 H 1.095536 2.816879 2.633997 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176301 2.632280 34 H 2.720491 1.090097 2.898700 4.205175 3.013718 35 H 2.156734 4.157011 3.525807 1.090357 2.726636 36 H 2.170214 4.240238 2.700890 1.092451 3.442054 37 H 2.163084 4.697360 4.015261 1.092078 2.724733 38 H 3.224586 2.440770 2.697635 3.754808 3.745015 39 H 3.719529 3.919075 2.131040 3.554167 4.901273 40 H 5.164353 5.043939 3.425743 5.676762 6.473870 41 H 5.594662 5.741790 3.423487 5.334124 6.994422 42 H 4.941519 2.862907 3.749403 6.235316 5.514710 43 H 4.949763 5.344553 7.149279 5.826936 3.494838 44 H 6.458254 4.454273 4.801481 7.240098 7.034430 45 H 6.335076 6.866098 8.578396 6.859807 4.841211 46 H 4.560342 5.158777 6.150991 4.602071 3.712588 47 H 8.289505 8.732565 10.400818 8.605147 6.867501 48 H 7.044926 7.487009 8.529233 6.954271 6.142284 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623035 6.765451 0.000000 19 C 1.383640 2.788753 7.981058 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394121 4.197509 6.839925 4.125278 4.818296 22 C 6.637270 7.242008 1.368108 7.991686 8.513465 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897050 7.742082 1.474970 9.246089 9.113556 25 C 4.527223 4.172275 7.361984 5.127998 4.806450 26 C 9.113418 9.103343 2.508847 10.476029 10.470324 27 C 8.079063 7.506708 2.481872 9.378406 8.881020 28 C 10.306398 10.094892 3.779219 11.661065 11.474064 29 C 9.400933 8.676605 3.761309 10.682294 10.038900 30 C 10.435767 9.904996 4.267203 11.755367 11.279609 31 C 11.788900 11.129891 5.705713 13.093352 12.493624 32 H 2.764009 3.827953 4.316423 3.978459 4.790771 33 H 4.121788 4.472359 3.626706 5.449166 5.724478 34 H 2.942639 4.214236 4.642669 4.232652 5.214962 35 H 4.577611 3.786317 4.055874 5.598604 4.952839 36 H 3.417927 2.943277 5.331430 4.193458 3.797783 37 H 4.595745 4.579262 4.296005 5.552186 5.533389 38 H 3.969438 2.874384 4.901441 5.023344 4.187876 39 H 3.352740 1.083720 6.544931 3.872409 2.150563 40 H 2.153782 3.871281 8.644070 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323584 4.699927 7.061443 3.988943 5.211776 43 H 7.551043 8.276481 2.211949 8.896389 9.535877 44 H 5.402226 4.693524 8.106454 5.875227 5.211877 45 H 9.239839 9.497024 2.735934 10.604720 10.837896 46 H 7.305288 6.537628 2.666693 8.560519 7.901767 47 H 11.245079 11.129998 4.657203 12.608273 12.507578 48 H 9.738715 8.758974 4.631820 10.965073 10.087352 21 22 23 24 25 21 C 0.000000 22 C 6.811481 0.000000 23 C 4.763785 8.815024 0.000000 24 C 7.894138 2.538499 9.762656 0.000000 25 C 2.088158 7.684540 5.228517 8.128353 0.000000 26 C 8.980190 3.028775 11.066727 1.400548 9.295132 27 C 8.047138 3.765212 9.704320 1.400289 7.931165 28 C 10.048249 4.410191 12.167560 2.421230 10.159247 29 C 9.221516 4.947465 10.938246 2.420434 8.923955 30 C 10.157389 5.207351 12.109936 2.792412 9.990698 31 C 11.415408 6.621858 13.386666 4.230939 11.103780 32 H 4.775918 4.234029 4.824297 5.696454 5.927196 33 H 3.249927 3.800411 6.104906 4.647147 3.886487 34 H 2.646208 4.410927 5.194180 5.927493 4.133394 35 H 6.317080 4.857263 5.723621 4.842771 6.503494 36 H 5.993500 5.800001 4.322650 6.365255 6.457566 37 H 6.880134 4.686019 5.939090 5.334307 7.534536 38 H 3.771879 5.611235 5.075624 5.596454 3.255592 39 H 4.695290 7.212738 3.374476 7.350493 4.263889 40 H 4.572034 8.505825 2.162047 9.972989 5.820624 41 H 5.659510 9.383926 2.139944 9.782480 5.328544 42 H 1.081186 6.830536 4.883997 8.231145 3.149098 43 H 7.528512 1.079716 9.783727 2.942526 8.467960 44 H 3.131977 8.537506 5.763312 8.743897 1.080287 45 H 9.133899 2.734621 11.312915 2.160691 9.671408 46 H 7.397566 4.023467 8.789947 2.144554 7.166056 47 H 10.926333 5.077218 13.163934 3.406426 11.098975 48 H 9.545800 5.889410 11.089636 3.405707 9.021076 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790823 0.000000 29 C 2.788599 1.386840 2.426077 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808788 6.143353 8.076543 7.522091 8.388422 33 H 5.755107 4.908997 6.846581 6.150376 7.016382 34 H 6.962596 6.385374 8.189967 7.704153 8.516633 35 H 6.162540 4.636117 7.099702 5.818036 6.952358 36 H 7.643226 6.328636 8.696028 7.561453 8.660587 37 H 6.466044 5.532135 7.557623 6.772084 7.691280 38 H 6.936994 5.226490 7.792187 6.311355 7.520277 39 H 8.741364 6.936227 9.624961 8.014129 9.302222 40 H 11.144706 10.212319 12.378230 11.543041 12.560937 41 H 11.163365 9.420696 12.093960 10.500013 11.792776 42 H 9.247544 8.547087 10.396281 9.777059 10.636785 43 H 2.923162 4.302687 4.254194 5.302097 5.282162 44 H 9.916639 8.402460 10.679133 9.284984 10.390069 45 H 1.084859 3.402902 2.135102 3.873316 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397291 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339956 3.341161 0.000000 34 H 9.893825 2.573858 1.783483 0.000000 35 H 8.200738 3.061796 4.238103 4.687731 0.000000 36 H 9.943482 2.509400 4.736689 4.532743 1.778523 37 H 9.003746 2.491901 4.900992 4.835082 1.775137 38 H 8.697805 4.037876 2.548370 3.499530 3.434285 39 H 10.458414 4.277061 4.511719 4.671526 3.439444 40 H 13.925419 4.518390 6.127531 4.698699 6.488538 41 H 12.943026 5.762707 6.580685 6.223672 5.501799 42 H 11.942110 4.683675 3.643030 2.539148 6.703786 43 H 6.625244 5.171893 4.617360 5.172925 5.919773 44 H 11.413961 6.866879 4.775141 5.184957 7.118362 45 H 4.588772 6.832734 5.972551 6.974485 6.619780 46 H 4.605526 5.574619 4.396577 5.879903 3.792323 47 H 2.671225 8.955798 7.747551 9.034626 8.115509 48 H 2.672553 8.056069 6.631170 8.241820 6.046535 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946224 4.791470 0.000000 39 H 3.052561 4.605701 2.415215 0.000000 40 H 5.022544 6.229357 5.996736 4.954909 0.000000 41 H 4.444075 6.216196 4.751087 2.506493 4.295010 42 H 6.219058 6.997988 4.581560 5.354568 4.198417 43 H 6.846023 5.664851 6.588510 8.267680 9.343661 44 H 7.141356 8.294913 3.774550 4.628889 6.596025 45 H 7.947470 6.666653 7.464470 9.246993 11.185478 46 H 5.505050 4.936413 4.298962 5.911013 9.446096 47 H 9.679152 8.465133 8.829161 10.685871 13.288432 48 H 7.813050 7.194312 6.398683 7.991223 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138473 0.000000 43 H 10.425421 7.478840 0.000000 44 H 5.536302 4.164860 9.324060 0.000000 45 H 11.601780 9.278713 2.277384 10.372239 0.000000 46 H 8.396513 7.964852 4.766827 7.606782 4.292403 47 H 13.148084 11.227721 4.714410 11.628815 2.464820 48 H 10.444456 10.192798 6.321569 9.266613 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890470 0.0620363 0.0600054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5965666680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3209. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1314 391. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000254 -0.000002882 -0.000001623 2 9 -0.000000029 -0.000002298 -0.000000949 3 9 0.000000099 0.000001134 -0.000001403 4 8 -0.000000034 0.000001259 0.000000360 5 7 -0.000000607 -0.000001321 0.000002137 6 7 -0.000000184 -0.000000218 -0.000000653 7 7 -0.000000124 -0.000000017 0.000002893 8 7 0.000000039 -0.000001056 0.000003946 9 7 -0.000000114 0.000002399 0.000001625 10 6 0.000000199 -0.000000018 -0.000000103 11 6 0.000000068 -0.000000310 -0.000001700 12 6 0.000000162 -0.000001329 0.000000992 13 6 -0.000000085 0.000000341 -0.000000518 14 6 0.000000145 0.000000927 -0.000002806 15 6 0.000000398 -0.000000971 -0.000001652 16 6 0.000000238 -0.000000738 -0.000000924 17 6 0.000000015 0.000001819 -0.000000545 18 6 -0.000000081 -0.000000952 -0.000000897 19 6 -0.000000280 -0.000000620 -0.000001493 20 6 0.000000213 0.000002108 -0.000000697 21 6 -0.000000124 -0.000001603 0.000002609 22 6 0.000000049 -0.000002762 -0.000001082 23 6 0.000000243 0.000000931 -0.000000866 24 6 0.000000067 -0.000000327 -0.000000267 25 6 -0.000000523 0.000000133 0.000004493 26 6 0.000000114 -0.000000935 -0.000000485 27 6 0.000000067 0.000001257 0.000000017 28 6 -0.000000307 -0.000000393 0.000000180 29 6 0.000000077 0.000001867 0.000000809 30 6 0.000000041 0.000001147 0.000000570 31 6 0.000000130 0.000002200 0.000001048 32 1 0.000000048 -0.000001324 -0.000002178 33 1 -0.000000088 -0.000001246 0.000001457 34 1 -0.000000250 -0.000002445 0.000000533 35 1 0.000000264 0.000001914 -0.000002272 36 1 0.000000271 0.000001386 -0.000002997 37 1 0.000000293 0.000000669 -0.000003902 38 1 -0.000000024 0.000001513 0.000001523 39 1 0.000000161 0.000002726 0.000000014 40 1 0.000000092 -0.000001534 -0.000001513 41 1 0.000000205 0.000003237 -0.000000530 42 1 -0.000000348 -0.000002888 0.000002143 43 1 -0.000000043 -0.000003514 -0.000001002 44 1 -0.000000292 0.000000959 0.000005015 45 1 -0.000000036 -0.000002231 -0.000000689 46 1 0.000000096 0.000001789 0.000000201 47 1 -0.000000026 -0.000000921 0.000000147 48 1 0.000000060 0.000003135 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000094 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.37D-11 DEPred=-3.15D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.50368146D-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= 2.99135056D-03 Quartic linear search produced a step of -0.79878. Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.62078 R35 2.04576 0.00000 0.00000 -0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.549504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575274 2.611119 2 9 0 -3.549018 -0.892831 1.752687 3 9 0 -6.948399 -0.977042 -1.461334 4 8 0 -0.786721 0.285435 -1.240522 5 7 0 -2.176583 2.001768 0.771954 6 7 0 1.562169 -1.048753 0.241950 7 7 0 -1.970190 2.735671 -0.340500 8 7 0 -3.793276 3.474999 0.761671 9 7 0 8.674544 0.822529 -1.718260 10 6 0 -1.503633 -0.190083 -0.129140 11 6 0 -0.871354 -1.552353 0.278038 12 6 0 -1.367124 0.826957 1.029346 13 6 0 -2.977647 -0.400923 -0.488531 14 6 0 -0.777679 -2.496303 -0.923291 15 6 0 0.491063 -1.368083 0.895015 16 6 0 -3.933643 -0.747352 0.463658 17 6 0 -3.427252 -0.257159 -1.801618 18 6 0 2.658349 -0.942785 1.073578 19 6 0 -5.271760 -0.946256 0.173245 20 6 0 -4.761801 -0.448903 -2.146728 21 6 0 -3.273834 2.445874 1.406099 22 6 0 2.401173 -1.189160 2.394517 23 6 0 -5.660465 -0.789930 -1.148814 24 6 0 3.961484 -0.574991 0.488682 25 6 0 -2.963041 3.608049 -0.300699 26 6 0 5.147304 -0.667936 1.228091 27 6 0 4.015775 -0.122099 -0.835233 28 6 0 6.361376 -0.307463 0.665595 29 6 0 5.226182 0.239297 -1.407623 30 6 0 6.402989 0.149083 -0.656891 31 6 0 7.661391 0.522223 -1.245578 32 1 0 -1.530171 -1.985186 1.038836 33 1 0 -0.318865 1.128066 1.100296 34 1 0 -1.690844 0.404725 1.980786 35 1 0 -0.106672 -2.071759 -1.670545 36 1 0 -1.762967 -2.646165 -1.370728 37 1 0 -0.385885 -3.465405 -0.607107 38 1 0 -1.007175 1.226954 -1.351368 39 1 0 -2.700784 0.003014 -2.562540 40 1 0 -5.980663 -1.210174 0.947687 41 1 0 -5.109328 -0.338284 -3.166641 42 1 0 -3.641045 1.995444 2.317819 43 1 0 3.078633 -1.157036 3.234638 44 1 0 -3.084649 4.365028 -1.061760 45 1 0 5.127639 -1.037482 2.247879 46 1 0 3.095196 -0.057240 -1.403563 47 1 0 7.278754 -0.382273 1.238556 48 1 0 5.267619 0.592381 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723052 4.678975 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969749 3.350241 6.052364 2.987905 0.000000 6 N 2.561670 5.332060 8.679636 3.081407 4.854364 7 N 5.886817 4.476623 6.310552 2.866058 1.348617 8 N 7.035507 4.485500 5.892132 4.818865 2.187283 9 N 9.349406 12.822066 15.728344 9.488532 11.195478 10 C 3.804285 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347194 2.385509 3.818292 12 C 3.566924 2.870810 6.372482 2.404665 1.449709 13 C 4.982561 2.364634 4.128575 2.415933 2.829037 14 C 3.956145 4.172804 6.377729 2.799783 5.006339 15 C 1.746748 4.157369 7.813506 2.987871 4.299695 16 C 5.211786 1.353031 3.584286 3.724782 3.277189 17 C 6.212563 3.612753 3.610055 2.753478 3.645573 18 C 2.536693 6.244604 9.935620 4.328059 5.669033 19 C 6.519924 2.337805 2.341775 4.861211 4.316181 20 C 7.362228 4.107718 2.351574 4.142671 4.605198 21 C 5.809655 3.367907 5.782815 4.225852 1.342880 22 C 1.716806 5.992038 10.115684 5.054761 5.811247 23 C 7.466656 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622753 11.090074 5.126005 6.663017 25 C 7.005430 4.981735 6.184918 4.081592 2.085482 26 C 4.705203 8.715032 12.394942 6.497355 7.808630 27 C 4.970296 8.032275 11.015264 4.836767 6.740858 28 C 6.079881 9.987008 13.495269 7.421597 8.845373 29 C 6.288639 9.395393 12.235309 6.015402 7.915668 30 C 6.759823 10.292428 13.422922 7.214648 8.892868 31 C 8.194242 11.690390 14.688100 8.451431 10.151120 32 H 2.793712 2.403864 6.051809 3.302107 4.047824 33 H 3.273680 3.865686 7.412432 2.531471 2.079010 34 H 3.199773 2.277826 6.434233 3.347908 2.061010 35 H 4.393191 4.995812 6.931912 2.490734 5.181116 36 H 4.824825 4.002484 5.448200 3.092618 5.134730 37 H 3.899061 4.710857 7.070237 3.825009 5.915944 38 H 5.158964 4.537577 6.337809 0.973316 2.544868 39 H 6.411979 4.488120 4.496153 2.343316 3.922838 40 H 6.935438 2.581013 2.606577 5.831135 4.981814 41 H 8.315994 5.190556 2.588100 4.773248 5.439611 42 H 5.661353 2.944482 5.835774 4.871661 2.129410 43 H 2.453882 6.796450 11.073658 6.086768 6.607583 44 H 7.963905 5.981791 6.604993 4.685670 3.126034 45 H 4.432968 8.691979 12.632996 6.992761 8.047798 46 H 4.894650 7.403087 10.085790 3.900422 6.063336 47 H 6.784592 10.851988 14.493276 8.464252 9.762417 48 H 7.113972 9.871683 12.354606 6.178087 8.226028 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902692 12.985845 0.000000 10 C 3.205334 2.970250 4.412350 10.351134 0.000000 11 C 2.485347 4.469583 5.834877 10.037402 1.556069 12 C 3.566376 2.425563 3.601387 10.410785 1.547609 13 C 4.643620 3.297742 4.153436 11.780603 1.531774 14 C 2.987989 5.397710 6.898505 10.049435 2.544864 15 C 1.294501 4.942172 6.467517 8.865514 2.532862 16 C 5.508534 4.078390 4.235182 12.891535 2.562598 17 C 5.449506 3.635234 4.542404 12.150150 2.549900 18 C 1.380016 6.078982 7.825443 6.863330 4.397179 19 C 6.835043 4.972010 4.698900 14.184703 3.855129 20 C 6.786619 4.604027 4.979341 13.503166 3.841003 21 C 6.079028 2.198654 1.320684 12.456347 3.526874 22 C 2.314560 6.480234 7.924125 7.766403 4.755472 23 C 7.359868 5.167336 5.032492 14.436647 4.321898 24 C 2.458056 6.843448 8.752899 5.388561 5.513380 25 C 6.515964 1.322263 1.354852 12.049978 4.072482 26 C 3.737739 8.043863 9.864858 4.831551 6.804806 27 C 2.835348 6.651570 8.744741 4.834892 5.564805 28 C 4.874565 8.926807 10.836660 3.508616 7.905932 29 C 4.219616 7.691450 9.824776 3.511104 6.863622 30 C 5.067175 8.769302 10.818403 2.596150 7.931471 31 C 6.471570 9.924004 11.998221 1.157623 9.260209 32 H 3.327837 4.937881 5.917101 10.937141 2.141791 33 H 3.002263 2.717933 4.206459 9.429687 2.157013 34 H 3.964623 3.301471 3.915743 11.013571 2.200144 35 H 2.736642 5.324763 7.090364 9.246022 2.805020 36 H 4.026038 5.483472 6.792491 11.004283 2.764260 37 H 3.218077 6.405813 7.851948 10.085257 3.493644 38 H 3.784050 2.055597 4.157042 9.697105 1.936054 39 H 5.210005 3.597032 4.929361 11.436018 2.718803 40 H 7.577495 5.771742 5.173984 15.033770 4.716348 41 H 7.525433 5.224027 5.630698 13.908286 4.716928 42 H 6.375720 3.225888 2.152639 13.013047 3.915695 43 H 3.356720 7.309267 8.648378 7.730723 5.766035 44 H 7.252696 2.101676 2.149234 12.298736 4.911051 45 H 4.091021 8.444854 10.107127 5.636526 7.095215 46 H 2.457841 5.881206 8.038407 5.657044 4.773995 47 H 5.840956 9.887262 11.734386 3.484614 8.890324 48 H 4.855248 7.832863 10.030380 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069118 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865561 4.488808 17 C 3.540496 3.665214 1.395353 3.578472 4.884585 18 C 3.669231 4.397542 5.873520 4.266989 2.215827 19 C 4.443187 4.373028 2.449141 4.878709 5.823145 20 C 4.715153 4.820694 2.436212 4.643476 6.139192 21 C 4.798983 2.529501 3.432434 6.006826 5.383486 22 C 3.914182 4.486478 6.153453 4.777193 2.434962 23 C 5.054976 5.078531 2.790128 5.177274 6.507903 24 C 4.935173 5.536410 7.009763 5.305165 3.583005 25 C 5.598199 3.471374 4.013396 6.513565 6.174338 26 C 6.157032 6.686702 8.308605 6.563292 4.720353 27 C 5.212392 5.775203 7.007560 5.349935 4.119446 28 C 7.349309 7.819779 9.410531 7.634245 5.969768 29 C 6.575060 7.053783 8.279941 6.615470 5.505195 30 C 7.528947 7.979822 9.398254 7.657090 6.297704 31 C 8.912520 9.315698 10.705813 8.968460 7.718096 32 H 1.095536 2.816881 2.633993 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176298 2.632277 34 H 2.720490 1.090097 2.898699 4.205175 3.013713 35 H 2.156734 4.157007 3.525812 1.090357 2.726637 36 H 2.170214 4.240238 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724733 38 H 3.224586 2.440770 2.697634 3.754805 3.745020 39 H 3.719525 3.919078 2.131040 3.554160 4.901274 40 H 5.164354 5.043938 3.425743 5.676770 6.473866 41 H 5.594658 5.741793 3.423487 5.334121 6.994421 42 H 4.941533 2.862908 3.749436 6.235338 5.514708 43 H 4.949763 5.344558 7.149280 5.826933 3.494838 44 H 6.458260 4.454275 4.801493 7.240107 7.034433 45 H 6.335083 6.866069 8.578391 6.859829 4.841216 46 H 4.560336 5.158793 6.151001 4.602049 3.712584 47 H 8.289508 8.732538 10.400814 8.605163 6.867503 48 H 7.044921 7.487017 8.529241 6.954255 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765455 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394147 4.197544 6.839910 4.125310 4.818336 22 C 6.637266 7.242010 1.368108 7.991680 8.513465 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897048 7.742087 1.474970 9.246087 9.113560 25 C 4.527232 4.172299 7.361980 5.128011 4.806477 26 C 9.113411 9.103345 2.508847 10.476024 10.470327 27 C 8.079066 7.506717 2.481873 9.378410 8.881029 28 C 10.306391 10.094896 3.779219 11.661061 11.474068 29 C 9.400935 8.676614 3.761310 10.682298 10.038910 30 C 10.435765 9.905002 4.267204 11.755367 11.279616 31 C 11.788898 11.129898 5.705713 13.093353 12.493633 32 H 2.764007 3.827946 4.316423 3.978456 4.790763 33 H 4.121787 4.472362 3.626698 5.449166 5.724481 34 H 2.942636 4.214236 4.642659 4.232649 5.214962 35 H 4.577618 3.786319 4.055877 5.598612 4.952842 36 H 3.417938 2.943274 5.331432 4.193468 3.797781 37 H 4.595753 4.579259 4.296007 5.552193 5.533386 38 H 3.969436 2.874385 4.901449 5.023342 4.187877 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323621 4.699967 7.061422 3.988989 5.211824 43 H 7.551038 8.276484 2.211949 8.896383 9.535877 44 H 5.402233 4.693547 8.106453 5.875239 5.211903 45 H 9.239829 9.497025 2.735935 10.604713 10.837897 46 H 7.305296 6.537641 2.666693 8.560527 7.901778 47 H 11.245070 11.129999 4.657203 12.608266 12.507580 48 H 9.738720 8.758986 4.631820 10.965080 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811471 0.000000 23 C 4.763824 8.815020 0.000000 24 C 7.894118 2.538500 9.762658 0.000000 25 C 2.088158 7.684542 5.228538 8.128344 0.000000 26 C 8.980148 3.028773 11.066726 1.400548 9.295103 27 C 8.047139 3.765216 9.704326 1.400289 7.931179 28 C 10.048208 4.410190 12.167560 2.421230 10.159218 29 C 9.221512 4.947469 10.938253 2.420434 8.923965 30 C 10.157365 5.207353 12.109940 2.792413 9.990687 31 C 11.415383 6.621860 13.386671 4.230940 11.103768 32 H 4.775932 4.234028 4.824290 5.696454 5.927203 33 H 3.249919 3.800415 6.104908 4.647134 3.886485 34 H 2.646206 4.410923 5.194179 5.927480 4.133393 35 H 6.317093 4.857262 5.723627 4.842775 6.503502 36 H 5.993525 5.799999 4.322655 6.365257 6.457579 37 H 6.880150 4.686014 5.939092 5.334310 7.534545 38 H 3.771887 5.611248 5.075623 5.596460 3.255599 39 H 4.695322 7.212743 3.374476 7.350500 4.263915 40 H 4.572062 8.505817 2.162048 9.972985 5.820634 41 H 5.659552 9.383928 2.139944 9.782487 5.328575 42 H 1.081186 6.830519 4.884047 8.231119 3.149098 43 H 7.528502 1.079716 9.783724 2.942528 8.467966 44 H 3.131976 8.537512 5.763332 8.743892 1.080287 45 H 9.133843 2.734616 11.312912 2.160692 9.671365 46 H 7.397588 4.023472 8.789956 2.144554 7.166092 47 H 10.926280 5.077216 13.163932 3.406426 11.098934 48 H 9.545810 5.889414 11.089646 3.405707 9.021100 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755081 4.909000 6.846556 6.150375 7.016368 34 H 6.962573 6.385374 8.189944 7.704150 8.516620 35 H 6.162554 4.636107 7.099714 5.818027 6.952360 36 H 7.643238 6.328627 8.696038 7.561445 8.660589 37 H 6.466063 5.532120 7.557639 6.772071 7.691281 38 H 6.936990 5.226506 7.792184 6.311369 7.520282 39 H 8.741370 6.936239 9.624968 8.014141 9.302232 40 H 11.144698 10.212320 12.378223 11.543043 12.560935 41 H 11.163371 9.420707 12.093967 10.500025 11.792787 42 H 9.247496 8.547082 10.396233 9.777049 10.636755 43 H 2.923157 4.302694 4.254193 5.302103 5.282166 44 H 9.916612 8.402478 10.679107 9.284999 10.390062 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339943 3.341164 0.000000 34 H 9.893812 2.573861 1.783483 0.000000 35 H 8.200740 3.061796 4.238097 4.687728 0.000000 36 H 9.943483 2.509400 4.736687 4.532745 1.778523 37 H 9.003747 2.491901 4.900989 4.835082 1.775137 38 H 8.697809 4.037876 2.548373 3.499530 3.434281 39 H 10.458424 4.277053 4.511723 4.671526 3.439442 40 H 13.925417 4.518388 6.127529 4.698696 6.488547 41 H 12.943037 5.762698 6.580689 6.223673 5.501801 42 H 11.942078 4.683695 3.643019 2.539146 6.703804 43 H 6.625248 5.171891 4.617369 5.172925 5.919772 44 H 11.413952 6.866886 4.775141 5.184957 7.118370 45 H 4.588771 6.832742 5.972516 6.974454 6.619802 46 H 4.605526 5.574613 4.396597 5.879915 3.792298 47 H 2.671226 8.955802 7.747519 9.034598 8.115525 48 H 2.672553 8.056064 6.631178 8.241824 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791468 0.000000 39 H 3.052551 4.605693 2.415217 0.000000 40 H 5.022557 6.229366 5.996734 4.954909 0.000000 41 H 4.444070 6.216191 4.751088 2.506493 4.295010 42 H 6.219091 6.998009 4.581570 5.354603 4.198459 43 H 6.846020 5.664844 6.588527 8.267687 9.343651 44 H 7.141367 8.294922 3.774557 4.628915 6.596033 45 H 7.947491 6.666685 7.464462 9.246998 11.185468 46 H 5.505030 4.936381 4.298991 5.911027 9.446102 47 H 9.679168 8.465156 8.829153 10.685877 13.288422 48 H 7.813035 7.194289 6.398702 7.991237 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138521 0.000000 43 H 10.425422 7.478821 0.000000 44 H 5.536333 4.164860 9.324069 0.000000 45 H 11.601784 9.278650 2.277369 10.372198 0.000000 46 H 8.396526 7.964868 4.766836 7.606823 4.292403 47 H 13.148090 11.227661 4.714405 11.628777 2.464818 48 H 10.444470 10.192801 6.321577 9.266643 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890459 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956683581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2971 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3141 2911. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000155 -0.000002882 -0.000001678 2 9 -0.000000036 -0.000002302 -0.000001039 3 9 0.000000146 0.000001160 -0.000001375 4 8 0.000000035 0.000001304 0.000000391 5 7 -0.000000185 -0.000001050 0.000002301 6 7 0.000000010 -0.000000341 -0.000000882 7 7 -0.000000084 0.000000157 0.000003159 8 7 -0.000000186 -0.000001081 0.000003920 9 7 -0.000000054 0.000002523 0.000001581 10 6 0.000000051 0.000000001 -0.000000124 11 6 0.000000052 -0.000000316 -0.000001706 12 6 -0.000000043 -0.000001323 0.000000987 13 6 -0.000000022 0.000000325 -0.000000577 14 6 0.000000173 0.000000913 -0.000002819 15 6 0.000000197 -0.000001003 -0.000001434 16 6 0.000000077 -0.000000806 -0.000000910 17 6 0.000000096 0.000001825 -0.000000408 18 6 -0.000000091 -0.000001037 -0.000000831 19 6 -0.000000023 -0.000000605 -0.000001310 20 6 0.000000148 0.000002108 -0.000000669 21 6 -0.000000286 -0.000001874 0.000002503 22 6 -0.000000025 -0.000002615 -0.000001068 23 6 0.000000127 0.000000914 -0.000001036 24 6 0.000000043 -0.000000293 -0.000000288 25 6 -0.000000442 0.000000033 0.000004294 26 6 0.000000139 -0.000001074 -0.000000455 27 6 0.000000082 0.000001361 0.000000038 28 6 -0.000000182 -0.000000330 0.000000056 29 6 0.000000157 0.000001902 0.000000830 30 6 0.000000103 0.000001223 0.000000564 31 6 -0.000000102 0.000001945 0.000001184 32 1 0.000000082 -0.000001302 -0.000002181 33 1 -0.000000108 -0.000001309 0.000001377 34 1 -0.000000167 -0.000002412 0.000000520 35 1 0.000000256 0.000001908 -0.000002259 36 1 0.000000269 0.000001404 -0.000002997 37 1 0.000000275 0.000000660 -0.000003881 38 1 -0.000000048 0.000001486 0.000001494 39 1 0.000000154 0.000002735 -0.000000006 40 1 0.000000048 -0.000001532 -0.000001559 41 1 0.000000189 0.000003250 -0.000000544 42 1 -0.000000323 -0.000002890 0.000002186 43 1 -0.000000079 -0.000003479 -0.000001019 44 1 -0.000000279 0.000000971 0.000004989 45 1 -0.000000052 -0.000002259 -0.000000734 46 1 0.000000073 0.000001799 0.000000223 47 1 -0.000000065 -0.000000937 0.000000105 48 1 0.000000054 0.000003146 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000045 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 4.55D-13 DEPred=-4.55D-11 R=-1.00D-02 Trust test=-1.00D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.95386923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 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2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.179321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742432 -1.575255 2.611126 2 9 0 -3.549020 -0.892836 1.752685 3 9 0 -6.948395 -0.977036 -1.461342 4 8 0 -0.786717 0.285436 -1.240516 5 7 0 -2.176586 2.001767 0.771958 6 7 0 1.562170 -1.048758 0.241952 7 7 0 -1.970190 2.735672 -0.340495 8 7 0 -3.793287 3.474989 0.761666 9 7 0 8.674543 0.822523 -1.718266 10 6 0 -1.503632 -0.190083 -0.129137 11 6 0 -0.871353 -1.552352 0.278044 12 6 0 -1.367126 0.826957 1.029350 13 6 0 -2.977645 -0.400923 -0.488530 14 6 0 -0.777679 -2.496305 -0.923284 15 6 0 0.491064 -1.368081 0.895019 16 6 0 -3.933643 -0.747354 0.463656 17 6 0 -3.427248 -0.257156 -1.801618 18 6 0 2.658350 -0.942782 1.073579 19 6 0 -5.271760 -0.946256 0.173239 20 6 0 -4.761796 -0.448898 -2.146731 21 6 0 -3.273844 2.445865 1.406095 22 6 0 2.401173 -1.189144 2.394521 23 6 0 -5.660462 -0.789926 -1.148820 24 6 0 3.961485 -0.574992 0.488681 25 6 0 -2.963046 3.608044 -0.300699 26 6 0 5.147307 -0.667948 1.228084 27 6 0 4.015774 -0.122090 -0.835231 28 6 0 6.361379 -0.307476 0.665587 29 6 0 5.226181 0.239304 -1.407623 30 6 0 6.402989 0.149079 -0.656895 31 6 0 7.661391 0.522218 -1.245584 32 1 0 -1.530170 -1.985184 1.038843 33 1 0 -0.318867 1.128067 1.100301 34 1 0 -1.690846 0.404725 1.980789 35 1 0 -0.106672 -2.071762 -1.670540 36 1 0 -1.762966 -2.646168 -1.370720 37 1 0 -0.385883 -3.465406 -0.607098 38 1 0 -1.007173 1.226954 -1.351364 39 1 0 -2.700778 0.003020 -2.562538 40 1 0 -5.980664 -1.210175 0.947680 41 1 0 -5.109322 -0.338275 -3.166644 42 1 0 -3.641059 1.995432 2.317812 43 1 0 3.078633 -1.157008 3.234641 44 1 0 -3.084654 4.365023 -1.061760 45 1 0 5.127643 -1.037503 2.247869 46 1 0 3.095193 -0.057223 -1.403557 47 1 0 7.278759 -0.382295 1.238544 48 1 0 5.267616 0.592395 -2.431948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429354 0.000000 3 F 8.723055 4.678975 0.000000 4 O 4.542644 4.240034 6.293558 0.000000 5 N 4.969738 3.350242 6.052359 2.987906 0.000000 6 N 2.561670 5.332063 8.679636 3.081405 4.854371 7 N 5.886805 4.476625 6.310548 2.866060 1.348617 8 N 7.035497 4.485496 5.892113 4.818863 2.187284 9 N 9.349405 12.822069 15.728339 9.488528 11.195483 10 C 3.804280 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127207 6.347196 2.385509 3.818291 12 C 3.566914 2.870812 6.372480 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829036 14 C 3.956150 4.172799 6.377729 2.799786 5.006340 15 C 1.746748 4.157370 7.813508 2.987868 4.299695 16 C 5.211787 1.353032 3.584286 3.724782 3.277188 17 C 6.212562 3.612753 3.610055 2.753478 3.645569 18 C 2.536693 6.244607 9.935621 4.328053 5.669035 19 C 6.519926 2.337805 2.341775 4.861211 4.316179 20 C 7.362229 4.107718 2.351574 4.142671 4.605194 21 C 5.809645 3.367902 5.782800 4.225850 1.342881 22 C 1.716806 5.992040 10.115686 5.054753 5.811239 23 C 7.466658 3.589917 1.338451 4.991813 4.860075 24 C 3.983416 7.622756 11.090073 5.126001 6.663021 25 C 7.005418 4.981733 6.184905 4.081591 2.085482 26 C 4.705203 8.715038 12.394942 6.497352 7.808639 27 C 4.970295 8.032276 11.015260 4.836761 6.740857 28 C 6.079881 9.987013 13.495267 7.421594 8.845382 29 C 6.288638 9.395394 12.235305 6.015397 7.915669 30 C 6.759822 10.292431 13.422918 7.214644 8.892873 31 C 8.194241 11.690393 14.688096 8.451427 10.151125 32 H 2.793713 2.403861 6.051814 3.302107 4.047821 33 H 3.273667 3.865687 7.412430 2.531470 2.079010 34 H 3.199764 2.277829 6.434233 3.347908 2.061010 35 H 4.393194 4.995807 6.931909 2.490736 5.181117 36 H 4.824828 4.002477 5.448201 3.092623 5.134730 37 H 3.899068 4.710852 7.070240 3.825010 5.915944 38 H 5.158955 4.537577 6.337806 0.973316 2.544869 39 H 6.411977 4.488120 4.496153 2.343316 3.922834 40 H 6.935442 2.581014 2.606577 5.831135 4.981813 41 H 8.315995 5.190556 2.588100 4.773247 5.439606 42 H 5.661345 2.944474 5.835755 4.871658 2.129410 43 H 2.453882 6.796452 11.073660 6.086757 6.607572 44 H 7.963893 5.981790 6.604980 4.685670 3.126034 45 H 4.432969 8.691986 12.632997 6.992758 8.047810 46 H 4.894649 7.403085 10.085785 3.900413 6.063329 47 H 6.784593 10.851994 14.493275 8.464249 9.762428 48 H 7.113971 9.871683 12.354600 6.178081 8.226025 6 7 8 9 10 6 N 0.000000 7 N 5.209484 0.000000 8 N 7.029603 2.255001 0.000000 9 N 7.611176 10.902694 12.985855 0.000000 10 C 3.205335 2.970251 4.412346 10.351133 0.000000 11 C 2.485347 4.469584 5.834873 10.037402 1.556069 12 C 3.566382 2.425563 3.601386 10.410790 1.547610 13 C 4.643621 3.297743 4.153427 11.780601 1.531774 14 C 2.987986 5.397713 6.898499 10.049434 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508535 4.078391 4.235173 12.891535 2.562598 17 C 5.449505 3.635232 4.542390 12.150144 2.549900 18 C 1.380016 6.078981 7.825446 6.863329 4.397178 19 C 6.835044 4.972009 4.698886 14.184701 3.855128 20 C 6.786619 4.604024 4.979324 13.503160 3.841003 21 C 6.079034 2.198654 1.320684 12.456357 3.526870 22 C 2.314560 6.480224 7.924120 7.766402 4.755468 23 C 7.359868 5.167334 5.032474 14.436642 4.321898 24 C 2.458056 6.843449 8.752905 5.388560 5.513380 25 C 6.515970 1.322263 1.354852 12.049984 4.072480 26 C 3.737737 8.043870 9.864872 4.831551 6.804807 27 C 2.835350 6.651566 8.744741 4.834892 5.564803 28 C 4.874564 8.926814 10.836675 3.508616 7.905933 29 C 4.219618 7.691448 9.824779 3.511103 6.863620 30 C 5.067175 8.769305 10.818412 2.596150 7.931470 31 C 6.471570 9.924007 11.998231 1.157623 9.260209 32 H 3.327837 4.937881 5.917094 10.937141 2.141790 33 H 3.002271 2.717932 4.206461 9.429693 2.157013 34 H 3.964629 3.301471 3.915743 11.013577 2.200144 35 H 2.736639 5.324766 7.090359 9.246021 2.805020 36 H 4.026036 5.483476 6.792484 11.004282 2.764261 37 H 3.218072 6.405816 7.851942 10.085255 3.493645 38 H 3.784052 2.055599 4.157041 9.697104 1.936054 39 H 5.210003 3.597030 4.929348 11.436010 2.718803 40 H 7.577497 5.771742 5.173971 15.033770 4.716348 41 H 7.525432 5.224023 5.630679 13.908278 4.716928 42 H 6.375726 3.225888 2.152638 13.013059 3.915690 43 H 3.356719 7.309252 8.648369 7.730721 5.766030 44 H 7.252701 2.101675 2.149234 12.298741 4.911050 45 H 4.091018 8.444863 10.107145 5.636526 7.095216 46 H 2.457845 5.881196 8.038399 5.657044 4.773991 47 H 5.840955 9.887271 11.734405 3.484613 8.890325 48 H 4.855250 7.832857 10.030378 3.488474 7.194791 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069118 0.000000 15 C 1.506916 2.879081 3.857660 2.487735 0.000000 16 C 3.171765 3.063572 1.393056 3.865558 4.488809 17 C 3.540498 3.665212 1.395353 3.578474 4.884586 18 C 3.669231 4.397544 5.873519 4.266988 2.215827 19 C 4.443187 4.373028 2.449141 4.878707 5.823147 20 C 4.715155 4.820693 2.436212 4.643478 6.139193 21 C 4.798979 2.529501 3.432425 6.006820 5.383485 22 C 3.914183 4.486472 6.153451 4.777196 2.434962 23 C 5.054977 5.078530 2.790128 5.177274 6.507904 24 C 4.935172 5.536414 7.009762 5.305164 3.583005 25 C 5.598197 3.471374 4.013392 6.513564 6.174337 26 C 6.157031 6.686709 8.308605 6.563287 4.720352 27 C 5.212393 5.775203 7.007557 5.349938 4.119446 28 C 7.349308 7.819786 9.410531 7.634241 5.969767 29 C 6.575061 7.053784 8.279938 6.615472 5.505196 30 C 7.528947 7.979827 9.398252 7.657089 6.297704 31 C 8.912519 9.315702 10.705811 8.968459 7.718095 32 H 1.095536 2.816879 2.633995 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176299 2.632277 34 H 2.720489 1.090097 2.898699 4.205174 3.013713 35 H 2.156734 4.157009 3.525809 1.090357 2.726637 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724733 38 H 3.224586 2.440771 2.697633 3.754807 3.745018 39 H 3.719527 3.919077 2.131040 3.554165 4.901273 40 H 5.164354 5.043938 3.425743 5.676767 6.473868 41 H 5.594661 5.741791 3.423487 5.334125 6.994422 42 H 4.941528 2.862907 3.749426 6.235330 5.514707 43 H 4.949763 5.344549 7.149277 5.826937 3.494838 44 H 6.458259 4.454274 4.801489 7.240106 7.034432 45 H 6.335081 6.866078 8.578392 6.859821 4.841214 46 H 4.560338 5.158789 6.150997 4.602056 3.712586 47 H 8.289507 8.732547 10.400815 8.605157 6.867502 48 H 7.044923 7.487016 8.529237 6.954260 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383640 2.788753 7.981057 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394138 4.197532 6.839914 4.125298 4.818322 22 C 6.637267 7.242008 1.368108 7.991682 8.513464 23 C 2.363006 2.386888 8.611914 1.386856 1.385542 24 C 7.897049 7.742084 1.474970 9.246088 9.113557 25 C 4.527227 4.172290 7.361980 5.128004 4.806465 26 C 9.113414 9.103343 2.508847 10.476026 10.470325 27 C 8.079065 7.506712 2.481873 9.378408 8.881023 28 C 10.306394 10.094893 3.779219 11.661062 11.474065 29 C 9.400934 8.676609 3.761310 10.682296 10.038904 30 C 10.435765 9.904998 4.267204 11.755367 11.279611 31 C 11.788898 11.129892 5.705713 13.093352 12.493627 32 H 2.764009 3.827950 4.316423 3.978459 4.790768 33 H 4.121787 4.472361 3.626699 5.449166 5.724479 34 H 2.942637 4.214235 4.642662 4.232650 5.214962 35 H 4.577614 3.786318 4.055876 5.598609 4.952841 36 H 3.417933 2.943278 5.331432 4.193464 3.797785 37 H 4.595751 4.579263 4.296006 5.552192 5.533390 38 H 3.969435 2.874382 4.901445 5.023341 4.187873 39 H 3.352740 1.083720 6.544933 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870268 3.398654 1.083160 42 H 3.323608 4.699954 7.061428 3.988972 5.211808 43 H 7.551039 8.276480 2.211949 8.896384 9.535875 44 H 5.402229 4.693538 8.106452 5.875231 5.211891 45 H 9.239833 9.497024 2.735935 10.604716 10.837896 46 H 7.305293 6.537634 2.666693 8.560524 7.901772 47 H 11.245073 11.129997 4.657203 12.608269 12.507577 48 H 9.738718 8.758979 4.631820 10.965076 10.087356 21 22 23 24 25 21 C 0.000000 22 C 6.811468 0.000000 23 C 4.763809 8.815021 0.000000 24 C 7.894125 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228528 8.128348 0.000000 26 C 8.980162 3.028774 11.066726 1.400548 9.295113 27 C 8.047140 3.765214 9.704323 1.400289 7.931176 28 C 10.048222 4.410191 12.167559 2.421230 10.159228 29 C 9.221516 4.947467 10.938249 2.420434 8.923964 30 C 10.157375 5.207352 12.109937 2.792412 9.990692 31 C 11.415392 6.621859 13.386667 4.230939 11.103774 32 H 4.775925 4.234029 4.824295 5.696454 5.927200 33 H 3.249922 3.800406 6.104907 4.647139 3.886486 34 H 2.646206 4.410920 5.194179 5.927485 4.133393 35 H 6.317089 4.857264 5.723625 4.842773 6.503501 36 H 5.993518 5.800001 4.322655 6.365256 6.457577 37 H 6.880145 4.686019 5.939094 5.334308 7.534544 38 H 3.771886 5.611239 5.075621 5.596457 3.255599 39 H 4.695311 7.212738 3.374476 7.350495 4.263907 40 H 4.572050 8.505821 2.162047 9.972987 5.820627 41 H 5.659537 9.383926 2.139944 9.782483 5.328562 42 H 1.081186 6.830518 4.884029 8.231128 3.149098 43 H 7.528495 1.079716 9.783724 2.942528 8.467954 44 H 3.131976 8.537502 5.763321 8.743894 1.080287 45 H 9.133862 2.734619 11.312914 2.160691 9.671379 46 H 7.397583 4.023469 8.789951 2.144554 7.166082 47 H 10.926298 5.077217 13.163932 3.406425 11.098948 48 H 9.545809 5.889412 11.089641 3.405707 9.021096 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808790 6.143351 8.076545 7.522089 8.388422 33 H 5.755090 4.909001 6.846565 6.150377 7.016374 34 H 6.962581 6.385375 8.189953 7.704153 8.516625 35 H 6.162549 4.636110 7.099710 5.818030 6.952359 36 H 7.643234 6.328630 8.696035 7.561448 8.660588 37 H 6.466055 5.532124 7.557632 6.772074 7.691279 38 H 6.936990 5.226501 7.792184 6.311365 7.520280 39 H 8.741365 6.936232 9.624962 8.014134 9.302225 40 H 11.144702 10.212320 12.378226 11.543042 12.560936 41 H 11.163367 9.420700 12.093962 10.500017 11.792780 42 H 9.247512 8.547085 10.396249 9.777055 10.636767 43 H 2.923160 4.302691 4.254194 5.302100 5.282165 44 H 9.916621 8.402474 10.679116 9.284997 10.390066 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339949 3.341162 0.000000 34 H 9.893818 2.573857 1.783483 0.000000 35 H 8.200739 3.061796 4.238100 4.687728 0.000000 36 H 9.943482 2.509400 4.736689 4.532743 1.778523 37 H 9.003745 2.491902 4.900990 4.835081 1.775137 38 H 8.697807 4.037876 2.548373 3.499531 3.434283 39 H 10.458417 4.277058 4.511721 4.671526 3.439443 40 H 13.925417 4.518390 6.127529 4.698697 6.488543 41 H 12.943029 5.762704 6.580687 6.223672 5.501801 42 H 11.942090 4.683686 3.643023 2.539146 6.703798 43 H 6.625246 5.171892 4.617356 5.172918 5.919775 44 H 11.413957 6.866883 4.775141 5.184957 7.118370 45 H 4.588771 6.832739 5.972527 6.974464 6.619795 46 H 4.605526 5.574615 4.396592 5.879912 3.792306 47 H 2.671225 8.955800 7.747530 9.034608 8.115519 48 H 2.672553 8.056066 6.631178 8.241825 6.046524 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946223 4.791469 0.000000 39 H 3.052559 4.605699 2.415213 0.000000 40 H 5.022552 6.229364 5.996733 4.954909 0.000000 41 H 4.444076 6.216196 4.751085 2.506493 4.295010 42 H 6.219079 6.998001 4.581568 5.354591 4.198444 43 H 6.846023 5.664851 6.588515 8.267681 9.343655 44 H 7.141367 8.294921 3.774557 4.628906 6.596026 45 H 7.947484 6.666673 7.464464 9.246994 11.185473 46 H 5.505037 4.936391 4.298981 5.911019 9.446099 47 H 9.679162 8.465147 8.829155 10.685872 13.288427 48 H 7.813040 7.194295 6.398696 7.991228 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138505 0.000000 43 H 10.425420 7.478818 0.000000 44 H 5.536319 4.164860 9.324055 0.000000 45 H 11.601781 9.278671 2.277377 10.372211 0.000000 46 H 8.396519 7.964865 4.766832 7.606812 4.292403 47 H 13.148086 11.227681 4.714408 11.628790 2.464819 48 H 10.444461 10.192803 6.321573 9.266637 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890464 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5962174531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3189 2937. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000140 -0.000002969 -0.000001656 2 9 -0.000000038 -0.000002263 -0.000001062 3 9 0.000000081 0.000001124 -0.000001395 4 8 -0.000000016 0.000001341 0.000000327 5 7 -0.000000359 -0.000001197 0.000002260 6 7 0.000000002 -0.000000069 -0.000000847 7 7 -0.000000197 0.000000035 0.000002971 8 7 -0.000000128 -0.000001040 0.000003862 9 7 -0.000000038 0.000002507 0.000001574 10 6 0.000000083 -0.000000046 -0.000000025 11 6 0.000000070 -0.000000397 -0.000001699 12 6 -0.000000083 -0.000001330 0.000001000 13 6 -0.000000015 0.000000338 -0.000000563 14 6 0.000000158 0.000000978 -0.000002780 15 6 0.000000215 -0.000001008 -0.000001463 16 6 0.000000108 -0.000000787 -0.000000880 17 6 0.000000095 0.000001819 -0.000000437 18 6 -0.000000079 -0.000001034 -0.000000864 19 6 -0.000000115 -0.000000600 -0.000001373 20 6 0.000000144 0.000002095 -0.000000676 21 6 -0.000000102 -0.000001814 0.000002720 22 6 0.000000044 -0.000002688 -0.000001111 23 6 0.000000246 0.000000926 -0.000000951 24 6 -0.000000010 -0.000000287 -0.000000298 25 6 -0.000000404 0.000000182 0.000004307 26 6 0.000000019 -0.000001011 -0.000000383 27 6 -0.000000006 0.000001212 0.000000152 28 6 -0.000000163 -0.000000366 0.000000299 29 6 -0.000000047 0.000001900 0.000000671 30 6 -0.000000007 0.000001181 0.000000611 31 6 0.000000254 0.000002072 0.000001020 32 1 0.000000078 -0.000001333 -0.000002228 33 1 -0.000000153 -0.000001258 0.000001401 34 1 -0.000000173 -0.000002399 0.000000506 35 1 0.000000256 0.000001905 -0.000002278 36 1 0.000000256 0.000001418 -0.000003000 37 1 0.000000283 0.000000652 -0.000003883 38 1 0.000000011 0.000001486 0.000001502 39 1 0.000000140 0.000002706 -0.000000008 40 1 0.000000064 -0.000001530 -0.000001549 41 1 0.000000198 0.000003233 -0.000000549 42 1 -0.000000299 -0.000002877 0.000002217 43 1 -0.000000066 -0.000003539 -0.000001034 44 1 -0.000000275 0.000000972 0.000004978 45 1 -0.000000054 -0.000002227 -0.000000740 46 1 0.000000106 0.000001766 0.000000198 47 1 -0.000000015 -0.000000900 0.000000137 48 1 0.000000074 0.000003122 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000075 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= -2.18D-11 DEPred=-5.18D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.25011135D-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= 2.99135053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13251 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00001 0.00001 3.12539 D5 -2.87869 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79971 -0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00003 0.00003 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05203 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0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11790 -0.00000 0.00000 -0.00001 -0.00001 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000038 0.000004 NO Predicted change in Energy=-5.429867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575306 2.611103 2 9 0 -3.549010 -0.892820 1.752689 3 9 0 -6.948412 -0.977039 -1.461310 4 8 0 -0.786730 0.285423 -1.240543 5 7 0 -2.176568 2.001763 0.771946 6 7 0 1.562164 -1.048758 0.241942 7 7 0 -1.970189 2.735659 -0.340516 8 7 0 -3.793225 3.475032 0.761708 9 7 0 8.674540 0.822556 -1.718235 10 6 0 -1.503635 -0.190092 -0.129156 11 6 0 -0.871358 -1.552363 0.278019 12 6 0 -1.367113 0.826947 1.029329 13 6 0 -2.977652 -0.400927 -0.488535 14 6 0 -0.777682 -2.496309 -0.923314 15 6 0 0.491057 -1.368098 0.895000 16 6 0 -3.933644 -0.747346 0.463662 17 6 0 -3.427266 -0.257169 -1.801620 18 6 0 2.658341 -0.942794 1.073574 19 6 0 -5.271764 -0.946247 0.173258 20 6 0 -4.761817 -0.448911 -2.146721 21 6 0 -3.273789 2.445895 1.406122 22 6 0 2.401162 -1.189186 2.394510 23 6 0 -5.660476 -0.789929 -1.148799 24 6 0 3.961476 -0.574990 0.488685 25 6 0 -2.963018 3.608061 -0.300686 26 6 0 5.147290 -0.667893 1.228110 27 6 0 4.015776 -0.122130 -0.835241 28 6 0 6.361362 -0.307413 0.665620 29 6 0 5.226184 0.239272 -1.407626 30 6 0 6.402983 0.149099 -0.656877 31 6 0 7.661386 0.522247 -1.245559 32 1 0 -1.530177 -1.985199 1.038814 33 1 0 -0.318851 1.128051 1.100271 34 1 0 -1.690826 0.404717 1.980772 35 1 0 -0.106674 -2.071762 -1.670566 36 1 0 -1.762969 -2.646169 -1.370753 37 1 0 -0.385888 -3.465413 -0.607134 38 1 0 -1.007183 1.226942 -1.351388 39 1 0 -2.700801 0.002997 -2.562548 40 1 0 -5.980661 -1.210159 0.947707 41 1 0 -5.109350 -0.338297 -3.166633 42 1 0 -3.640985 1.995476 2.317852 43 1 0 3.078620 -1.157072 3.234632 44 1 0 -3.084632 4.365042 -1.061745 45 1 0 5.127619 -1.037410 2.247909 46 1 0 3.095203 -0.057302 -1.403584 47 1 0 7.278734 -0.382190 1.238596 48 1 0 5.267627 0.592329 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542664 4.240034 6.293558 0.000000 5 N 4.969750 3.350234 6.052370 2.987906 0.000000 6 N 2.561670 5.332052 8.679638 3.081413 4.854348 7 N 5.886827 4.476611 6.310548 2.866057 1.348616 8 N 7.035500 4.485512 5.892194 4.818882 2.187283 9 N 9.349407 12.822052 15.728356 9.488537 11.195449 10 C 3.804288 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347192 2.385509 3.818292 12 C 3.566926 2.870806 6.372484 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829040 14 C 3.956143 4.172820 6.377736 2.799777 5.006340 15 C 1.746748 4.157363 7.813503 2.987879 4.299690 16 C 5.211775 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645581 18 C 2.536694 6.244590 9.935619 4.328068 5.669016 19 C 6.519910 2.337805 2.341775 4.861211 4.316182 20 C 7.362220 4.107718 2.351574 4.142671 4.605207 21 C 5.809645 3.367919 5.782863 4.225865 1.342880 22 C 1.716806 5.992021 10.115675 5.054774 5.811238 23 C 7.466644 3.589917 1.338452 4.991812 4.860084 24 C 3.983416 7.622738 11.090076 5.126013 6.662993 25 C 7.005433 4.981733 6.184946 4.081603 2.085482 26 C 4.705203 8.715011 12.394940 6.497358 7.808588 27 C 4.970298 8.032269 11.015273 4.836780 6.740853 28 C 6.079881 9.986986 13.495270 7.421599 8.845329 29 C 6.288641 9.395385 12.235321 6.015413 7.915658 30 C 6.759824 10.292413 13.422930 7.214654 8.892839 31 C 8.194244 11.690375 14.688110 8.451436 10.151090 32 H 2.793709 2.403871 6.051799 3.302107 4.047827 33 H 3.273691 3.865683 7.412434 2.531470 2.079010 34 H 3.199766 2.277822 6.434235 3.347908 2.061010 35 H 4.393190 4.995824 6.931925 2.490727 5.181113 36 H 4.824822 4.002507 5.448212 3.092609 5.134734 37 H 3.899056 4.710874 7.070243 3.825004 5.915945 38 H 5.158977 4.537574 6.337809 0.973316 2.544868 39 H 6.411980 4.488120 4.496153 2.343315 3.922848 40 H 6.935420 2.581012 2.606578 5.831134 4.981813 41 H 8.315987 5.190557 2.588100 4.773247 5.439622 42 H 5.661337 2.944508 5.835837 4.871676 2.129410 43 H 2.453881 6.796431 11.073647 6.086783 6.607576 44 H 7.963911 5.981789 6.605019 4.685681 3.126034 45 H 4.432968 8.691953 12.632991 6.992762 8.047744 46 H 4.894653 7.403089 10.085804 3.900442 6.063353 47 H 6.784591 10.851962 14.493274 8.464251 9.762362 48 H 7.113975 9.871680 12.354622 6.178100 8.226030 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029582 2.255001 0.000000 9 N 7.611176 10.902675 12.985797 0.000000 10 C 3.205331 2.970247 4.412368 10.351129 0.000000 11 C 2.485347 4.469581 5.834892 10.037402 1.556068 12 C 3.566358 2.425563 3.601388 10.410759 1.547609 13 C 4.643621 3.297737 4.153472 11.780605 1.531774 14 C 2.987994 5.397705 6.898530 10.049441 2.544864 15 C 1.294501 4.942171 6.467515 8.865515 2.532863 16 C 5.508530 4.078380 4.235213 12.891530 2.562597 17 C 5.449511 3.635234 4.542456 12.150163 2.549900 18 C 1.380016 6.078977 7.825418 6.863330 4.397177 19 C 6.835041 4.972001 4.698943 14.184703 3.855129 20 C 6.786624 4.604026 4.979403 13.503182 3.841003 21 C 6.079009 2.198654 1.320684 12.456299 3.526889 22 C 2.314559 6.480238 7.924103 7.766405 4.755472 23 C 7.359869 5.167331 5.032549 14.436656 4.321898 24 C 2.458056 6.843437 8.752863 5.388562 5.513376 25 C 6.515956 1.322264 1.354851 12.049948 4.072491 26 C 3.737741 8.043833 9.864794 4.831551 6.804797 27 C 2.835344 6.651578 8.744731 4.834893 5.564807 28 C 4.874566 8.926776 10.836594 3.508616 7.905923 29 C 4.219614 7.691454 9.824760 3.511105 6.863622 30 C 5.067175 8.769286 10.818358 2.596150 7.931466 31 C 6.471570 9.923987 11.998174 1.157623 9.260205 32 H 3.327837 4.937880 5.917119 10.937141 2.141791 33 H 3.002239 2.717938 4.206450 9.429654 2.157013 34 H 3.964601 3.301471 3.915742 11.013540 2.200143 35 H 2.736648 5.324756 7.090384 9.246029 2.805019 36 H 4.026043 5.483467 6.792528 11.004290 2.764260 37 H 3.218083 6.405809 7.851971 10.085265 3.493644 38 H 3.784053 2.055595 4.157056 9.697106 1.936054 39 H 5.210012 3.597036 4.929411 11.436036 2.718803 40 H 7.577491 5.771732 5.174020 15.033765 4.716347 41 H 7.525439 5.224029 5.630766 13.908309 4.716928 42 H 6.375698 3.225888 2.152638 13.012990 3.915714 43 H 3.356719 7.309276 8.648353 7.730727 5.766037 44 H 7.252692 2.101676 2.149233 12.298712 4.911060 45 H 4.091027 8.444813 10.107047 5.636525 7.095204 46 H 2.457835 5.881237 8.038428 5.657045 4.774004 47 H 5.840959 9.887221 11.734303 3.484614 8.890312 48 H 4.855243 7.832879 10.030381 3.488476 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865574 4.488804 17 C 3.540492 3.665217 1.395353 3.578472 4.884586 18 C 3.669232 4.397524 5.873519 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878722 5.823141 20 C 4.715150 4.820698 2.436212 4.643478 6.139191 21 C 4.798996 2.529502 3.432466 6.006846 5.383480 22 C 3.914182 4.486469 6.153450 4.777193 2.434962 23 C 5.054974 5.078533 2.790128 5.177282 6.507899 24 C 4.935173 5.536387 7.009762 5.305171 3.583004 25 C 5.598207 3.471376 4.013413 6.513578 6.174339 26 C 6.157036 6.686666 8.308599 6.563309 4.720355 27 C 5.212389 5.775194 7.007565 5.349928 4.119443 28 C 7.349312 7.819743 9.410526 7.634261 5.969769 29 C 6.575058 7.053770 8.279947 6.615465 5.505193 30 C 7.528947 7.979797 9.398254 7.657097 6.297704 31 C 8.912520 9.315671 10.705814 8.968466 7.718096 32 H 1.095536 2.816886 2.633989 2.162736 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632271 34 H 2.720489 1.090097 2.898699 4.205175 3.013700 35 H 2.156734 4.157001 3.525820 1.090357 2.726638 36 H 2.170214 4.240240 2.700903 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724733 38 H 3.224586 2.440770 2.697633 3.754800 3.745026 39 H 3.719520 3.919082 2.131040 3.554153 4.901275 40 H 5.164355 5.043937 3.425742 5.676785 6.473860 41 H 5.594654 5.741797 3.423487 5.334120 6.994420 42 H 4.941550 2.862909 3.749476 6.235367 5.514700 43 H 4.949763 5.344552 7.149277 5.826932 3.494838 44 H 6.458268 4.454276 4.801507 7.240118 7.034437 45 H 6.335091 6.866025 8.578383 6.859856 4.841221 46 H 4.560330 5.158801 6.151013 4.602028 3.712580 47 H 8.289512 8.732495 10.400807 8.605184 6.867505 48 H 7.044916 7.487012 8.529250 6.954242 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765459 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394176 4.197585 6.839881 4.125347 4.818384 22 C 6.637255 7.242011 1.368108 7.991669 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742094 1.474970 9.246083 9.113567 25 C 4.527242 4.172329 7.361967 5.128026 4.806511 26 C 9.113399 9.103349 2.508848 10.476014 10.470331 27 C 8.079067 7.506730 2.481873 9.378413 8.881042 28 C 10.306380 10.094901 3.779219 11.661052 11.474075 29 C 9.400935 8.676628 3.761310 10.682301 10.038926 30 C 10.435759 9.905013 4.267205 11.755365 11.279628 31 C 11.788893 11.129909 5.705714 13.093352 12.493647 32 H 2.764006 3.827936 4.316423 3.978451 4.790752 33 H 4.121785 4.472365 3.626677 5.449166 5.724484 34 H 2.942635 4.214238 4.642634 4.232650 5.214965 35 H 4.577631 3.786325 4.055882 5.598627 4.952851 36 H 3.417958 2.943272 5.331436 4.193488 3.797783 37 H 4.595765 4.579258 4.296012 5.552205 5.533386 38 H 3.969433 2.874387 4.901455 5.023341 4.187878 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323664 4.700015 7.061386 3.989043 5.211881 43 H 7.551026 8.276485 2.211950 8.896368 9.535875 44 H 5.402240 4.693575 8.106445 5.875251 5.211935 45 H 9.239813 9.497026 2.735936 10.604699 10.837899 46 H 7.305303 6.537658 2.666694 8.560536 7.901796 47 H 11.245055 11.130003 4.657202 12.608255 12.507585 48 H 9.738724 8.759003 4.631821 10.965088 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.763870 8.815013 0.000000 24 C 7.894080 2.538501 9.762659 0.000000 25 C 2.088158 7.684536 5.228564 8.128324 0.000000 26 C 8.980085 3.028771 11.066724 1.400548 9.295058 27 C 8.047125 3.765220 9.704335 1.400289 7.931182 28 C 10.048143 4.410189 12.167560 2.421230 10.159171 29 C 9.221492 4.947472 10.938263 2.420435 8.923962 30 C 10.157320 5.207354 12.109946 2.792413 9.990659 31 C 11.415335 6.621862 13.386678 4.230940 11.103738 32 H 4.775949 4.234026 4.824281 5.696454 5.927212 33 H 3.249910 3.800410 6.104909 4.647105 3.886483 34 H 2.646205 4.410904 5.194180 5.927451 4.133393 35 H 6.317108 4.857265 5.723640 4.842782 6.503512 36 H 5.993557 5.799999 4.322667 6.365263 6.457597 37 H 6.880170 4.686014 5.939099 5.334317 7.534557 38 H 3.771898 5.611260 5.075623 5.596463 3.255609 39 H 4.695361 7.212749 3.374477 7.350512 4.263949 40 H 4.572093 8.505800 2.162048 9.972976 5.820644 41 H 5.659602 9.383928 2.139944 9.782498 5.328614 42 H 1.081186 6.830483 4.884106 8.231074 3.149098 43 H 7.528474 1.079716 9.783714 2.942530 8.467961 44 H 3.131976 8.537510 5.763356 8.743877 1.080287 45 H 9.133766 2.734611 11.312907 2.160692 9.671306 46 H 7.397601 4.023478 8.789970 2.144554 7.166123 47 H 10.926200 5.077212 13.163929 3.406425 11.098872 48 H 9.545804 5.889419 11.089661 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755037 4.908987 6.846511 6.150357 7.016335 34 H 6.962530 6.385359 8.189901 7.704132 8.516588 35 H 6.162573 4.636100 7.099731 5.818023 6.952368 36 H 7.643255 6.328621 8.696054 7.561441 8.660596 37 H 6.466088 5.532108 7.557662 6.772063 7.691290 38 H 6.936984 5.226521 7.792176 6.311380 7.520282 39 H 8.741379 6.936256 9.624979 8.014160 9.302247 40 H 11.144683 10.212319 12.378209 11.543042 12.560928 41 H 11.163380 9.420724 12.093980 10.500046 11.792805 42 H 9.247424 8.547061 10.396159 9.777021 10.636702 43 H 2.923153 4.302701 4.254191 5.302110 5.282170 44 H 9.916572 8.402488 10.679065 9.285003 10.390040 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339909 3.341170 0.000000 34 H 9.893780 2.573867 1.783483 0.000000 35 H 8.200747 3.061796 4.238085 4.687724 0.000000 36 H 9.943490 2.509400 4.736684 4.532751 1.778523 37 H 9.003756 2.491902 4.900984 4.835083 1.775137 38 H 8.697808 4.037876 2.548374 3.499530 3.434275 39 H 10.458441 4.277043 4.511726 4.671529 3.439441 40 H 13.925411 4.518384 6.127528 4.698695 6.488563 41 H 12.943058 5.762686 6.580693 6.223676 5.501808 42 H 11.942022 4.683719 3.643008 2.539145 6.703825 43 H 6.625252 5.171888 4.617369 5.172907 5.919774 44 H 11.413928 6.866894 4.775140 5.184956 7.118381 45 H 4.588771 6.832750 5.972464 6.974403 6.619830 46 H 4.605526 5.574607 4.396603 5.879915 3.792274 47 H 2.671226 8.955806 7.747467 9.034548 8.115548 48 H 2.672554 8.056059 6.631169 8.241814 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791463 0.000000 39 H 3.052537 4.605685 2.415221 0.000000 40 H 5.022580 6.229381 5.996732 4.954909 0.000000 41 H 4.444066 6.216187 4.751091 2.506494 4.295011 42 H 6.219134 6.998036 4.581581 5.354646 4.198509 43 H 6.846019 5.664841 6.588542 8.267694 9.343630 44 H 7.141383 8.294933 3.774567 4.628949 6.596040 45 H 7.947517 6.666726 7.464450 9.247005 11.185449 46 H 5.505011 4.936350 4.299020 5.911048 9.446108 47 H 9.679188 8.465188 8.829141 10.685886 13.288405 48 H 7.813022 7.194269 6.398719 7.991258 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138580 0.000000 43 H 10.425423 7.478779 0.000000 44 H 5.536373 4.164859 9.324070 0.000000 45 H 11.601791 9.278562 2.277354 10.372144 0.000000 46 H 8.396546 7.964874 4.766846 7.606861 4.292404 47 H 13.148102 11.227571 4.714399 11.628720 2.464816 48 H 10.444494 10.192788 6.321586 9.266665 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951244006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3536. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000040 -0.000003000 -0.000001648 2 9 -0.000000016 -0.000002289 -0.000001176 3 9 0.000000239 0.000001204 -0.000001328 4 8 0.000000163 0.000001411 0.000000405 5 7 0.000000081 -0.000001029 0.000002371 6 7 0.000000181 -0.000000247 -0.000001206 7 7 -0.000000135 0.000000422 0.000003206 8 7 -0.000000366 -0.000001170 0.000003929 9 7 0.000000109 0.000002683 0.000001484 10 6 -0.000000102 0.000000134 -0.000000233 11 6 0.000000106 -0.000000458 -0.000001658 12 6 -0.000000228 -0.000001325 0.000001029 13 6 0.000000189 0.000000367 -0.000000495 14 6 0.000000282 0.000000985 -0.000002778 15 6 -0.000000136 -0.000001038 -0.000001267 16 6 -0.000000212 -0.000000877 -0.000000875 17 6 0.000000105 0.000001736 -0.000000345 18 6 -0.000000019 -0.000001116 -0.000000840 19 6 0.000000287 -0.000000578 -0.000001081 20 6 0.000000093 0.000002091 -0.000000576 21 6 -0.000000516 -0.000001903 0.000002790 22 6 -0.000000133 -0.000002485 -0.000001070 23 6 -0.000000031 0.000000860 -0.000001304 24 6 -0.000000006 -0.000000277 -0.000000361 25 6 -0.000000253 0.000000015 0.000003961 26 6 -0.000000049 -0.000001118 -0.000000284 27 6 0.000000074 0.000001203 0.000000238 28 6 0.000000157 -0.000000294 0.000000036 29 6 0.000000065 0.000002006 0.000000653 30 6 -0.000000008 0.000001237 0.000000680 31 6 -0.000000133 0.000001715 0.000001246 32 1 0.000000073 -0.000001288 -0.000002238 33 1 -0.000000144 -0.000001375 0.000001366 34 1 -0.000000093 -0.000002382 0.000000462 35 1 0.000000202 0.000001868 -0.000002226 36 1 0.000000241 0.000001448 -0.000003004 37 1 0.000000242 0.000000637 -0.000003834 38 1 -0.000000096 0.000001422 0.000001438 39 1 0.000000134 0.000002752 -0.000000023 40 1 -0.000000021 -0.000001518 -0.000001634 41 1 0.000000178 0.000003253 -0.000000535 42 1 -0.000000220 -0.000002956 0.000002240 43 1 -0.000000118 -0.000003483 -0.000001025 44 1 -0.000000214 0.000000951 0.000004935 45 1 -0.000000074 -0.000002231 -0.000000839 46 1 0.000000057 0.000001815 0.000000251 47 1 -0.000000073 -0.000000909 0.000000033 48 1 0.000000098 0.000003135 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.68D-11 DEPred=-5.43D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.01875951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135046D-03 Quartic linear search produced a step of -0.26434. Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.197202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575291 2.611109 2 9 0 -3.549013 -0.892823 1.752687 3 9 0 -6.948406 -0.977036 -1.461321 4 8 0 -0.786726 0.285428 -1.240535 5 7 0 -2.176574 2.001763 0.771950 6 7 0 1.562166 -1.048759 0.241945 7 7 0 -1.970193 2.735662 -0.340509 8 7 0 -3.793245 3.475017 0.761699 9 7 0 8.674541 0.822546 -1.718244 10 6 0 -1.503634 -0.190089 -0.129150 11 6 0 -0.871357 -1.552360 0.278026 12 6 0 -1.367116 0.826950 1.029335 13 6 0 -2.977649 -0.400925 -0.488534 14 6 0 -0.777682 -2.496308 -0.923305 15 6 0 0.491059 -1.368093 0.895006 16 6 0 -3.933643 -0.747347 0.463660 17 6 0 -3.427259 -0.257165 -1.801620 18 6 0 2.658344 -0.942791 1.073575 19 6 0 -5.271762 -0.946248 0.173252 20 6 0 -4.761810 -0.448906 -2.146725 21 6 0 -3.273804 2.445885 1.406118 22 6 0 2.401165 -1.189173 2.394513 23 6 0 -5.660471 -0.789926 -1.148806 24 6 0 3.961479 -0.574991 0.488683 25 6 0 -2.963031 3.608053 -0.300689 26 6 0 5.147295 -0.667907 1.228104 27 6 0 4.015776 -0.122122 -0.835240 28 6 0 6.361367 -0.307429 0.665612 29 6 0 5.226184 0.239277 -1.407626 30 6 0 6.402985 0.149093 -0.656882 31 6 0 7.661387 0.522237 -1.245566 32 1 0 -1.530176 -1.985193 1.038822 33 1 0 -0.318855 1.128056 1.100279 34 1 0 -1.690830 0.404719 1.980777 35 1 0 -0.106672 -2.071763 -1.670558 36 1 0 -1.762968 -2.646167 -1.370744 37 1 0 -0.385889 -3.465412 -0.607123 38 1 0 -1.007181 1.226946 -1.351382 39 1 0 -2.700793 0.003004 -2.562546 40 1 0 -5.980662 -1.210161 0.947698 41 1 0 -5.109341 -0.338290 -3.166637 42 1 0 -3.641004 1.995463 2.317845 43 1 0 3.078624 -1.157053 3.234635 44 1 0 -3.084645 4.365033 -1.061749 45 1 0 5.127625 -1.037432 2.247899 46 1 0 3.095201 -0.057285 -1.403579 47 1 0 7.278740 -0.382216 1.238583 48 1 0 5.267625 0.592342 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969746 3.350233 6.052365 2.987906 0.000000 6 N 2.561670 5.332054 8.679637 3.081411 4.854355 7 N 5.886821 4.476611 6.310543 2.866058 1.348616 8 N 7.035498 4.485503 5.892167 4.818878 2.187283 9 N 9.349406 12.822056 15.728350 9.488534 11.195460 10 C 3.804285 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127212 6.347192 2.385509 3.818291 12 C 3.566922 2.870807 6.372483 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172813 6.377734 2.799781 5.006340 15 C 1.746747 4.157365 7.813504 2.987876 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277185 17 C 6.212560 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244595 9.935619 4.328064 5.669022 19 C 6.519914 2.337805 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351574 4.142671 4.605203 21 C 5.809643 3.367911 5.782844 4.225862 1.342880 22 C 1.716806 5.992026 10.115678 5.054767 5.811238 23 C 7.466648 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622743 11.090074 5.126009 6.663002 25 C 7.005428 4.981728 6.184927 4.081599 2.085482 26 C 4.705203 8.715018 12.394940 6.497355 7.808602 27 C 4.970297 8.032271 11.015269 4.836774 6.740857 28 C 6.079881 9.986993 13.495268 7.421597 8.845344 29 C 6.288640 9.395388 12.235316 6.015408 7.915664 30 C 6.759824 10.292418 13.422926 7.214650 8.892850 31 C 8.194243 11.690380 14.688105 8.451433 10.151101 32 H 2.793710 2.403867 6.051803 3.302107 4.047824 33 H 3.273684 3.865684 7.412433 2.531470 2.079011 34 H 3.199763 2.277824 6.434235 3.347908 2.061010 35 H 4.393190 4.995819 6.931921 2.490731 5.181115 36 H 4.824824 4.002498 5.448208 3.092613 5.134732 37 H 3.899060 4.710867 7.070241 3.825007 5.915944 38 H 5.158972 4.537573 6.337805 0.973316 2.544869 39 H 6.411979 4.488120 4.496153 2.343316 3.922844 40 H 6.935427 2.581013 2.606578 5.831134 4.981810 41 H 8.315989 5.190557 2.588100 4.773248 5.439617 42 H 5.661336 2.944497 5.835816 4.871673 2.129410 43 H 2.453881 6.796436 11.073650 6.086774 6.607574 44 H 7.963906 5.981783 6.604998 4.685677 3.126034 45 H 4.432968 8.691961 12.632993 6.992759 8.047761 46 H 4.894652 7.403088 10.085798 3.900435 6.063350 47 H 6.784592 10.851970 14.493274 8.464249 9.762380 48 H 7.113974 9.871681 12.354615 6.178095 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902684 12.985816 0.000000 10 C 3.205332 2.970246 4.412362 10.351130 0.000000 11 C 2.485347 4.469581 5.834886 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410768 1.547609 13 C 4.643620 3.297735 4.153457 11.780603 1.531774 14 C 2.987992 5.397707 6.898521 10.049440 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508532 4.078379 4.235198 12.891531 2.562597 17 C 5.449509 3.635230 4.542437 12.150156 2.549900 18 C 1.380016 6.078980 7.825426 6.863330 4.397177 19 C 6.835042 4.971998 4.698922 14.184701 3.855128 20 C 6.786622 4.604021 4.979380 13.503175 3.841003 21 C 6.079017 2.198654 1.320684 12.456317 3.526884 22 C 2.314559 6.480235 7.924107 7.766404 4.755471 23 C 7.359869 5.167327 5.032525 14.436651 4.321898 24 C 2.458056 6.843443 8.752877 5.388561 5.513377 25 C 6.515962 1.322263 1.354851 12.049963 4.072487 26 C 3.737741 8.043845 9.864816 4.831551 6.804799 27 C 2.835346 6.651580 8.744738 4.834892 5.564806 28 C 4.874566 8.926789 10.836617 3.508616 7.905925 29 C 4.219615 7.691457 9.824769 3.511104 6.863622 30 C 5.067175 8.769295 10.818376 2.596150 7.931467 31 C 6.471570 9.923997 11.998193 1.157623 9.260205 32 H 3.327837 4.937878 5.917109 10.937141 2.141790 33 H 3.002249 2.717938 4.206454 9.429665 2.157013 34 H 3.964608 3.301471 3.915742 11.013549 2.200143 35 H 2.736645 5.324760 7.090379 9.246027 2.805020 36 H 4.026040 5.483467 6.792514 11.004287 2.764260 37 H 3.218081 6.405811 7.851962 10.085265 3.493645 38 H 3.784054 2.055597 4.157053 9.697107 1.936053 39 H 5.210009 3.597032 4.929395 11.436027 2.718803 40 H 7.577492 5.771729 5.174001 15.033766 4.716347 41 H 7.525437 5.224024 5.630741 13.908299 4.716928 42 H 6.375706 3.225888 2.152638 13.013008 3.915708 43 H 3.356719 7.309270 8.648356 7.730725 5.766034 44 H 7.252697 2.101676 2.149233 12.298726 4.911056 45 H 4.091025 8.444828 10.107073 5.636526 7.095206 46 H 2.457837 5.881231 8.038425 5.657044 4.774001 47 H 5.840958 9.887237 11.734331 3.484614 8.890315 48 H 4.855245 7.832879 10.030386 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865569 4.488805 17 C 3.540494 3.665216 1.395353 3.578472 4.884586 18 C 3.669232 4.397529 5.873519 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878717 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798990 2.529501 3.432454 6.006839 5.383481 22 C 3.914182 4.486469 6.153449 4.777194 2.434962 23 C 5.054974 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536395 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013403 6.513572 6.174339 26 C 6.157034 6.686677 8.308600 6.563304 4.720354 27 C 5.212390 5.775197 7.007563 5.349930 4.119444 28 C 7.349311 7.819754 9.410527 7.634256 5.969769 29 C 6.575058 7.053775 8.279944 6.615467 5.505194 30 C 7.528947 7.979805 9.398253 7.657095 6.297704 31 C 8.912520 9.315680 10.705813 8.968465 7.718096 32 H 1.095536 2.816883 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720488 1.090097 2.898700 4.205174 3.013703 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163085 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697631 3.754802 3.745025 39 H 3.719522 3.919081 2.131040 3.554156 4.901275 40 H 5.164354 5.043937 3.425742 5.676780 6.473862 41 H 5.594656 5.741795 3.423487 5.334121 6.994420 42 H 4.941543 2.862909 3.749464 6.235357 5.514701 43 H 4.949763 5.344550 7.149277 5.826934 3.494838 44 H 6.458264 4.454275 4.801497 7.240113 7.034436 45 H 6.335088 6.866038 8.578385 6.859848 4.841219 46 H 4.560332 5.158800 6.151009 4.602034 3.712582 47 H 8.289511 8.732508 10.400808 8.605178 6.867504 48 H 7.044918 7.487015 8.529246 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765456 0.000000 19 C 1.383641 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394163 4.197572 6.839890 4.125332 4.818368 22 C 6.637258 7.242010 1.368108 7.991672 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742090 1.474970 9.246084 9.113564 25 C 4.527232 4.172315 7.361973 5.128013 4.806493 26 C 9.113403 9.103346 2.508848 10.476017 10.470329 27 C 8.079066 7.506724 2.481873 9.378411 8.881036 28 C 10.306383 10.094898 3.779219 11.661054 11.474071 29 C 9.400935 8.676622 3.761310 10.682299 10.038919 30 C 10.435760 9.905008 4.267204 11.755365 11.279623 31 C 11.788894 11.129904 5.705714 13.093351 12.493640 32 H 2.764006 3.827940 4.316423 3.978453 4.790757 33 H 4.121786 4.472364 3.626683 5.449166 5.724482 34 H 2.942636 4.214238 4.642641 4.232650 5.214965 35 H 4.577627 3.786323 4.055880 5.598622 4.952849 36 H 3.417950 2.943272 5.331434 4.193481 3.797783 37 H 4.595760 4.579258 4.296012 5.552200 5.533386 38 H 3.969432 2.874383 4.901454 5.023338 4.187874 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323650 4.700001 7.061396 3.989024 5.211864 43 H 7.551029 8.276483 2.211949 8.896372 9.535874 44 H 5.402230 4.693560 8.106450 5.875237 5.211915 45 H 9.239818 9.497025 2.735936 10.604703 10.837897 46 H 7.305300 6.537651 2.666694 8.560533 7.901788 47 H 11.245059 11.130000 4.657203 12.608258 12.507582 48 H 9.738723 8.758996 4.631821 10.965084 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763852 8.815015 0.000000 24 C 7.894093 2.538501 9.762658 0.000000 25 C 2.088158 7.684536 5.228547 8.128334 0.000000 26 C 8.980105 3.028771 11.066724 1.400548 9.295075 27 C 8.047132 3.765218 9.704331 1.400289 7.931186 28 C 10.048164 4.410189 12.167559 2.421230 10.159190 29 C 9.221501 4.947471 10.938259 2.420434 8.923968 30 C 10.157336 5.207354 12.109943 2.792413 9.990673 31 C 11.415352 6.621861 13.386674 4.230940 11.103753 32 H 4.775940 4.234027 4.824285 5.696454 5.927206 33 H 3.249914 3.800408 6.104908 4.647115 3.886485 34 H 2.646205 4.410907 5.194181 5.927460 4.133392 35 H 6.317104 4.857264 5.723636 4.842778 6.503510 36 H 5.993545 5.800000 4.322663 6.365261 6.457588 37 H 6.880162 4.686016 5.939096 5.334316 7.534552 38 H 3.771896 5.611255 5.075620 5.596463 3.255607 39 H 4.695349 7.212745 3.374477 7.350506 4.263935 40 H 4.572078 8.505806 2.162048 9.972978 5.820632 41 H 5.659586 9.383927 2.139944 9.782493 5.328595 42 H 1.081186 6.830490 4.884088 8.231088 3.149098 43 H 7.528478 1.079716 9.783716 2.942529 8.467960 44 H 3.131976 8.537509 5.763337 8.743886 1.080287 45 H 9.133790 2.734613 11.312908 2.160692 9.671327 46 H 7.397600 4.023476 8.789964 2.144554 7.166118 47 H 10.926226 5.077213 13.163930 3.406425 11.098896 48 H 9.545810 5.889417 11.089654 3.405707 9.021116 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755051 4.908992 6.846525 6.150364 7.016346 34 H 6.962542 6.385364 8.189914 7.704138 8.516598 35 H 6.162566 4.636101 7.099725 5.818024 6.952365 36 H 7.643249 6.328622 8.696049 7.561442 8.660593 37 H 6.466081 5.532113 7.557656 6.772067 7.691289 38 H 6.936987 5.226518 7.792180 6.311378 7.520283 39 H 8.741374 6.936249 9.624973 8.014152 9.302240 40 H 11.144688 10.212319 12.378213 11.543042 12.560930 41 H 11.163376 9.420717 12.093974 10.500037 11.792797 42 H 9.247446 8.547069 10.396182 9.777032 10.636719 43 H 2.923154 4.302698 4.254191 5.302108 5.282168 44 H 9.916589 8.402491 10.679083 9.285008 10.390053 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339920 3.341167 0.000000 34 H 9.893790 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687725 0.000000 36 H 9.943487 2.509400 4.736685 4.532748 1.778523 37 H 9.003755 2.491902 4.900986 4.835081 1.775137 38 H 8.697810 4.037876 2.548375 3.499531 3.434279 39 H 10.458433 4.277047 4.511725 4.671529 3.439443 40 H 13.925413 4.518385 6.127528 4.698696 6.488557 41 H 12.943049 5.762691 6.580692 6.223676 5.501807 42 H 11.942041 4.683708 3.643012 2.539145 6.703819 43 H 6.625250 5.171889 4.617365 5.172908 5.919773 44 H 11.413943 6.866888 4.775142 5.184956 7.118379 45 H 4.588771 6.832747 5.972480 6.974417 6.619820 46 H 4.605526 5.574609 4.396603 5.879916 3.792281 47 H 2.671226 8.955805 7.747483 9.034562 8.115540 48 H 2.672554 8.056061 6.631173 8.241817 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052543 4.605689 2.415217 0.000000 40 H 5.022572 6.229375 5.996730 4.954909 0.000000 41 H 4.444068 6.216189 4.751087 2.506494 4.295010 42 H 6.219119 6.998025 4.581579 5.354634 4.198491 43 H 6.846020 5.664845 6.588536 8.267690 9.343637 44 H 7.141375 8.294928 3.774564 4.628934 6.596027 45 H 7.947509 6.666714 7.464455 9.247001 11.185455 46 H 5.505016 4.936361 4.299013 5.911039 9.446106 47 H 9.679182 8.465180 8.829146 10.685881 13.288410 48 H 7.813026 7.194277 6.398716 7.991249 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138563 0.000000 43 H 10.425421 7.478786 0.000000 44 H 5.536351 4.164859 9.324067 0.000000 45 H 11.601788 9.278588 2.277359 10.372164 0.000000 46 H 8.396538 7.964874 4.766843 7.606855 4.292403 47 H 13.148097 11.227599 4.714401 11.628743 2.464817 48 H 10.444484 10.192795 6.321583 9.266666 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956074403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2582. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3360 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3080 376. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000009 -0.000002979 -0.000001633 2 9 -0.000000034 -0.000002270 -0.000001068 3 9 0.000000193 0.000001167 -0.000001346 4 8 0.000000059 0.000001308 0.000000447 5 7 -0.000000036 -0.000000977 0.000002447 6 7 0.000000010 -0.000000162 -0.000001030 7 7 -0.000000360 0.000000185 0.000002995 8 7 -0.000000241 -0.000001191 0.000003920 9 7 0.000000071 0.000002585 0.000001530 10 6 0.000000043 0.000000024 -0.000000250 11 6 0.000000121 -0.000000444 -0.000001711 12 6 -0.000000212 -0.000001346 0.000000956 13 6 0.000000146 0.000000338 -0.000000452 14 6 0.000000245 0.000001002 -0.000002758 15 6 0.000000031 -0.000001025 -0.000001450 16 6 -0.000000079 -0.000000886 -0.000000931 17 6 0.000000039 0.000001803 -0.000000424 18 6 0.000000003 -0.000001067 -0.000000853 19 6 0.000000059 -0.000000574 -0.000001243 20 6 0.000000132 0.000002090 -0.000000607 21 6 -0.000000417 -0.000001841 0.000002786 22 6 -0.000000068 -0.000002587 -0.000001065 23 6 0.000000075 0.000000906 -0.000001158 24 6 0.000000022 -0.000000288 -0.000000305 25 6 -0.000000147 0.000000223 0.000004080 26 6 -0.000000020 -0.000001087 -0.000000330 27 6 0.000000059 0.000001217 0.000000213 28 6 0.000000037 -0.000000246 0.000000006 29 6 0.000000175 0.000001957 0.000000684 30 6 0.000000060 0.000001205 0.000000628 31 6 -0.000000191 0.000001862 0.000001225 32 1 0.000000063 -0.000001319 -0.000002231 33 1 -0.000000145 -0.000001298 0.000001375 34 1 -0.000000124 -0.000002413 0.000000533 35 1 0.000000212 0.000001880 -0.000002245 36 1 0.000000241 0.000001431 -0.000003007 37 1 0.000000259 0.000000653 -0.000003859 38 1 -0.000000042 0.000001447 0.000001482 39 1 0.000000136 0.000002709 -0.000000020 40 1 0.000000015 -0.000001520 -0.000001598 41 1 0.000000200 0.000003236 -0.000000519 42 1 -0.000000217 -0.000002939 0.000002241 43 1 -0.000000098 -0.000003510 -0.000001022 44 1 -0.000000241 0.000000978 0.000004948 45 1 -0.000000073 -0.000002208 -0.000000802 46 1 0.000000055 0.000001771 0.000000221 47 1 -0.000000085 -0.000000894 0.000000075 48 1 0.000000077 0.000003096 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000064 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.00D-11 DEPred=-1.20D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.94996165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.194213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575313 2.611100 2 9 0 -3.549010 -0.892817 1.752688 3 9 0 -6.948414 -0.977031 -1.461309 4 8 0 -0.786730 0.285418 -1.240547 5 7 0 -2.176562 2.001760 0.771945 6 7 0 1.562162 -1.048763 0.241940 7 7 0 -1.970187 2.735655 -0.340518 8 7 0 -3.793211 3.475039 0.761719 9 7 0 8.674535 0.822570 -1.718230 10 6 0 -1.503635 -0.190096 -0.129159 11 6 0 -0.871360 -1.552369 0.278016 12 6 0 -1.367108 0.826943 1.029326 13 6 0 -2.977652 -0.400928 -0.488537 14 6 0 -0.777685 -2.496315 -0.923317 15 6 0 0.491056 -1.368105 0.894998 16 6 0 -3.933644 -0.747344 0.463662 17 6 0 -3.427266 -0.257171 -1.801622 18 6 0 2.658339 -0.942798 1.073573 19 6 0 -5.271765 -0.946241 0.173258 20 6 0 -4.761818 -0.448910 -2.146721 21 6 0 -3.273776 2.445899 1.406130 22 6 0 2.401159 -1.189191 2.394508 23 6 0 -5.660477 -0.789923 -1.148799 24 6 0 3.961474 -0.574991 0.488685 25 6 0 -2.963011 3.608062 -0.300682 26 6 0 5.147285 -0.667880 1.228115 27 6 0 4.015775 -0.122141 -0.835245 28 6 0 6.361357 -0.307396 0.665626 29 6 0 5.226182 0.239265 -1.407629 30 6 0 6.402979 0.149105 -0.656875 31 6 0 7.661381 0.522257 -1.245555 32 1 0 -1.530180 -1.985203 1.038811 33 1 0 -0.318845 1.128044 1.100266 34 1 0 -1.690821 0.404712 1.980769 35 1 0 -0.106674 -2.071769 -1.670568 36 1 0 -1.762972 -2.646172 -1.370757 37 1 0 -0.385894 -3.465419 -0.607136 38 1 0 -1.007184 1.226937 -1.351393 39 1 0 -2.700801 0.002993 -2.562551 40 1 0 -5.980663 -1.210150 0.947708 41 1 0 -5.109352 -0.338296 -3.166633 42 1 0 -3.640968 1.995482 2.317863 43 1 0 3.078616 -1.157076 3.234632 44 1 0 -3.084626 4.365043 -1.061740 45 1 0 5.127614 -1.037388 2.247916 46 1 0 3.095203 -0.057322 -1.403591 47 1 0 7.278727 -0.382162 1.238605 48 1 0 5.267626 0.592314 -2.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723036 4.678976 0.000000 4 O 4.542664 4.240034 6.293557 0.000000 5 N 4.969747 3.350231 6.052370 2.987907 0.000000 6 N 2.561670 5.332050 8.679638 3.081412 4.854344 7 N 5.886826 4.476606 6.310542 2.866057 1.348616 8 N 7.035495 4.485512 5.892205 4.818887 2.187283 9 N 9.349407 12.822046 15.728353 9.488532 11.195435 10 C 3.804287 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347192 2.385509 3.818291 12 C 3.566923 2.870805 6.372484 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956143 4.172823 6.377739 2.799777 5.006340 15 C 1.746747 4.157363 7.813503 2.987880 4.299688 16 C 5.211774 1.353031 3.584286 3.724781 3.277186 17 C 6.212559 3.612753 3.610054 2.753478 3.645583 18 C 2.536694 6.244588 9.935617 4.328067 5.669009 19 C 6.519908 2.337806 2.341775 4.861211 4.316181 20 C 7.362219 4.107718 2.351574 4.142670 4.605209 21 C 5.809639 3.367919 5.782873 4.225869 1.342880 22 C 1.716806 5.992018 10.115674 5.054773 5.811231 23 C 7.466643 3.589917 1.338452 4.991812 4.860084 24 C 3.983417 7.622735 11.090075 5.126010 6.662984 25 C 7.005430 4.981730 6.184947 4.081606 2.085482 26 C 4.705203 8.715006 12.394939 6.497353 7.808573 27 C 4.970298 8.032267 11.015272 4.836778 6.740849 28 C 6.079881 9.986981 13.495268 7.421594 8.845313 29 C 6.288641 9.395383 12.235320 6.015410 7.915653 30 C 6.759824 10.292409 13.422928 7.214650 8.892828 31 C 8.194244 11.690371 14.688108 8.451431 10.151077 32 H 2.793708 2.403872 6.051799 3.302107 4.047826 33 H 3.273689 3.865682 7.412434 2.531470 2.079011 34 H 3.199761 2.277822 6.434236 3.347908 2.061009 35 H 4.393189 4.995827 6.931929 2.490728 5.181114 36 H 4.824822 4.002511 5.448215 3.092608 5.134735 37 H 3.899056 4.710877 7.070245 3.825005 5.915945 38 H 5.158979 4.537572 6.337805 0.973316 2.544870 39 H 6.411979 4.488120 4.496154 2.343315 3.922851 40 H 6.935419 2.581013 2.606578 5.831134 4.981811 41 H 8.315986 5.190557 2.588100 4.773247 5.439625 42 H 5.661328 2.944512 5.835853 4.871681 2.129410 43 H 2.453881 6.796427 11.073645 6.086782 6.607569 44 H 7.963909 5.981785 6.605018 4.685684 3.126034 45 H 4.432968 8.691948 12.632990 6.992757 8.047726 46 H 4.894654 7.403088 10.085804 3.900443 6.063356 47 H 6.784591 10.851956 14.493272 8.464245 9.762343 48 H 7.113975 9.871678 12.354621 6.178098 8.226028 6 7 8 9 10 6 N 0.000000 7 N 5.209469 0.000000 8 N 7.029578 2.255001 0.000000 9 N 7.611176 10.902664 12.985778 0.000000 10 C 3.205329 2.970245 4.412372 10.351124 0.000000 11 C 2.485347 4.469580 5.834895 10.037402 1.556069 12 C 3.566353 2.425563 3.601389 10.410748 1.547609 13 C 4.643620 3.297733 4.153479 11.780601 1.531774 14 C 2.987995 5.397705 6.898536 10.049445 2.544865 15 C 1.294501 4.942171 6.467514 8.865514 2.532862 16 C 5.508530 4.078375 4.235218 12.891526 2.562598 17 C 5.449510 3.635232 4.542469 12.150159 2.549900 18 C 1.380016 6.078973 7.825409 6.863330 4.397175 19 C 6.835041 4.971995 4.698949 14.184699 3.855129 20 C 6.786623 4.604023 4.979418 13.503179 3.841003 21 C 6.079004 2.198654 1.320684 12.456281 3.526893 22 C 2.314559 6.480235 7.924093 7.766405 4.755470 23 C 7.359869 5.167326 5.032560 14.436653 4.321898 24 C 2.458056 6.843431 8.752852 5.388561 5.513373 25 C 6.515954 1.322264 1.354851 12.049933 4.072493 26 C 3.737742 8.043822 9.864774 4.831550 6.804793 27 C 2.835343 6.651578 8.744727 4.834893 5.564805 28 C 4.874567 8.926763 10.836572 3.508616 7.905917 29 C 4.219613 7.691451 9.824752 3.511104 6.863619 30 C 5.067175 8.769278 10.818342 2.596150 7.931462 31 C 6.471570 9.923977 11.998156 1.157623 9.260200 32 H 3.327837 4.937879 5.917121 10.937141 2.141790 33 H 3.002233 2.717940 4.206449 9.429641 2.157012 34 H 3.964595 3.301471 3.915741 11.013528 2.200143 35 H 2.736649 5.324757 7.090391 9.246032 2.805020 36 H 4.026043 5.483465 6.792536 11.004292 2.764260 37 H 3.218086 6.405809 7.851976 10.085273 3.493645 38 H 3.784053 2.055596 4.157060 9.697101 1.936053 39 H 5.210011 3.597036 4.929425 11.436033 2.718803 40 H 7.577490 5.771725 5.174024 15.033762 4.716347 41 H 7.525439 5.224027 5.630782 13.908307 4.716928 42 H 6.375692 3.225888 2.152638 13.012970 3.915719 43 H 3.356719 7.309272 8.648340 7.730727 5.766035 44 H 7.252690 2.101676 2.149233 12.298698 4.911062 45 H 4.091029 8.444798 10.107022 5.636524 7.095199 46 H 2.457833 5.881243 8.038432 5.657044 4.774004 47 H 5.840960 9.887205 11.734276 3.484613 8.890306 48 H 4.855243 7.832880 10.030379 3.488476 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865577 4.488804 17 C 3.540492 3.665218 1.395354 3.578472 4.884585 18 C 3.669232 4.397518 5.873517 4.266995 2.215827 19 C 4.443188 4.373028 2.449141 4.878725 5.823141 20 C 4.715149 4.820699 2.436212 4.643479 6.139190 21 C 4.798998 2.529502 3.432473 6.006851 5.383478 22 C 3.914182 4.486463 6.153448 4.777195 2.434962 23 C 5.054974 5.078533 2.790128 5.177284 6.507899 24 C 4.935173 5.536379 7.009759 5.305173 3.583005 25 C 5.598208 3.471376 4.013415 6.513581 6.174339 26 C 6.157037 6.686653 8.308596 6.563315 4.720355 27 C 5.212388 5.775189 7.007564 5.349927 4.119443 28 C 7.349312 7.819730 9.410522 7.634266 5.969770 29 C 6.575057 7.053765 8.279944 6.615465 5.505193 30 C 7.528947 7.979787 9.398251 7.657100 6.297704 31 C 8.912520 9.315661 10.705810 8.968470 7.718095 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176290 2.632268 34 H 2.720487 1.090097 2.898700 4.205174 3.013697 35 H 2.156734 4.157000 3.525822 1.090357 2.726637 36 H 2.170214 4.240240 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754799 3.745028 39 H 3.719519 3.919083 2.131040 3.554152 4.901275 40 H 5.164356 5.043936 3.425742 5.676789 6.473860 41 H 5.594653 5.741798 3.423487 5.334121 6.994420 42 H 4.941553 2.862909 3.749487 6.235373 5.514697 43 H 4.949762 5.344546 7.149275 5.826934 3.494838 44 H 6.458270 4.454276 4.801508 7.240122 7.034437 45 H 6.335093 6.866011 8.578380 6.859865 4.841223 46 H 4.560327 5.158801 6.151013 4.602022 3.712579 47 H 8.289514 8.732480 10.400802 8.605192 6.867505 48 H 7.044915 7.487009 8.529248 6.954239 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765458 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394182 4.197597 6.839871 4.125354 4.818396 22 C 6.637253 7.242010 1.368108 7.991666 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897038 7.742092 1.474970 9.246081 9.113566 25 C 4.527240 4.172335 7.361961 5.128025 4.806516 26 C 9.113395 9.103346 2.508848 10.476011 10.470329 27 C 8.079065 7.506728 2.481874 9.378412 8.881041 28 C 10.306376 10.094898 3.779219 11.661049 11.474073 29 C 9.400933 8.676626 3.761310 10.682299 10.038924 30 C 10.435756 9.905010 4.267205 11.755362 11.279626 31 C 11.788889 11.129906 5.705714 13.093348 12.493644 32 H 2.764006 3.827935 4.316423 3.978452 4.790751 33 H 4.121785 4.472366 3.626668 5.449166 5.724484 34 H 2.942635 4.214239 4.642626 4.232650 5.214966 35 H 4.577634 3.786327 4.055883 5.598631 4.952853 36 H 3.417961 2.943271 5.331437 4.193492 3.797784 37 H 4.595767 4.579257 4.296016 5.552208 5.533386 38 H 3.969430 2.874383 4.901455 5.023337 4.187874 39 H 3.352740 1.083720 6.544944 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323675 4.700029 7.061374 3.989056 5.211897 43 H 7.551023 8.276484 2.211950 8.896365 9.535873 44 H 5.402238 4.693580 8.106440 5.875248 5.211938 45 H 9.239810 9.497024 2.735937 10.604696 10.837897 46 H 7.305303 6.537658 2.666694 8.560536 7.901795 47 H 11.245050 11.129999 4.657202 12.608251 12.507582 48 H 9.738723 8.759002 4.631821 10.965086 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763880 8.815011 0.000000 24 C 7.894068 2.538501 9.762658 0.000000 25 C 2.088158 7.684530 5.228566 8.128316 0.000000 26 C 8.980065 3.028770 11.066722 1.400548 9.295042 27 C 8.047119 3.765220 9.704334 1.400289 7.931180 28 C 10.048122 4.410189 12.167558 2.421230 10.159153 29 C 9.221483 4.947473 10.938262 2.420435 8.923957 30 C 10.157304 5.207355 12.109944 2.792413 9.990647 31 C 11.415318 6.621862 13.386675 4.230940 11.103724 32 H 4.775951 4.234026 4.824281 5.696455 5.927213 33 H 3.249908 3.800403 6.104910 4.647095 3.886484 34 H 2.646204 4.410897 5.194181 5.927442 4.133392 35 H 6.317113 4.857265 5.723643 4.842783 6.503517 36 H 5.993564 5.800000 4.322670 6.365264 6.457600 37 H 6.880173 4.686016 5.939100 5.334323 7.534559 38 H 3.771901 5.611261 5.075619 5.596462 3.255612 39 H 4.695371 7.212748 3.374477 7.350510 4.263957 40 H 4.572098 8.505798 2.162048 9.972974 5.820641 41 H 5.659615 9.383927 2.139944 9.782497 5.328621 42 H 1.081186 6.830469 4.884122 8.231059 3.149097 43 H 7.528461 1.079716 9.783712 2.942531 8.467954 44 H 3.131976 8.537506 5.763355 8.743870 1.080287 45 H 9.133742 2.734610 11.312905 2.160692 9.671286 46 H 7.397603 4.023479 8.789969 2.144554 7.166129 47 H 10.926175 5.077212 13.163927 3.406425 11.098851 48 H 9.545800 5.889419 11.089659 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755021 4.908981 6.846496 6.150349 7.016323 34 H 6.962517 6.385354 8.189888 7.704125 8.516578 35 H 6.162577 4.636098 7.099735 5.818022 6.952370 36 H 7.643260 6.328619 8.696059 7.561440 8.660598 37 H 6.466099 5.532109 7.557673 6.772065 7.691297 38 H 6.936979 5.226522 7.792171 6.311380 7.520279 39 H 8.741377 6.936255 9.624976 8.014158 9.302245 40 H 11.144681 10.212318 12.378206 11.543041 12.560925 41 H 11.163379 9.420723 12.093978 10.500045 11.792803 42 H 9.247402 8.547053 10.396135 9.777011 10.636684 43 H 2.923151 4.302703 4.254190 5.302112 5.282170 44 H 9.916557 8.402488 10.679048 9.285000 10.390029 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874526 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339896 3.341169 0.000000 34 H 9.893769 2.573866 1.783483 0.000000 35 H 8.200749 3.061796 4.238083 4.687723 0.000000 36 H 9.943492 2.509401 4.736683 4.532751 1.778523 37 H 9.003764 2.491902 4.900982 4.835081 1.775137 38 H 8.697804 4.037875 2.548376 3.499531 3.434276 39 H 10.458438 4.277041 4.511727 4.671530 3.439442 40 H 13.925408 4.518385 6.127528 4.698695 6.488566 41 H 12.943056 5.762684 6.580694 6.223678 5.501810 42 H 11.942003 4.683722 3.643005 2.539144 6.703831 43 H 6.625252 5.171888 4.617363 5.172899 5.919774 44 H 11.413915 6.866894 4.775141 5.184956 7.118386 45 H 4.588770 6.832753 5.972446 6.974387 6.619837 46 H 4.605526 5.574605 4.396603 5.879915 3.792267 47 H 2.671226 8.955808 7.747449 9.034532 8.115554 48 H 2.672554 8.056058 6.631165 8.241809 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791464 0.000000 39 H 3.052535 4.605684 2.415218 0.000000 40 H 5.022585 6.229384 5.996728 4.954909 0.000000 41 H 4.444066 6.216187 4.751087 2.506494 4.295011 42 H 6.219143 6.998041 4.581585 5.354658 4.198520 43 H 6.846020 5.664844 6.588543 8.267693 9.343627 44 H 7.141386 8.294936 3.774570 4.628956 6.596035 45 H 7.947525 6.666740 7.464445 9.247003 11.185446 46 H 5.505005 4.936345 4.299026 5.911048 9.446108 47 H 9.679195 8.465202 8.829134 10.685883 13.288401 48 H 7.813019 7.194268 6.398721 7.991256 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138597 0.000000 43 H 10.425421 7.478763 0.000000 44 H 5.536379 4.164859 9.324064 0.000000 45 H 11.601790 9.278535 2.277350 10.372125 0.000000 46 H 8.396546 7.964874 4.766848 7.606869 4.292404 47 H 13.148100 11.227543 4.714398 11.628698 2.464816 48 H 10.444493 10.192782 6.321588 9.266667 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890446 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953314098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 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 0.000000100 -0.000003041 -0.000001664 2 9 -0.000000038 -0.000002274 -0.000001200 3 9 0.000000166 0.000001184 -0.000001350 4 8 0.000000104 0.000001412 0.000000444 5 7 0.000000008 -0.000000981 0.000002401 6 7 0.000000181 -0.000000212 -0.000001217 7 7 -0.000000116 0.000000436 0.000003273 8 7 -0.000000394 -0.000001227 0.000003943 9 7 0.000000118 0.000002653 0.000001480 10 6 -0.000000111 0.000000051 -0.000000243 11 6 0.000000106 -0.000000481 -0.000001687 12 6 -0.000000295 -0.000001307 0.000000998 13 6 0.000000132 0.000000329 -0.000000450 14 6 0.000000258 0.000001021 -0.000002746 15 6 -0.000000202 -0.000000995 -0.000001258 16 6 -0.000000110 -0.000000875 -0.000000955 17 6 0.000000166 0.000001771 -0.000000244 18 6 0.000000078 -0.000001151 -0.000000778 19 6 0.000000273 -0.000000571 -0.000001073 20 6 0.000000105 0.000002102 -0.000000623 21 6 -0.000000412 -0.000001929 0.000002847 22 6 -0.000000141 -0.000002438 -0.000001095 23 6 0.000000004 0.000000862 -0.000001236 24 6 -0.000000029 -0.000000284 -0.000000362 25 6 -0.000000204 0.000000037 0.000003828 26 6 -0.000000117 -0.000001140 -0.000000270 27 6 0.000000038 0.000001197 0.000000309 28 6 0.000000172 -0.000000293 0.000000090 29 6 0.000000011 0.000002015 0.000000591 30 6 -0.000000020 0.000001193 0.000000691 31 6 -0.000000026 0.000001809 0.000001189 32 1 0.000000083 -0.000001307 -0.000002265 33 1 -0.000000179 -0.000001325 0.000001361 34 1 -0.000000085 -0.000002378 0.000000471 35 1 0.000000202 0.000001865 -0.000002241 36 1 0.000000239 0.000001451 -0.000003008 37 1 0.000000249 0.000000635 -0.000003840 38 1 -0.000000030 0.000001438 0.000001429 39 1 0.000000106 0.000002721 -0.000000040 40 1 -0.000000020 -0.000001524 -0.000001633 41 1 0.000000174 0.000003249 -0.000000550 42 1 -0.000000210 -0.000002958 0.000002237 43 1 -0.000000127 -0.000003497 -0.000001042 44 1 -0.000000226 0.000000971 0.000004922 45 1 -0.000000074 -0.000002231 -0.000000837 46 1 0.000000058 0.000001807 0.000000241 47 1 -0.000000060 -0.000000918 0.000000043 48 1 0.000000099 0.000003129 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000049 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.68D-11 DEPred=-1.19D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.91968386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90911 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 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D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.365124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575289 2.611110 2 9 0 -3.549013 -0.892823 1.752686 3 9 0 -6.948405 -0.977031 -1.461323 4 8 0 -0.786724 0.285427 -1.240534 5 7 0 -2.176573 2.001763 0.771952 6 7 0 1.562166 -1.048762 0.241944 7 7 0 -1.970193 2.735660 -0.340509 8 7 0 -3.793247 3.475014 0.761699 9 7 0 8.674539 0.822551 -1.718244 10 6 0 -1.503633 -0.190089 -0.129150 11 6 0 -0.871357 -1.552361 0.278027 12 6 0 -1.367114 0.826949 1.029336 13 6 0 -2.977648 -0.400924 -0.488535 14 6 0 -0.777683 -2.496310 -0.923304 15 6 0 0.491059 -1.368095 0.895006 16 6 0 -3.933643 -0.747346 0.463659 17 6 0 -3.427258 -0.257164 -1.801621 18 6 0 2.658344 -0.942792 1.073575 19 6 0 -5.271762 -0.946245 0.173250 20 6 0 -4.761808 -0.448904 -2.146726 21 6 0 -3.273804 2.445883 1.406119 22 6 0 2.401165 -1.189171 2.394513 23 6 0 -5.660470 -0.789923 -1.148808 24 6 0 3.961479 -0.574992 0.488683 25 6 0 -2.963033 3.608049 -0.300689 26 6 0 5.147294 -0.667907 1.228103 27 6 0 4.015776 -0.122123 -0.835240 28 6 0 6.361366 -0.307428 0.665611 29 6 0 5.226183 0.239277 -1.407627 30 6 0 6.402984 0.149093 -0.656883 31 6 0 7.661386 0.522240 -1.245566 32 1 0 -1.530176 -1.985193 1.038823 33 1 0 -0.318853 1.128055 1.100279 34 1 0 -1.690828 0.404718 1.980778 35 1 0 -0.106672 -2.071766 -1.670556 36 1 0 -1.762970 -2.646167 -1.370744 37 1 0 -0.385892 -3.465414 -0.607121 38 1 0 -1.007181 1.226945 -1.351382 39 1 0 -2.700790 0.003005 -2.562546 40 1 0 -5.980662 -1.210158 0.947696 41 1 0 -5.109338 -0.338286 -3.166638 42 1 0 -3.641002 1.995461 2.317847 43 1 0 3.078623 -1.157047 3.234635 44 1 0 -3.084649 4.365028 -1.061750 45 1 0 5.127626 -1.037433 2.247898 46 1 0 3.095200 -0.057286 -1.403579 47 1 0 7.278740 -0.382214 1.238582 48 1 0 5.267624 0.592342 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542656 4.240033 6.293558 0.000000 5 N 4.969743 3.350232 6.052364 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854357 7 N 5.886818 4.476608 6.310538 2.866058 1.348616 8 N 7.035495 4.485499 5.892160 4.818878 2.187283 9 N 9.349406 12.822055 15.728347 9.488530 11.195456 10 C 3.804284 2.866831 5.660345 1.405436 2.463543 11 C 2.836916 3.127211 6.347193 2.385510 3.818291 12 C 3.566919 2.870807 6.372483 2.404664 1.449709 13 C 4.982556 2.364633 4.128575 2.415933 2.829037 14 C 3.956146 4.172812 6.377734 2.799782 5.006340 15 C 1.746747 4.157365 7.813505 2.987875 4.299691 16 C 5.211779 1.353031 3.584286 3.724781 3.277184 17 C 6.212559 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244595 9.935618 4.328061 5.669021 19 C 6.519915 2.337805 2.341775 4.861211 4.316177 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809640 3.367908 5.782841 4.225862 1.342880 22 C 1.716806 5.992026 10.115678 5.054764 5.811234 23 C 7.466648 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622743 11.090073 5.126006 6.663001 25 C 7.005425 4.981724 6.184918 4.081599 2.085482 26 C 4.705203 8.715018 12.394939 6.497352 7.808600 27 C 4.970297 8.032270 11.015267 4.836772 6.740855 28 C 6.079880 9.986993 13.495267 7.421594 8.845342 29 C 6.288640 9.395387 12.235314 6.015405 7.915662 30 C 6.759823 10.292417 13.422924 7.214647 8.892848 31 C 8.194243 11.690379 14.688103 8.451430 10.151098 32 H 2.793711 2.403867 6.051804 3.302107 4.047823 33 H 3.273681 3.865684 7.412432 2.531468 2.079011 34 H 3.199760 2.277825 6.434237 3.347908 2.061010 35 H 4.393190 4.995819 6.931922 2.490733 5.181117 36 H 4.824825 4.002497 5.448207 3.092614 5.134731 37 H 3.899062 4.710865 7.070240 3.825008 5.915944 38 H 5.158970 4.537572 6.337803 0.973316 2.544871 39 H 6.411978 4.488119 4.496153 2.343316 3.922845 40 H 6.935428 2.581013 2.606577 5.831134 4.981809 41 H 8.315989 5.190557 2.588100 4.773248 5.439617 42 H 5.661332 2.944495 5.835816 4.871673 2.129410 43 H 2.453881 6.796436 11.073650 6.086771 6.607569 44 H 7.963903 5.981778 6.604987 4.685677 3.126034 45 H 4.432968 8.691962 12.632992 6.992757 8.047760 46 H 4.894652 7.403087 10.085796 3.900432 6.063350 47 H 6.784592 10.851970 14.493273 8.464246 9.762378 48 H 7.113974 9.871680 12.354612 6.178092 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029590 2.255001 0.000000 9 N 7.611176 10.902682 12.985814 0.000000 10 C 3.205332 2.970246 4.412360 10.351128 0.000000 11 C 2.485347 4.469581 5.834884 10.037402 1.556069 12 C 3.566366 2.425563 3.601387 10.410765 1.547609 13 C 4.643620 3.297732 4.153454 11.780600 1.531774 14 C 2.987991 5.397707 6.898519 10.049441 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508532 4.078376 4.235193 12.891529 2.562597 17 C 5.449508 3.635227 4.542434 12.150153 2.549900 18 C 1.380016 6.078980 7.825426 6.863330 4.397176 19 C 6.835042 4.971994 4.698916 14.184699 3.855128 20 C 6.786621 4.604018 4.979375 13.503171 3.841003 21 C 6.079018 2.198654 1.320684 12.456314 3.526883 22 C 2.314560 6.480233 7.924105 7.766403 4.755469 23 C 7.359868 5.167323 5.032518 14.436648 4.321898 24 C 2.458056 6.843443 8.752877 5.388561 5.513376 25 C 6.515963 1.322263 1.354851 12.049961 4.072485 26 C 3.737741 8.043845 9.864816 4.831551 6.804798 27 C 2.835346 6.651579 8.744738 4.834892 5.564805 28 C 4.874566 8.926788 10.836617 3.508616 7.905923 29 C 4.219615 7.691456 9.824769 3.511104 6.863620 30 C 5.067176 8.769294 10.818375 2.596150 7.931465 31 C 6.471570 9.923995 11.998192 1.157623 9.260203 32 H 3.327837 4.937877 5.917106 10.937141 2.141790 33 H 3.002250 2.717938 4.206455 9.429661 2.157012 34 H 3.964608 3.301471 3.915741 11.013546 2.200144 35 H 2.736644 5.324761 7.090378 9.246027 2.805021 36 H 4.026040 5.483465 6.792510 11.004288 2.764260 37 H 3.218082 6.405811 7.851960 10.085269 3.493645 38 H 3.784055 2.055597 4.157053 9.697104 1.936053 39 H 5.210008 3.597030 4.929393 11.436023 2.718803 40 H 7.577493 5.771725 5.173994 15.033764 4.716347 41 H 7.525436 5.224020 5.630736 13.908295 4.716928 42 H 6.375706 3.225888 2.152638 13.013005 3.915708 43 H 3.356720 7.309266 8.648352 7.730724 5.766032 44 H 7.252698 2.101676 2.149233 12.298725 4.911053 45 H 4.091024 8.444828 10.107073 5.636526 7.095205 46 H 2.457838 5.881231 8.038425 5.657044 4.774000 47 H 5.840958 9.887236 11.734330 3.484614 8.890313 48 H 4.855246 7.832878 10.030386 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865569 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397528 5.873518 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878716 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798989 2.529501 3.432453 6.006837 5.383480 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177279 6.507901 24 C 4.935173 5.536393 7.009760 5.305169 3.583005 25 C 5.598201 3.471375 4.013399 6.513571 6.174339 26 C 6.157034 6.686675 8.308599 6.563305 4.720354 27 C 5.212390 5.775196 7.007561 5.349931 4.119444 28 C 7.349311 7.819752 9.410525 7.634257 5.969769 29 C 6.575059 7.053774 8.279942 6.615468 5.505194 30 C 7.528947 7.979803 9.398251 7.657096 6.297704 31 C 8.912520 9.315678 10.705811 8.968466 7.718096 32 H 1.095536 2.816882 2.633991 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632273 34 H 2.720488 1.090097 2.898701 4.205174 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754803 3.745026 39 H 3.719522 3.919081 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676779 6.473863 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941542 2.862908 3.749464 6.235356 5.514700 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458262 4.454275 4.801492 7.240111 7.034436 45 H 6.335088 6.866037 8.578384 6.859848 4.841219 46 H 4.560332 5.158799 6.151007 4.602035 3.712582 47 H 8.289511 8.732506 10.400807 8.605179 6.867504 48 H 7.044918 7.487013 8.529244 6.954247 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623027 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394161 4.197571 6.839889 4.125328 4.818366 22 C 6.637258 7.242008 1.368108 7.991672 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246083 9.113562 25 C 4.527226 4.172310 7.361973 5.128006 4.806486 26 C 9.113402 9.103344 2.508848 10.476016 10.470327 27 C 8.079065 7.506722 2.481873 9.378410 8.881034 28 C 10.306382 10.094896 3.779219 11.661054 11.474069 29 C 9.400933 8.676619 3.761310 10.682298 10.038916 30 C 10.435759 9.905005 4.267204 11.755364 11.279620 31 C 11.788893 11.129900 5.705714 13.093349 12.493637 32 H 2.764007 3.827941 4.316423 3.978454 4.790757 33 H 4.121786 4.472363 3.626682 5.449166 5.724482 34 H 2.942638 4.214240 4.642639 4.232652 5.214967 35 H 4.577627 3.786324 4.055879 5.598622 4.952849 36 H 3.417949 2.943272 5.331435 4.193480 3.797782 37 H 4.595759 4.579258 4.296014 5.552199 5.533386 38 H 3.969430 2.874381 4.901453 5.023336 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323649 4.700002 7.061395 3.989024 5.211865 43 H 7.551029 8.276482 2.211950 8.896372 9.535873 44 H 5.402224 4.693553 8.106450 5.875228 5.211907 45 H 9.239818 9.497023 2.735936 10.604703 10.837896 46 H 7.305299 6.537648 2.666694 8.560531 7.901786 47 H 11.245059 11.129998 4.657203 12.608257 12.507580 48 H 9.738721 8.758993 4.631821 10.965082 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763850 8.815014 0.000000 24 C 7.894092 2.538501 9.762657 0.000000 25 C 2.088158 7.684534 5.228539 8.128334 0.000000 26 C 8.980105 3.028771 11.066723 1.400548 9.295076 27 C 8.047131 3.765218 9.704329 1.400289 7.931186 28 C 10.048163 4.410189 12.167558 2.421230 10.159190 29 C 9.221500 4.947470 10.938257 2.420434 8.923968 30 C 10.157335 5.207353 12.109941 2.792413 9.990672 31 C 11.415350 6.621860 13.386672 4.230940 11.103752 32 H 4.775938 4.234027 4.824286 5.696455 5.927203 33 H 3.249914 3.800405 6.104908 4.647113 3.886486 34 H 2.646205 4.410903 5.194182 5.927458 4.133392 35 H 6.317104 4.857264 5.723636 4.842778 6.503510 36 H 5.993543 5.800001 4.322662 6.365261 6.457584 37 H 6.880160 4.686020 5.939095 5.334319 7.534550 38 H 3.771896 5.611254 5.075617 5.596463 3.255606 39 H 4.695349 7.212744 3.374477 7.350504 4.263932 40 H 4.572075 8.505807 2.162048 9.972979 5.820624 41 H 5.659584 9.383926 2.139944 9.782491 5.328588 42 H 1.081186 6.830486 4.884088 8.231087 3.149098 43 H 7.528473 1.079716 9.783716 2.942529 8.467956 44 H 3.131976 8.537507 5.763327 8.743887 1.080287 45 H 9.133789 2.734613 11.312908 2.160692 9.671327 46 H 7.397599 4.023475 8.789962 2.144554 7.166118 47 H 10.926225 5.077213 13.163928 3.406425 11.098896 48 H 9.545808 5.889416 11.089652 3.405707 9.021116 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388423 33 H 5.755049 4.908990 6.846523 6.150362 7.016344 34 H 6.962540 6.385362 8.189912 7.704136 8.516596 35 H 6.162566 4.636102 7.099725 5.818024 6.952365 36 H 7.643250 6.328622 8.696050 7.561443 8.660594 37 H 6.466084 5.532116 7.557660 6.772070 7.691293 38 H 6.936986 5.226517 7.792179 6.311377 7.520282 39 H 8.741372 6.936246 9.624970 8.014149 9.302237 40 H 11.144689 10.212319 12.378213 11.543041 12.560929 41 H 11.163374 9.420714 12.093972 10.500034 11.792794 42 H 9.247444 8.547068 10.396180 9.777030 10.636717 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916590 8.402491 10.679084 9.285008 10.390053 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339917 3.341167 0.000000 34 H 9.893787 2.573862 1.783483 0.000000 35 H 8.200745 3.061796 4.238090 4.687725 0.000000 36 H 9.943488 2.509401 4.736685 4.532748 1.778523 37 H 9.003759 2.491901 4.900987 4.835080 1.775137 38 H 8.697808 4.037876 2.548375 3.499532 3.434281 39 H 10.458429 4.277047 4.511724 4.671530 3.439443 40 H 13.925412 4.518386 6.127528 4.698698 6.488557 41 H 12.943046 5.762692 6.580691 6.223678 5.501807 42 H 11.942038 4.683706 3.643012 2.539145 6.703819 43 H 6.625249 5.171890 4.617360 5.172904 5.919774 44 H 11.413943 6.866885 4.775143 5.184956 7.118378 45 H 4.588771 6.832747 5.972479 6.974415 6.619819 46 H 4.605526 5.574609 4.396601 5.879914 3.792281 47 H 2.671226 8.955805 7.747481 9.034560 8.115540 48 H 2.672553 8.056061 6.631171 8.241816 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791467 0.000000 39 H 3.052542 4.605689 2.415215 0.000000 40 H 5.022571 6.229373 5.996728 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219117 6.998024 4.581580 5.354635 4.198490 43 H 6.846022 5.664849 6.588533 8.267687 9.343638 44 H 7.141370 8.294926 3.774563 4.628929 6.596018 45 H 7.947509 6.666716 7.464454 9.246999 11.185456 46 H 5.505016 4.936363 4.299012 5.911036 9.446105 47 H 9.679183 8.465183 8.829144 10.685878 13.288411 48 H 7.813026 7.194280 6.398714 7.991245 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138564 0.000000 43 H 10.425420 7.478781 0.000000 44 H 5.536342 4.164859 9.324064 0.000000 45 H 11.601786 9.278586 2.277360 10.372165 0.000000 46 H 8.396535 7.964873 4.766842 7.606855 4.292403 47 H 13.148094 11.227596 4.714401 11.628743 2.464817 48 H 10.444481 10.192793 6.321582 9.266666 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959370587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1912. 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 3.00D-15 for 1611. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3385 456. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000086 -0.000002951 -0.000001530 2 9 -0.000000020 -0.000002271 -0.000000946 3 9 0.000000227 0.000001172 -0.000001339 4 8 0.000000006 0.000001231 0.000000453 5 7 -0.000000090 -0.000001069 0.000002466 6 7 -0.000000052 -0.000000140 -0.000000863 7 7 -0.000000428 0.000000174 0.000002784 8 7 -0.000000153 -0.000001279 0.000003822 9 7 0.000000030 0.000002529 0.000001551 10 6 0.000000193 0.000000010 -0.000000299 11 6 0.000000136 -0.000000427 -0.000001710 12 6 -0.000000116 -0.000001392 0.000000926 13 6 0.000000200 0.000000359 -0.000000419 14 6 0.000000246 0.000001024 -0.000002755 15 6 0.000000179 -0.000001001 -0.000001640 16 6 -0.000000087 -0.000000883 -0.000000928 17 6 -0.000000078 0.000001820 -0.000000564 18 6 -0.000000023 -0.000001007 -0.000000948 19 6 -0.000000114 -0.000000577 -0.000001379 20 6 0.000000136 0.000002078 -0.000000571 21 6 -0.000000497 -0.000001640 0.000002811 22 6 -0.000000017 -0.000002642 -0.000001127 23 6 0.000000134 0.000000912 -0.000001110 24 6 0.000000041 -0.000000310 -0.000000273 25 6 -0.000000138 0.000000324 0.000004260 26 6 -0.000000136 -0.000001038 -0.000000383 27 6 0.000000011 0.000001147 0.000000296 28 6 -0.000000039 -0.000000332 0.000000207 29 6 -0.000000012 0.000001951 0.000000593 30 6 -0.000000053 0.000001130 0.000000695 31 6 0.000000178 0.000002060 0.000001042 32 1 0.000000039 -0.000001344 -0.000002215 33 1 -0.000000115 -0.000001273 0.000001404 34 1 -0.000000168 -0.000002436 0.000000569 35 1 0.000000213 0.000001879 -0.000002246 36 1 0.000000227 0.000001421 -0.000003011 37 1 0.000000270 0.000000654 -0.000003866 38 1 -0.000000034 0.000001460 0.000001516 39 1 0.000000155 0.000002706 -0.000000010 40 1 0.000000045 -0.000001520 -0.000001575 41 1 0.000000221 0.000003231 -0.000000490 42 1 -0.000000224 -0.000002971 0.000002252 43 1 -0.000000090 -0.000003524 -0.000001003 44 1 -0.000000238 0.000000950 0.000004976 45 1 -0.000000050 -0.000002192 -0.000000794 46 1 0.000000085 0.000001774 0.000000215 47 1 -0.000000020 -0.000000888 0.000000090 48 1 0.000000108 0.000003110 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000088 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.59D-11 DEPred=-1.37D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.09259977D-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= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.197530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742415 -1.575323 2.611095 2 9 0 -3.549009 -0.892814 1.752688 3 9 0 -6.948418 -0.977024 -1.461304 4 8 0 -0.786731 0.285413 -1.240553 5 7 0 -2.176556 2.001757 0.771944 6 7 0 1.562160 -1.048767 0.241937 7 7 0 -1.970185 2.735650 -0.340521 8 7 0 -3.793193 3.475048 0.761731 9 7 0 8.674532 0.822584 -1.718223 10 6 0 -1.503635 -0.190100 -0.129163 11 6 0 -0.871362 -1.552374 0.278010 12 6 0 -1.367104 0.826938 1.029322 13 6 0 -2.977653 -0.400929 -0.488538 14 6 0 -0.777688 -2.496319 -0.923324 15 6 0 0.491054 -1.368112 0.894993 16 6 0 -3.933645 -0.747341 0.463662 17 6 0 -3.427269 -0.257174 -1.801623 18 6 0 2.658336 -0.942802 1.073571 19 6 0 -5.271766 -0.946236 0.173261 20 6 0 -4.761822 -0.448911 -2.146720 21 6 0 -3.273760 2.445904 1.406138 22 6 0 2.401156 -1.189199 2.394506 23 6 0 -5.660480 -0.789920 -1.148796 24 6 0 3.961471 -0.574991 0.488685 25 6 0 -2.963001 3.608065 -0.300676 26 6 0 5.147280 -0.667862 1.228122 27 6 0 4.015775 -0.122155 -0.835249 28 6 0 6.361351 -0.307375 0.665635 29 6 0 5.226182 0.239254 -1.407631 30 6 0 6.402976 0.149112 -0.656872 31 6 0 7.661378 0.522268 -1.245550 32 1 0 -1.530182 -1.985208 1.038805 33 1 0 -0.318840 1.128037 1.100260 34 1 0 -1.690815 0.404708 1.980765 35 1 0 -0.106676 -2.071773 -1.670574 36 1 0 -1.762974 -2.646174 -1.370765 37 1 0 -0.385898 -3.465424 -0.607144 38 1 0 -1.007185 1.226931 -1.351398 39 1 0 -2.700804 0.002987 -2.562553 40 1 0 -5.980664 -1.210142 0.947712 41 1 0 -5.109356 -0.338298 -3.166632 42 1 0 -3.640948 1.995491 2.317874 43 1 0 3.078612 -1.157087 3.234630 44 1 0 -3.084617 4.365047 -1.061733 45 1 0 5.127607 -1.037358 2.247928 46 1 0 3.095205 -0.057350 -1.403600 47 1 0 7.278719 -0.382127 1.238619 48 1 0 5.267628 0.592292 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429335 0.000000 3 F 8.723033 4.678976 0.000000 4 O 4.542667 4.240034 6.293557 0.000000 5 N 4.969746 3.350228 6.052371 2.987907 0.000000 6 N 2.561670 5.332049 8.679638 3.081413 4.854339 7 N 5.886827 4.476602 6.310540 2.866057 1.348616 8 N 7.035492 4.485515 5.892221 4.818893 2.187283 9 N 9.349408 12.822042 15.728355 9.488531 11.195422 10 C 3.804287 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127218 6.347192 2.385509 3.818291 12 C 3.566923 2.870804 6.372485 2.404665 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829041 14 C 3.956142 4.172828 6.377742 2.799776 5.006341 15 C 1.746748 4.157362 7.813502 2.987881 4.299686 16 C 5.211771 1.353032 3.584286 3.724781 3.277185 17 C 6.212557 3.612754 3.610054 2.753478 3.645586 18 C 2.536694 6.244584 9.935617 4.328068 5.669002 19 C 6.519905 2.337806 2.341775 4.861210 4.316180 20 C 7.362217 4.107718 2.351574 4.142670 4.605211 21 C 5.809635 3.367922 5.782886 4.225874 1.342880 22 C 1.716806 5.992014 10.115671 5.054775 5.811226 23 C 7.466640 3.589917 1.338452 4.991812 4.860085 24 C 3.983417 7.622731 11.090075 5.126010 6.662975 25 C 7.005430 4.981729 6.184953 4.081610 2.085482 26 C 4.705203 8.714999 12.394938 6.497351 7.808555 27 C 4.970299 8.032266 11.015274 4.836780 6.740848 28 C 6.079881 9.986975 13.495267 7.421592 8.845295 29 C 6.288642 9.395381 12.235321 6.015411 7.915649 30 C 6.759825 10.292405 13.422929 7.214648 8.892816 31 C 8.194244 11.690366 14.688109 8.451430 10.151064 32 H 2.793708 2.403875 6.051797 3.302107 4.047827 33 H 3.273690 3.865682 7.412435 2.531470 2.079011 34 H 3.199758 2.277821 6.434237 3.347908 2.061009 35 H 4.393189 4.995831 6.931933 2.490727 5.181114 36 H 4.824822 4.002518 5.448218 3.092605 5.134736 37 H 3.899056 4.710882 7.070247 3.825004 5.915946 38 H 5.158981 4.537570 6.337803 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343315 3.922855 40 H 6.935416 2.581012 2.606578 5.831134 4.981809 41 H 8.315984 5.190557 2.588100 4.773247 5.439628 42 H 5.661322 2.944519 5.835871 4.871686 2.129410 43 H 2.453881 6.796422 11.073642 6.086784 6.607564 44 H 7.963909 5.981783 6.605024 4.685688 3.126034 45 H 4.432967 8.691940 12.632989 6.992754 8.047704 46 H 4.894655 7.403090 10.085806 3.900449 6.063363 47 H 6.784591 10.851948 14.493271 8.464242 9.762321 48 H 7.113976 9.871678 12.354624 6.178100 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209466 0.000000 8 N 7.029573 2.255001 0.000000 9 N 7.611176 10.902654 12.985758 0.000000 10 C 3.205327 2.970245 4.412378 10.351121 0.000000 11 C 2.485347 4.469580 5.834900 10.037403 1.556069 12 C 3.566347 2.425564 3.601389 10.410738 1.547609 13 C 4.643619 3.297731 4.153490 11.780600 1.531774 14 C 2.987997 5.397704 6.898544 10.049449 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532862 16 C 5.508529 4.078371 4.235226 12.891524 2.562598 17 C 5.449510 3.635232 4.542485 12.150161 2.549900 18 C 1.380016 6.078970 7.825399 6.863331 4.397173 19 C 6.835041 4.971992 4.698960 14.184698 3.855129 20 C 6.786624 4.604022 4.979436 13.503181 3.841003 21 C 6.078998 2.198654 1.320684 12.456263 3.526898 22 C 2.314559 6.480234 7.924084 7.766405 4.755469 23 C 7.359869 5.167323 5.032576 14.436654 4.321898 24 C 2.458056 6.843425 8.752839 5.388562 5.513370 25 C 6.515950 1.322264 1.354851 12.049918 4.072496 26 C 3.737744 8.043807 9.864750 4.831551 6.804788 27 C 2.835342 6.651580 8.744724 4.834893 5.564805 28 C 4.874568 8.926748 10.836546 3.508616 7.905913 29 C 4.219612 7.691451 9.824746 3.511105 6.863618 30 C 5.067176 8.769269 10.818325 2.596150 7.931458 31 C 6.471570 9.923968 11.998137 1.157623 9.260197 32 H 3.327838 4.937878 5.917126 10.937142 2.141790 33 H 3.002225 2.717942 4.206447 9.429628 2.157012 34 H 3.964589 3.301471 3.915741 11.013517 2.200143 35 H 2.736650 5.324756 7.090398 9.246036 2.805020 36 H 4.026045 5.483463 6.792546 11.004296 2.764260 37 H 3.218090 6.405808 7.851983 10.085281 3.493645 38 H 3.784053 2.055596 4.157065 9.697097 1.936053 39 H 5.210011 3.597037 4.929441 11.436035 2.718802 40 H 7.577490 5.771721 5.174033 15.033760 4.716348 41 H 7.525440 5.224027 5.630802 13.908311 4.716928 42 H 6.375685 3.225888 2.152638 13.012949 3.915725 43 H 3.356719 7.309272 8.648330 7.730728 5.766034 44 H 7.252688 2.101676 2.149233 12.298683 4.911065 45 H 4.091031 8.444779 10.106991 5.636525 7.095193 46 H 2.457830 5.881255 8.038441 5.657045 4.774007 47 H 5.840961 9.887185 11.734243 3.484614 8.890300 48 H 4.855241 7.832885 10.030379 3.488477 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899265 3.069128 0.000000 15 C 1.506916 2.879069 3.857659 2.487736 0.000000 16 C 3.171769 3.063569 1.393056 3.865581 4.488804 17 C 3.540491 3.665219 1.395354 3.578472 4.884585 18 C 3.669232 4.397511 5.873516 4.266997 2.215827 19 C 4.443190 4.373028 2.449141 4.878729 5.823141 20 C 4.715149 4.820699 2.436212 4.643480 6.139190 21 C 4.799002 2.529502 3.432483 6.006858 5.383476 22 C 3.914182 4.486459 6.153446 4.777195 2.434961 23 C 5.054974 5.078534 2.790128 5.177287 6.507899 24 C 4.935173 5.536371 7.009758 5.305176 3.583004 25 C 5.598211 3.471376 4.013421 6.513585 6.174339 26 C 6.157038 6.686639 8.308593 6.563323 4.720356 27 C 5.212387 5.775187 7.007564 5.349924 4.119442 28 C 7.349313 7.819715 9.410519 7.634274 5.969770 29 C 6.575056 7.053760 8.279945 6.615464 5.505192 30 C 7.528947 7.979777 9.398249 7.657103 6.297704 31 C 8.912520 9.315651 10.705809 8.968474 7.718096 32 H 1.095536 2.816886 2.633987 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176288 2.632266 34 H 2.720487 1.090097 2.898700 4.205174 3.013693 35 H 2.156733 4.156999 3.525825 1.090357 2.726638 36 H 2.170214 4.240240 2.700906 1.092451 3.442055 37 H 2.163085 4.697357 4.015270 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754798 3.745029 39 H 3.719517 3.919084 2.131040 3.554150 4.901275 40 H 5.164358 5.043936 3.425742 5.676794 6.473860 41 H 5.594652 5.741799 3.423487 5.334120 6.994420 42 H 4.941558 2.862910 3.749499 6.235381 5.514695 43 H 4.949762 5.344542 7.149273 5.826934 3.494837 44 H 6.458273 4.454277 4.801513 7.240126 7.034438 45 H 6.335096 6.865993 8.578376 6.859876 4.841224 46 H 4.560325 5.158806 6.151016 4.602014 3.712577 47 H 8.289515 8.732462 10.400798 8.605201 6.867506 48 H 7.044913 7.487008 8.529249 6.954235 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623021 6.765457 0.000000 19 C 1.383641 2.788753 7.981046 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394190 4.197610 6.839861 4.125364 4.818411 22 C 6.637250 7.242009 1.368109 7.991664 8.513460 23 C 2.363006 2.386888 8.611910 1.386855 1.385542 24 C 7.897036 7.742092 1.474970 9.246079 9.113566 25 C 4.527243 4.172345 7.361955 5.128028 4.806526 26 C 9.113391 9.103345 2.508848 10.476008 10.470329 27 C 8.079065 7.506730 2.481874 9.378412 8.881043 28 C 10.306372 10.094898 3.779219 11.661046 11.474073 29 C 9.400932 8.676628 3.761310 10.682300 10.038926 30 C 10.435753 9.905011 4.267205 11.755361 11.279627 31 C 11.788887 11.129907 5.705715 13.093347 12.493646 32 H 2.764007 3.827933 4.316423 3.978452 4.790749 33 H 4.121785 4.472367 3.626660 5.449166 5.724485 34 H 2.942635 4.214240 4.642618 4.232650 5.214967 35 H 4.577638 3.786328 4.055885 5.598635 4.952856 36 H 3.417967 2.943270 5.331439 4.193498 3.797784 37 H 4.595771 4.579256 4.296020 5.552212 5.533386 38 H 3.969429 2.874383 4.901455 5.023335 4.187873 39 H 3.352740 1.083720 6.544945 3.872409 2.150564 40 H 2.153782 3.871281 8.644051 1.082569 3.411827 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323688 4.700044 7.061362 3.989071 5.211915 43 H 7.551019 8.276483 2.211950 8.896362 9.535871 44 H 5.402240 4.693589 8.106436 5.875250 5.211948 45 H 9.239804 9.497023 2.735937 10.604692 10.837896 46 H 7.305305 6.537661 2.666694 8.560538 7.901798 47 H 11.245045 11.129998 4.657203 12.608247 12.507582 48 H 9.738724 8.759005 4.631821 10.965088 10.087385 21 22 23 24 25 21 C 0.000000 22 C 6.811426 0.000000 23 C 4.763893 8.815009 0.000000 24 C 7.894055 2.538501 9.762657 0.000000 25 C 2.088158 7.684525 5.228573 8.128306 0.000000 26 C 8.980042 3.028769 11.066720 1.400548 9.295022 27 C 8.047115 3.765222 9.704335 1.400289 7.931181 28 C 10.048097 4.410188 12.167556 2.421230 10.159133 29 C 9.221476 4.947474 10.938263 2.420435 8.923955 30 C 10.157287 5.207355 12.109944 2.792413 9.990634 31 C 11.415300 6.621862 13.386676 4.230941 11.103710 32 H 4.775956 4.234026 4.824279 5.696455 5.927216 33 H 3.249906 3.800399 6.104910 4.647084 3.886483 34 H 2.646204 4.410890 5.194182 5.927432 4.133392 35 H 6.317119 4.857265 5.723648 4.842786 6.503521 36 H 5.993574 5.800001 4.322673 6.365267 6.457605 37 H 6.880179 4.686018 5.939102 5.334328 7.534563 38 H 3.771905 5.611263 5.075617 5.596461 3.255616 39 H 4.695384 7.212748 3.374477 7.350511 4.263968 40 H 4.572106 8.505795 2.162048 9.972971 5.820642 41 H 5.659630 9.383926 2.139944 9.782498 5.328633 42 H 1.081186 6.830457 4.884140 8.231044 3.149097 43 H 7.528450 1.079716 9.783709 2.942531 8.467949 44 H 3.131976 8.537502 5.763361 8.743862 1.080287 45 H 9.133712 2.734607 11.312903 2.160692 9.671260 46 H 7.397610 4.023481 8.789972 2.144554 7.166141 47 H 10.926145 5.077210 13.163925 3.406425 11.098824 48 H 9.545800 5.889421 11.089662 3.405707 9.021118 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808799 6.143345 8.076551 7.522083 8.388423 33 H 5.755004 4.908977 6.846478 6.150344 7.016311 34 H 6.962501 6.385350 8.189873 7.704120 8.516567 35 H 6.162585 4.636095 7.099742 5.818020 6.952373 36 H 7.643267 6.328616 8.696066 7.561439 8.660601 37 H 6.466112 5.532106 7.557685 6.772064 7.691304 38 H 6.936973 5.226525 7.792165 6.311381 7.520276 39 H 8.741377 6.936257 9.624976 8.014161 9.302246 40 H 11.144677 10.212318 12.378202 11.543040 12.560923 41 H 11.163380 9.420726 12.093980 10.500048 11.792806 42 H 9.247376 8.547047 10.396109 9.777002 10.636665 43 H 2.923149 4.302705 4.254189 5.302114 5.282171 44 H 9.916539 8.402490 10.679028 9.284999 10.390017 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874526 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339884 3.341171 0.000000 34 H 9.893758 2.573867 1.783483 0.000000 35 H 8.200753 3.061796 4.238079 4.687722 0.000000 36 H 9.943496 2.509401 4.736682 4.532752 1.778523 37 H 9.003771 2.491902 4.900981 4.835081 1.775137 38 H 8.697801 4.037875 2.548377 3.499531 3.434274 39 H 10.458440 4.277038 4.511728 4.671531 3.439441 40 H 13.925406 4.518386 6.127528 4.698695 6.488572 41 H 12.943059 5.762681 6.580695 6.223679 5.501812 42 H 11.941983 4.683728 3.643002 2.539144 6.703837 43 H 6.625253 5.171887 4.617359 5.172893 5.919775 44 H 11.413902 6.866897 4.775141 5.184956 7.118390 45 H 4.588770 6.832756 5.972425 6.974368 6.619848 46 H 4.605526 5.574602 4.396608 5.879917 3.792257 47 H 2.671226 8.955810 7.747428 9.034514 8.115563 48 H 2.672554 8.056056 6.631163 8.241807 6.046496 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946205 4.791463 0.000000 39 H 3.052530 4.605681 2.415219 0.000000 40 H 5.022592 6.229389 5.996726 4.954909 0.000000 41 H 4.444064 6.216185 4.751087 2.506494 4.295011 42 H 6.219155 6.998048 4.581589 5.354672 4.198534 43 H 6.846020 5.664845 6.588546 8.267693 9.343622 44 H 7.141391 8.294940 3.774573 4.628968 6.596036 45 H 7.947536 6.666759 7.464437 9.247003 11.185441 46 H 5.504997 4.936333 4.299036 5.911052 9.446110 47 H 9.679205 8.465218 8.829126 10.685883 13.288396 48 H 7.813014 7.194263 6.398725 7.991260 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138615 0.000000 43 H 10.425420 7.478748 0.000000 44 H 5.536391 4.164859 9.324060 0.000000 45 H 11.601791 9.278503 2.277344 10.372100 0.000000 46 H 8.396549 7.964879 4.766852 7.606883 4.292404 47 H 13.148101 11.227510 4.714395 11.628672 2.464816 48 H 10.444497 10.192779 6.321591 9.266673 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890442 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952575676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000174 -0.000003086 -0.000001716 2 9 -0.000000053 -0.000002262 -0.000001299 3 9 0.000000109 0.000001176 -0.000001365 4 8 0.000000125 0.000001474 0.000000444 5 7 0.000000001 -0.000000958 0.000002372 6 7 0.000000280 -0.000000219 -0.000001303 7 7 0.000000017 0.000000506 0.000003478 8 7 -0.000000433 -0.000001155 0.000004037 9 7 0.000000137 0.000002680 0.000001465 10 6 -0.000000233 0.000000041 -0.000000190 11 6 0.000000070 -0.000000466 -0.000001684 12 6 -0.000000340 -0.000001269 0.000001028 13 6 0.000000028 0.000000303 -0.000000471 14 6 0.000000252 0.000001006 -0.000002751 15 6 -0.000000370 -0.000000988 -0.000001133 16 6 -0.000000066 -0.000000866 -0.000001004 17 6 0.000000285 0.000001765 -0.000000076 18 6 0.000000119 -0.000001202 -0.000000677 19 6 0.000000410 -0.000000568 -0.000000966 20 6 0.000000112 0.000002112 -0.000000662 21 6 -0.000000339 -0.000002056 0.000002806 22 6 -0.000000166 -0.000002374 -0.000001107 23 6 -0.000000030 0.000000852 -0.000001234 24 6 -0.000000059 -0.000000275 -0.000000409 25 6 -0.000000285 -0.000000104 0.000003662 26 6 -0.000000098 -0.000001148 -0.000000275 27 6 0.000000085 0.000001206 0.000000324 28 6 0.000000232 -0.000000259 0.000000006 29 6 0.000000066 0.000002022 0.000000625 30 6 -0.000000023 0.000001210 0.000000695 31 6 -0.000000160 0.000001720 0.000001257 32 1 0.000000116 -0.000001294 -0.000002287 33 1 -0.000000210 -0.000001339 0.000001351 34 1 -0.000000057 -0.000002356 0.000000416 35 1 0.000000208 0.000001863 -0.000002248 36 1 0.000000254 0.000001456 -0.000003001 37 1 0.000000250 0.000000623 -0.000003836 38 1 -0.000000014 0.000001438 0.000001396 39 1 0.000000085 0.000002720 -0.000000049 40 1 -0.000000037 -0.000001526 -0.000001648 41 1 0.000000151 0.000003253 -0.000000587 42 1 -0.000000207 -0.000002938 0.000002216 43 1 -0.000000155 -0.000003492 -0.000001066 44 1 -0.000000227 0.000000994 0.000004896 45 1 -0.000000070 -0.000002240 -0.000000836 46 1 0.000000051 0.000001818 0.000000239 47 1 -0.000000083 -0.000000927 0.000000020 48 1 0.000000101 0.000003129 0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001453 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 0.000000082 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= 2.68D-11 DEPred=-3.20D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.09608589D-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= 2.99135040D-03 Quartic linear search produced a step of -0.74173. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 -0.00000 0.00000 1.87738 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 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-0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 -0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 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=-2.963535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742420 -1.575292 2.611107 2 9 0 -3.549013 -0.892819 1.752687 3 9 0 -6.948409 -0.977025 -1.461319 4 8 0 -0.786725 0.285421 -1.240539 5 7 0 -2.176566 2.001760 0.771951 6 7 0 1.562165 -1.048768 0.241942 7 7 0 -1.970189 2.735656 -0.340511 8 7 0 -3.793230 3.475021 0.761709 9 7 0 8.674536 0.822563 -1.718237 10 6 0 -1.503633 -0.190094 -0.129153 11 6 0 -0.871359 -1.552367 0.278022 12 6 0 -1.367110 0.826944 1.029332 13 6 0 -2.977649 -0.400926 -0.488536 14 6 0 -0.777686 -2.496315 -0.923309 15 6 0 0.491058 -1.368102 0.895002 16 6 0 -3.933644 -0.747344 0.463660 17 6 0 -3.427260 -0.257167 -1.801622 18 6 0 2.658341 -0.942795 1.073574 19 6 0 -5.271764 -0.946240 0.173252 20 6 0 -4.761811 -0.448905 -2.146725 21 6 0 -3.273791 2.445887 1.406125 22 6 0 2.401161 -1.189173 2.394512 23 6 0 -5.660473 -0.789919 -1.148806 24 6 0 3.961476 -0.574992 0.488683 25 6 0 -2.963022 3.608053 -0.300684 26 6 0 5.147290 -0.667897 1.228107 27 6 0 4.015774 -0.122130 -0.835243 28 6 0 6.361361 -0.307414 0.665617 29 6 0 5.226182 0.239273 -1.407628 30 6 0 6.402981 0.149100 -0.656880 31 6 0 7.661383 0.522250 -1.245561 32 1 0 -1.530178 -1.985199 1.038819 33 1 0 -0.318848 1.128048 1.100272 34 1 0 -1.690822 0.404713 1.980775 35 1 0 -0.106675 -2.071771 -1.670561 36 1 0 -1.762972 -2.646172 -1.370748 37 1 0 -0.385895 -3.465420 -0.607127 38 1 0 -1.007181 1.226938 -1.351387 39 1 0 -2.700793 0.002998 -2.562548 40 1 0 -5.980664 -1.210149 0.947700 41 1 0 -5.109342 -0.338289 -3.166638 42 1 0 -3.640986 1.995467 2.317855 43 1 0 3.078618 -1.157047 3.234634 44 1 0 -3.084638 4.365033 -1.061744 45 1 0 5.127620 -1.037416 2.247904 46 1 0 3.095200 -0.057302 -1.403585 47 1 0 7.278734 -0.382192 1.238591 48 1 0 5.267624 0.592332 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542655 4.240034 6.293557 0.000000 5 N 4.969736 3.350230 6.052366 2.987908 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854352 7 N 5.886814 4.476605 6.310538 2.866059 1.348616 8 N 7.035486 4.485500 5.892174 4.818882 2.187283 9 N 9.349406 12.822051 15.728348 9.488528 11.195443 10 C 3.804281 2.866832 5.660345 1.405436 2.463544 11 C 2.836916 3.127214 6.347193 2.385509 3.818291 12 C 3.566913 2.870806 6.372483 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172818 6.377736 2.799780 5.006341 15 C 1.746748 4.157365 7.813504 2.987875 4.299689 16 C 5.211776 1.353031 3.584286 3.724781 3.277184 17 C 6.212557 3.612753 3.610054 2.753478 3.645581 18 C 2.536694 6.244593 9.935617 4.328060 5.669012 19 C 6.519912 2.337806 2.341775 4.861211 4.316178 20 C 7.362220 4.107718 2.351574 4.142671 4.605206 21 C 5.809631 3.367909 5.782852 4.225865 1.342880 22 C 1.716806 5.992023 10.115675 5.054763 5.811225 23 C 7.466646 3.589917 1.338451 4.991812 4.860081 24 C 3.983416 7.622740 11.090073 5.126005 6.662991 25 C 7.005419 4.981723 6.184927 4.081603 2.085482 26 C 4.705202 8.715013 12.394938 6.497350 7.808585 27 C 4.970297 8.032269 11.015268 4.836771 6.740850 28 C 6.079880 9.986989 13.495266 7.421591 8.845326 29 C 6.288640 9.395385 12.235314 6.015404 7.915655 30 C 6.759824 10.292414 13.422924 7.214645 8.892836 31 C 8.194243 11.690376 14.688104 8.451428 10.151085 32 H 2.793710 2.403871 6.051804 3.302107 4.047824 33 H 3.273677 3.865684 7.412433 2.531467 2.079010 34 H 3.199752 2.277825 6.434239 3.347908 2.061010 35 H 4.393192 4.995823 6.931925 2.490731 5.181117 36 H 4.824826 4.002503 5.448211 3.092612 5.134733 37 H 3.899065 4.710871 7.070243 3.825007 5.915945 38 H 5.158969 4.537571 6.337801 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922850 40 H 6.935425 2.581013 2.606578 5.831134 4.981808 41 H 8.315987 5.190557 2.588100 4.773247 5.439622 42 H 5.661322 2.944498 5.835830 4.871676 2.129410 43 H 2.453881 6.796431 11.073647 6.086769 6.607559 44 H 7.963898 5.981778 6.604995 4.685681 3.126034 45 H 4.432968 8.691957 12.632991 6.992754 8.047743 46 H 4.894652 7.403088 10.085797 3.900434 6.063350 47 H 6.784591 10.851965 14.493272 8.464243 9.762360 48 H 7.113974 9.871680 12.354614 6.178092 8.226026 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611177 10.902670 12.985795 0.000000 10 C 3.205331 2.970246 4.412365 10.351125 0.000000 11 C 2.485347 4.469581 5.834888 10.037403 1.556069 12 C 3.566361 2.425563 3.601388 10.410755 1.547609 13 C 4.643620 3.297732 4.153463 11.780599 1.531774 14 C 2.987992 5.397707 6.898525 10.049446 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532861 16 C 5.508532 4.078374 4.235199 12.891527 2.562598 17 C 5.449508 3.635229 4.542448 12.150154 2.549900 18 C 1.380016 6.078974 7.825416 6.863330 4.397174 19 C 6.835042 4.971993 4.698925 14.184699 3.855128 20 C 6.786622 4.604019 4.979391 13.503172 3.841003 21 C 6.079013 2.198654 1.320684 12.456297 3.526887 22 C 2.314559 6.480226 7.924092 7.766403 4.755466 23 C 7.359869 5.167322 5.032532 14.436649 4.321898 24 C 2.458056 6.843435 8.752864 5.388561 5.513373 25 C 6.515961 1.322263 1.354851 12.049945 4.072488 26 C 3.737741 8.043832 9.864796 4.831551 6.804794 27 C 2.835345 6.651576 8.744730 4.834893 5.564803 28 C 4.874566 8.926774 10.836595 3.508616 7.905919 29 C 4.219615 7.691451 9.824759 3.511104 6.863618 30 C 5.067176 8.769284 10.818358 2.596150 7.931462 31 C 6.471571 9.923984 11.998173 1.157623 9.260201 32 H 3.327837 4.937878 5.917111 10.937142 2.141790 33 H 3.002244 2.717939 4.206453 9.429649 2.157012 34 H 3.964603 3.301471 3.915742 11.013535 2.200144 35 H 2.736645 5.324761 7.090384 9.246032 2.805020 36 H 4.026041 5.483466 6.792520 11.004293 2.764260 37 H 3.218083 6.405811 7.851966 10.085275 3.493645 38 H 3.784055 2.055598 4.157057 9.697100 1.936053 39 H 5.210008 3.597034 4.929407 11.436024 2.718803 40 H 7.577493 5.771722 5.174001 15.033763 4.716347 41 H 7.525436 5.224023 5.630754 13.908297 4.716928 42 H 6.375701 3.225888 2.152638 13.012987 3.915712 43 H 3.356719 7.309258 8.648336 7.730724 5.766029 44 H 7.252697 2.101676 2.149233 12.298709 4.911057 45 H 4.091025 8.444813 10.107049 5.636525 7.095201 46 H 2.457837 5.881234 8.038425 5.657045 4.774000 47 H 5.840959 9.887219 11.734304 3.484614 8.890309 48 H 4.855245 7.832876 10.030380 3.488476 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865573 4.488806 17 C 3.540493 3.665217 1.395354 3.578472 4.884585 18 C 3.669232 4.397521 5.873516 4.266994 2.215827 19 C 4.443189 4.373028 2.449141 4.878721 5.823143 20 C 4.715151 4.820698 2.436212 4.643478 6.139190 21 C 4.798992 2.529502 3.432460 6.006842 5.383478 22 C 3.914182 4.486458 6.153446 4.777198 2.434962 23 C 5.054975 5.078533 2.790128 5.177282 6.507901 24 C 4.935173 5.536385 7.009758 5.305172 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174338 26 C 6.157035 6.686663 8.308596 6.563310 4.720354 27 C 5.212390 5.775190 7.007561 5.349931 4.119444 28 C 7.349311 7.819740 9.410522 7.634262 5.969769 29 C 6.575058 7.053767 8.279941 6.615469 5.505194 30 C 7.528948 7.979793 9.398249 7.657100 6.297704 31 C 8.912521 9.315668 10.705809 8.968470 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176292 2.632270 34 H 2.720487 1.090097 2.898703 4.205174 3.013698 35 H 2.156734 4.157003 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697629 3.754801 3.745026 39 H 3.719520 3.919082 2.131040 3.554154 4.901273 40 H 5.164357 5.043937 3.425743 5.676784 6.473864 41 H 5.594655 5.741797 3.423487 5.334121 6.994420 42 H 4.941546 2.862909 3.749473 6.235361 5.514697 43 H 4.949763 5.344537 7.149272 5.826938 3.494838 44 H 6.458266 4.454275 4.801497 7.240116 7.034436 45 H 6.335089 6.866023 8.578381 6.859855 4.841220 46 H 4.560331 5.158797 6.151008 4.602032 3.712581 47 H 8.289512 8.732492 10.400803 8.605186 6.867505 48 H 7.044918 7.487009 8.529244 6.954247 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765454 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394166 4.197581 6.839879 4.125336 4.818378 22 C 6.637255 7.242006 1.368108 7.991669 8.513460 23 C 2.363006 2.386888 8.611910 1.386856 1.385542 24 C 7.897040 7.742088 1.474970 9.246082 9.113562 25 C 4.527229 4.172320 7.361965 5.128010 4.806497 26 C 9.113399 9.103343 2.508848 10.476014 10.470326 27 C 8.079065 7.506722 2.481873 9.378410 8.881034 28 C 10.306379 10.094894 3.779219 11.661051 11.474069 29 C 9.400932 8.676620 3.761310 10.682298 10.038917 30 C 10.435757 9.905005 4.267204 11.755363 11.279620 31 C 11.788891 11.129901 5.705714 13.093348 12.493638 32 H 2.764008 3.827939 4.316423 3.978455 4.790756 33 H 4.121786 4.472364 3.626673 5.449166 5.724482 34 H 2.942639 4.214241 4.642630 4.232653 5.214968 35 H 4.577630 3.786324 4.055881 5.598626 4.952850 36 H 3.417955 2.943271 5.331436 4.193486 3.797783 37 H 4.595763 4.579258 4.296017 5.552204 5.533386 38 H 3.969429 2.874380 4.901451 5.023335 4.187871 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323657 4.700014 7.061383 3.989034 5.211878 43 H 7.551025 8.276479 2.211950 8.896368 9.535870 44 H 5.402227 4.693564 8.106443 5.875232 5.211918 45 H 9.239814 9.497022 2.735936 10.604701 10.837895 46 H 7.305300 6.537650 2.666694 8.560532 7.901787 47 H 11.245055 11.129996 4.657203 12.608254 12.507579 48 H 9.738721 8.758994 4.631821 10.965083 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811435 0.000000 23 C 4.763860 8.815012 0.000000 24 C 7.894080 2.538500 9.762656 0.000000 25 C 2.088158 7.684524 5.228547 8.128324 0.000000 26 C 8.980085 3.028771 11.066722 1.400548 9.295058 27 C 8.047123 3.765218 9.704330 1.400289 7.931180 28 C 10.048143 4.410188 12.167557 2.421230 10.159171 29 C 9.221490 4.947471 10.938257 2.420434 8.923960 30 C 10.157319 5.207353 12.109941 2.792413 9.990658 31 C 11.415333 6.621860 13.386672 4.230940 11.103736 32 H 4.775942 4.234027 4.824285 5.696455 5.927207 33 H 3.249913 3.800396 6.104908 4.647102 3.886485 34 H 2.646205 4.410893 5.194184 5.927448 4.133392 35 H 6.317108 4.857266 5.723639 4.842781 6.503514 36 H 5.993551 5.800003 4.322666 6.365263 6.457591 37 H 6.880165 4.686023 5.939098 5.334323 7.534554 38 H 3.771899 5.611251 5.075616 5.596460 3.255610 39 H 4.695359 7.212742 3.374477 7.350504 4.263944 40 H 4.572080 8.505804 2.162048 9.972977 5.820627 41 H 5.659597 9.383924 2.139944 9.782491 5.328601 42 H 1.081186 6.830471 4.884101 8.231072 3.149097 43 H 7.528458 1.079716 9.783713 2.942529 8.467944 44 H 3.131976 8.537499 5.763335 8.743877 1.080287 45 H 9.133767 2.734612 11.312906 2.160692 9.671307 46 H 7.397599 4.023476 8.789963 2.144554 7.166120 47 H 10.926201 5.077213 13.163927 3.406425 11.098873 48 H 9.545803 5.889417 11.089653 3.405707 9.021112 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808795 6.143348 8.076549 7.522086 8.388423 33 H 5.755034 4.908983 6.846508 6.150353 7.016331 34 H 6.962527 6.385355 8.189898 7.704128 8.516585 35 H 6.162571 4.636102 7.099730 5.818025 6.952369 36 H 7.643255 6.328623 8.696055 7.561443 8.660597 37 H 6.466092 5.532116 7.557668 6.772072 7.691298 38 H 6.936980 5.226516 7.792173 6.311375 7.520278 39 H 8.741371 6.936246 9.624970 8.014149 9.302237 40 H 11.144686 10.212318 12.378210 11.543041 12.560928 41 H 11.163374 9.420715 12.093972 10.500035 11.792795 42 H 9.247424 8.547059 10.396158 9.777019 10.636700 43 H 2.923153 4.302699 4.254190 5.302107 5.282168 44 H 9.916573 8.402487 10.679065 9.285001 10.390039 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339905 3.341168 0.000000 34 H 9.893776 2.573863 1.783483 0.000000 35 H 8.200749 3.061796 4.238086 4.687724 0.000000 36 H 9.943492 2.509401 4.736684 4.532749 1.778523 37 H 9.003765 2.491902 4.900985 4.835080 1.775137 38 H 8.697803 4.037875 2.548375 3.499532 3.434279 39 H 10.458430 4.277045 4.511724 4.671531 3.439441 40 H 13.925410 4.518388 6.127529 4.698699 6.488562 41 H 12.943047 5.762690 6.580691 6.223680 5.501808 42 H 11.942020 4.683710 3.643010 2.539145 6.703823 43 H 6.625249 5.171889 4.617351 5.172893 5.919776 44 H 11.413927 6.866888 4.775142 5.184956 7.118382 45 H 4.588771 6.832749 5.972462 6.974400 6.619826 46 H 4.605526 5.574608 4.396599 5.879912 3.792277 47 H 2.671226 8.955806 7.747464 9.034544 8.115547 48 H 2.672554 8.056061 6.631165 8.241810 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791466 0.000000 39 H 3.052539 4.605686 2.415215 0.000000 40 H 5.022578 6.229380 5.996726 4.954909 0.000000 41 H 4.444067 6.216188 4.751084 2.506494 4.295010 42 H 6.219127 6.998029 4.581582 5.354646 4.198499 43 H 6.846024 5.664853 6.588530 8.267685 9.343633 44 H 7.141377 8.294930 3.774567 4.628942 6.596020 45 H 7.947516 6.666727 7.464448 9.246997 11.185452 46 H 5.505013 4.936359 4.299015 5.911038 9.446106 47 H 9.679189 8.465194 8.829137 10.685877 13.288407 48 H 7.813026 7.194279 6.398714 7.991247 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138578 0.000000 43 H 10.425418 7.478763 0.000000 44 H 5.536356 4.164859 9.324052 0.000000 45 H 11.601786 9.278562 2.277357 10.372146 0.000000 46 H 8.396536 7.964871 4.766843 7.606859 4.292403 47 H 13.148094 11.227571 4.714400 11.628721 2.464817 48 H 10.444483 10.192786 6.321583 9.266663 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960004380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.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 -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 -0.000002970 -0.000001672 2 9 -0.000000067 -0.000002281 -0.000001205 3 9 0.000000050 0.000001152 -0.000001405 4 8 0.000000007 0.000001430 0.000000394 5 7 -0.000000297 -0.000001006 0.000002144 6 7 0.000000080 -0.000000119 -0.000001138 7 7 -0.000000087 0.000000378 0.000003511 8 7 -0.000000630 -0.000001232 0.000003830 9 7 0.000000084 0.000002583 0.000001488 10 6 -0.000000115 0.000000027 -0.000000143 11 6 0.000000085 -0.000000458 -0.000001698 12 6 -0.000000160 -0.000001144 0.000001052 13 6 -0.000000032 0.000000271 -0.000000466 14 6 0.000000228 0.000001005 -0.000002744 15 6 -0.000000151 -0.000001040 -0.000001318 16 6 0.000000113 -0.000000803 -0.000001028 17 6 0.000000237 0.000001794 -0.000000168 18 6 0.000000089 -0.000001112 -0.000000664 19 6 0.000000162 -0.000000608 -0.000001139 20 6 0.000000142 0.000002127 -0.000000698 21 6 0.000000005 -0.000002058 0.000002906 22 6 -0.000000100 -0.000002563 -0.000001098 23 6 0.000000109 0.000000870 -0.000001060 24 6 -0.000000021 -0.000000307 -0.000000354 25 6 -0.000000031 0.000000071 0.000003820 26 6 0.000000010 -0.000001060 -0.000000300 27 6 0.000000101 0.000001213 0.000000199 28 6 0.000000127 -0.000000277 -0.000000179 29 6 0.000000273 0.000002033 0.000000758 30 6 0.000000109 0.000001190 0.000000630 31 6 -0.000000380 0.000001803 0.000001347 32 1 0.000000092 -0.000001313 -0.000002288 33 1 -0.000000210 -0.000001318 0.000001428 34 1 -0.000000125 -0.000002394 0.000000437 35 1 0.000000218 0.000001871 -0.000002262 36 1 0.000000262 0.000001439 -0.000002995 37 1 0.000000271 0.000000639 -0.000003859 38 1 0.000000041 0.000001428 0.000001449 39 1 0.000000089 0.000002731 -0.000000027 40 1 0.000000007 -0.000001543 -0.000001600 41 1 0.000000163 0.000003259 -0.000000566 42 1 -0.000000313 -0.000002966 0.000002195 43 1 -0.000000128 -0.000003516 -0.000001070 44 1 -0.000000277 0.000001022 0.000004920 45 1 -0.000000070 -0.000002272 -0.000000812 46 1 0.000000033 0.000001859 0.000000238 47 1 -0.000000120 -0.000000981 0.000000037 48 1 0.000000050 0.000003146 0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001455 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 0.000000129 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= -3.27D-11 DEPred=-2.96D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.45100969D-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= 2.99135043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87868 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 -0.00000 -0.00000 2.20664 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09801 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 0.00001 0.00001 -2.87869 D6 -0.79972 0.00000 0.00000 0.00001 0.00001 -0.79971 D7 1.32431 0.00000 0.00000 0.00001 0.00001 1.32431 D8 3.02914 -0.00000 0.00000 -0.00003 -0.00003 3.02911 D9 0.01535 -0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 -0.00000 0.00000 -0.00002 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-0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.874032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742435 -1.575260 2.611126 2 9 0 -3.549019 -0.892837 1.752685 3 9 0 -6.948394 -0.977036 -1.461342 4 8 0 -0.786716 0.285436 -1.240514 5 7 0 -2.176585 2.001769 0.771958 6 7 0 1.562170 -1.048758 0.241952 7 7 0 -1.970185 2.735674 -0.340494 8 7 0 -3.793293 3.474983 0.761653 9 7 0 8.674541 0.822528 -1.718267 10 6 0 -1.503632 -0.190082 -0.129134 11 6 0 -0.871354 -1.552352 0.278046 12 6 0 -1.367126 0.826958 1.029352 13 6 0 -2.977644 -0.400922 -0.488529 14 6 0 -0.777681 -2.496305 -0.923281 15 6 0 0.491065 -1.368081 0.895021 16 6 0 -3.933642 -0.747354 0.463657 17 6 0 -3.427247 -0.257153 -1.801616 18 6 0 2.658351 -0.942783 1.073579 19 6 0 -5.271759 -0.946257 0.173240 20 6 0 -4.761796 -0.448895 -2.146729 21 6 0 -3.273850 2.445862 1.406088 22 6 0 2.401175 -1.189148 2.394521 23 6 0 -5.660461 -0.789925 -1.148819 24 6 0 3.961485 -0.574992 0.488680 25 6 0 -2.963045 3.608041 -0.300706 26 6 0 5.147308 -0.667952 1.228082 27 6 0 4.015773 -0.122086 -0.835230 28 6 0 6.361380 -0.307479 0.665585 29 6 0 5.226180 0.239308 -1.407622 30 6 0 6.402989 0.149080 -0.656896 31 6 0 7.661390 0.522220 -1.245584 32 1 0 -1.530170 -1.985182 1.038846 33 1 0 -0.318866 1.128068 1.100303 34 1 0 -1.690846 0.404727 1.980792 35 1 0 -0.106672 -2.071764 -1.670536 36 1 0 -1.762969 -2.646165 -1.370718 37 1 0 -0.385889 -3.465407 -0.607095 38 1 0 -1.007170 1.226955 -1.351361 39 1 0 -2.700777 0.003024 -2.562536 40 1 0 -5.980663 -1.210178 0.947680 41 1 0 -5.109321 -0.338271 -3.166643 42 1 0 -3.641068 1.995429 2.317803 43 1 0 3.078636 -1.157014 3.234640 44 1 0 -3.084651 4.365019 -1.061768 45 1 0 5.127645 -1.037512 2.247866 46 1 0 3.095192 -0.057217 -1.403555 47 1 0 7.278760 -0.382300 1.238541 48 1 0 5.267615 0.592402 -2.431946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429356 0.000000 3 F 8.723056 4.678975 0.000000 4 O 4.542645 4.240034 6.293558 0.000000 5 N 4.969743 3.350246 6.052361 2.987905 0.000000 6 N 2.561670 5.332061 8.679635 3.081403 4.854370 7 N 5.886808 4.476629 6.310553 2.866059 1.348617 8 N 7.035504 4.485495 5.892099 4.818857 2.187284 9 N 9.349404 12.822067 15.728336 9.488525 11.195480 10 C 3.804281 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127205 6.347195 2.385509 3.818292 12 C 3.566918 2.870813 6.372480 2.404665 1.449709 13 C 4.982561 2.364633 4.128575 2.415933 2.829036 14 C 3.956148 4.172794 6.377726 2.799786 5.006339 15 C 1.746747 4.157369 7.813508 2.987868 4.299696 16 C 5.211789 1.353031 3.584285 3.724782 3.277191 17 C 6.212564 3.612753 3.610055 2.753478 3.645568 18 C 2.536693 6.244607 9.935620 4.328052 5.669035 19 C 6.519928 2.337805 2.341775 4.861211 4.316181 20 C 7.362230 4.107718 2.351574 4.142671 4.605193 21 C 5.809653 3.367901 5.782790 4.225845 1.342881 22 C 1.716806 5.992042 10.115686 5.054752 5.811243 23 C 7.466660 3.589918 1.338451 4.991813 4.860076 24 C 3.983415 7.622756 11.090072 5.125999 6.663021 25 C 7.005423 4.981735 6.184902 4.081586 2.085483 26 C 4.705202 8.715038 12.394941 6.497351 7.808641 27 C 4.970295 8.032275 11.015258 4.836758 6.740854 28 C 6.079880 9.987013 13.495266 7.421593 8.845382 29 C 6.288638 9.395393 12.235303 6.015395 7.915666 30 C 6.759822 10.292430 13.422917 7.214642 8.892871 31 C 8.194240 11.690392 14.688094 8.451425 10.151122 32 H 2.793713 2.403858 6.051814 3.302108 4.047822 33 H 3.273672 3.865688 7.412430 2.531469 2.079010 34 H 3.199770 2.277830 6.434233 3.347909 2.061010 35 H 4.393192 4.995804 6.931908 2.490737 5.181118 36 H 4.824828 4.002471 5.448196 3.092621 5.134727 37 H 3.899067 4.710846 7.070234 3.825011 5.915944 38 H 5.158956 4.537578 6.337808 0.973316 2.544867 39 H 6.411979 4.488120 4.496153 2.343316 3.922832 40 H 6.935444 2.581014 2.606577 5.831135 4.981816 41 H 8.315996 5.190556 2.588100 4.773248 5.439605 42 H 5.661356 2.944471 5.835742 4.871654 2.129410 43 H 2.453882 6.796454 11.073661 6.086757 6.607576 44 H 7.963897 5.981793 6.604977 4.685665 3.126034 45 H 4.432968 8.691986 12.632996 6.992757 8.047814 46 H 4.894649 7.403084 10.085783 3.900410 6.063325 47 H 6.784592 10.851995 14.493274 8.464248 9.762430 48 H 7.113971 9.871682 12.354597 6.178079 8.226021 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611176 10.902687 12.985854 0.000000 10 C 3.205334 2.970251 4.412341 10.351132 0.000000 11 C 2.485347 4.469584 5.834869 10.037402 1.556069 12 C 3.566383 2.425562 3.601386 10.410788 1.547610 13 C 4.643620 3.297745 4.153417 11.780599 1.531773 14 C 2.987987 5.397713 6.898492 10.049436 2.544864 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508534 4.078396 4.235166 12.891533 2.562598 17 C 5.449504 3.635233 4.542375 12.150142 2.549900 18 C 1.380016 6.078979 7.825449 6.863329 4.397178 19 C 6.835043 4.972014 4.698877 14.184699 3.855128 20 C 6.786618 4.604026 4.979307 13.503157 3.841003 21 C 6.079035 2.198655 1.320684 12.456358 3.526865 22 C 2.314560 6.480225 7.924128 7.766401 4.755469 23 C 7.359867 5.167338 5.032461 14.436640 4.321898 24 C 2.458056 6.843445 8.752908 5.388560 5.513379 25 C 6.515967 1.322263 1.354852 12.049979 4.072476 26 C 3.737737 8.043868 9.864878 4.831550 6.804807 27 C 2.835350 6.651559 8.744739 4.834891 5.564802 28 C 4.874564 8.926810 10.836680 3.508616 7.905932 29 C 4.219618 7.691441 9.824777 3.511103 6.863619 30 C 5.067176 8.769299 10.818413 2.596149 7.931469 31 C 6.471570 9.924001 11.998232 1.157623 9.260208 32 H 3.327837 4.937882 5.917091 10.937141 2.141791 33 H 3.002272 2.717930 4.206463 9.429691 2.157013 34 H 3.964631 3.301471 3.915744 11.013576 2.200145 35 H 2.736639 5.324767 7.090354 9.246022 2.805021 36 H 4.026036 5.483474 6.792471 11.004283 2.764259 37 H 3.218076 6.405816 7.851935 10.085261 3.493644 38 H 3.784049 2.055597 4.157035 9.697099 1.936054 39 H 5.210002 3.597028 4.929333 11.436007 2.718804 40 H 7.577496 5.771748 5.173966 15.033768 4.716348 41 H 7.525430 5.224024 5.630661 13.908275 4.716928 42 H 6.375728 3.225888 2.152639 13.013062 3.915685 43 H 3.356720 7.309254 8.648380 7.730720 5.766031 44 H 7.252697 2.101675 2.149234 12.298733 4.911047 45 H 4.091018 8.444864 10.107154 5.636526 7.095216 46 H 2.457845 5.881188 8.038394 5.657043 4.773990 47 H 5.840955 9.887269 11.734411 3.484613 8.890325 48 H 4.855250 7.832849 10.030374 3.488473 7.194790 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899269 3.069116 0.000000 15 C 1.506916 2.879083 3.857661 2.487735 0.000000 16 C 3.171764 3.063573 1.393057 3.865555 4.488809 17 C 3.540498 3.665212 1.395353 3.578474 4.884586 18 C 3.669231 4.397545 5.873519 4.266989 2.215827 19 C 4.443186 4.373028 2.449141 4.878703 5.823147 20 C 4.715156 4.820693 2.436212 4.643477 6.139193 21 C 4.798976 2.529500 3.432417 6.006815 5.383487 22 C 3.914183 4.486476 6.153452 4.777195 2.434962 23 C 5.054977 5.078530 2.790128 5.177271 6.507904 24 C 4.935173 5.536415 7.009761 5.305165 3.583005 25 C 5.598194 3.471373 4.013387 6.513559 6.174337 26 C 6.157030 6.686711 8.308604 6.563287 4.720351 27 C 5.212394 5.775202 7.007555 5.349941 4.119447 28 C 7.349308 7.819788 9.410530 7.634242 5.969767 29 C 6.575062 7.053783 8.279937 6.615475 5.505196 30 C 7.528947 7.979827 9.398251 7.657091 6.297704 31 C 8.912519 9.315702 10.705809 8.968461 7.718095 32 H 1.095536 2.816879 2.633996 2.162736 2.118228 33 H 2.857621 1.092954 3.454171 4.176300 2.632279 34 H 2.720491 1.090097 2.898700 4.205175 3.013716 35 H 2.156734 4.157010 3.525809 1.090357 2.726636 36 H 2.170214 4.240237 2.700890 1.092451 3.442054 37 H 2.163084 4.697360 4.015261 1.092078 2.724734 38 H 3.224586 2.440770 2.697634 3.754807 3.745017 39 H 3.719529 3.919076 2.131040 3.554166 4.901274 40 H 5.164353 5.043939 3.425743 5.676763 6.473868 41 H 5.594662 5.741790 3.423487 5.334124 6.994422 42 H 4.941525 2.862907 3.749417 6.235325 5.514710 43 H 4.949763 5.344553 7.149279 5.826936 3.494838 44 H 6.458256 4.454274 4.801484 7.240101 7.034431 45 H 6.335080 6.866081 8.578392 6.859820 4.841213 46 H 4.560339 5.158787 6.150995 4.602060 3.712586 47 H 8.289507 8.732549 10.400814 8.605157 6.867502 48 H 7.044924 7.487014 8.529235 6.954263 6.142283 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765452 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394132 4.197521 6.839918 4.125291 4.818310 22 C 6.637268 7.242008 1.368108 7.991683 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897048 7.742083 1.474970 9.246087 9.113556 25 C 4.527226 4.172282 7.361980 5.128003 4.806457 26 C 9.113414 9.103342 2.508847 10.476025 10.470324 27 C 8.079064 7.506710 2.481873 9.378407 8.881022 28 C 10.306393 10.094892 3.779219 11.661062 11.474064 29 C 9.400933 8.676607 3.761309 10.682294 10.038902 30 C 10.435764 9.904996 4.267203 11.755365 11.279609 31 C 11.788897 11.129890 5.705712 13.093350 12.493625 32 H 2.764008 3.827952 4.316423 3.978458 4.790770 33 H 4.121787 4.472360 3.626701 5.449166 5.724478 34 H 2.942639 4.214236 4.642665 4.232651 5.214962 35 H 4.577613 3.786319 4.055874 5.598606 4.952841 36 H 3.417928 2.943276 5.331431 4.193459 3.797782 37 H 4.595745 4.579262 4.296009 5.552186 5.533388 38 H 3.969436 2.874383 4.901442 5.023343 4.187875 39 H 3.352741 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644068 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323600 4.699942 7.061434 3.988962 5.211794 43 H 7.551041 8.276482 2.211949 8.896386 9.535877 44 H 5.402229 4.693530 8.106451 5.875231 5.211883 45 H 9.239833 9.497023 2.735935 10.604716 10.837895 46 H 7.305291 6.537632 2.666693 8.560522 7.901770 47 H 11.245073 11.129996 4.657203 12.608268 12.507577 48 H 9.738716 8.758977 4.631820 10.965074 10.087354 21 22 23 24 25 21 C 0.000000 22 C 6.811476 0.000000 23 C 4.763799 8.815022 0.000000 24 C 7.894128 2.538500 9.762656 0.000000 25 C 2.088158 7.684538 5.228523 8.128347 0.000000 26 C 8.980168 3.028773 11.066726 1.400548 9.295114 27 C 8.047140 3.765214 9.704321 1.400289 7.931171 28 C 10.048228 4.410190 12.167558 2.421230 10.159228 29 C 9.221515 4.947467 10.938247 2.420434 8.923958 30 C 10.157377 5.207351 12.109935 2.792412 9.990689 31 C 11.415394 6.621857 13.386665 4.230939 11.103770 32 H 4.775922 4.234029 4.824295 5.696455 5.927198 33 H 3.249925 3.800410 6.104906 4.647140 3.886486 34 H 2.646207 4.410924 5.194180 5.927487 4.133393 35 H 6.317085 4.857262 5.723623 4.842773 6.503498 36 H 5.993508 5.800001 4.322651 6.365256 6.457569 37 H 6.880140 4.686020 5.939089 5.334312 7.534539 38 H 3.771882 5.611238 5.075622 5.596454 3.255594 39 H 4.695300 7.212739 3.374476 7.350494 4.263896 40 H 4.572046 8.505822 2.162047 9.972986 5.820628 41 H 5.659524 9.383927 2.139944 9.782481 5.328552 42 H 1.081186 6.830528 4.884016 8.231134 3.149098 43 H 7.528506 1.079716 9.783726 2.942527 8.467960 44 H 3.131976 8.537505 5.763318 8.743891 1.080287 45 H 9.133871 2.734618 11.312913 2.160691 9.671383 46 H 7.397579 4.023469 8.789949 2.144554 7.166075 47 H 10.926305 5.077216 13.163931 3.406425 11.098950 48 H 9.545807 5.889412 11.089638 3.405707 9.021088 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788599 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724787 2.455808 2.456937 1.438527 32 H 6.808790 6.143352 8.076545 7.522090 8.388422 33 H 5.755092 4.908999 6.846566 6.150376 7.016374 34 H 6.962584 6.385375 8.189955 7.704153 8.516626 35 H 6.162548 4.636112 7.099709 5.818032 6.952360 36 H 7.643233 6.328631 8.696035 7.561449 8.660589 37 H 6.466058 5.532131 7.557636 6.772081 7.691285 38 H 6.936988 5.226496 7.792181 6.311360 7.520276 39 H 8.741364 6.936230 9.624961 8.014132 9.302223 40 H 11.144702 10.212318 12.378226 11.543041 12.560935 41 H 11.163366 9.420698 12.093961 10.500016 11.792778 42 H 9.247521 8.547087 10.396257 9.777056 10.636771 43 H 2.923159 4.302690 4.254193 5.302099 5.282163 44 H 9.916621 8.402467 10.679115 9.284989 10.390061 45 H 1.084859 3.402902 2.135102 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339948 3.341162 0.000000 34 H 9.893818 2.573858 1.783483 0.000000 35 H 8.200739 3.061796 4.238101 4.687730 0.000000 36 H 9.943483 2.509400 4.736687 4.532743 1.778523 37 H 9.003751 2.491901 4.900991 4.835082 1.775137 38 H 8.697803 4.037876 2.548371 3.499530 3.434285 39 H 10.458414 4.277060 4.511720 4.671526 3.439446 40 H 13.925416 4.518388 6.127530 4.698698 6.488540 41 H 12.943027 5.762705 6.580686 6.223672 5.501802 42 H 11.942094 4.683683 3.643026 2.539147 6.703794 43 H 6.625244 5.171892 4.617361 5.172924 5.919773 44 H 11.413951 6.866881 4.775141 5.184957 7.118366 45 H 4.588771 6.832738 5.972531 6.974468 6.619791 46 H 4.605526 5.574616 4.396590 5.879912 3.792310 47 H 2.671225 8.955800 7.747532 9.034611 8.115518 48 H 2.672553 8.056067 6.631176 8.241824 6.046527 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946221 4.791470 0.000000 39 H 3.052559 4.605700 2.415214 0.000000 40 H 5.022546 6.229357 5.996735 4.954909 0.000000 41 H 4.444074 6.216195 4.751086 2.506493 4.295010 42 H 6.219070 6.997996 4.581564 5.354580 4.198435 43 H 6.846023 5.664852 6.588515 8.267682 9.343657 44 H 7.141358 8.294916 3.774552 4.628895 6.596028 45 H 7.947482 6.666674 7.464462 9.246993 11.185473 46 H 5.505039 4.936399 4.298976 5.911017 9.446098 47 H 9.679162 8.465150 8.829152 10.685870 13.288427 48 H 7.813042 7.194303 6.398691 7.991226 11.882547 41 42 43 44 45 41 H 0.000000 42 H 6.138490 0.000000 43 H 10.425421 7.478831 0.000000 44 H 5.536309 4.164860 9.324060 0.000000 45 H 11.601780 9.278682 2.277376 10.372214 0.000000 46 H 8.396517 7.964863 4.766832 7.606803 4.292403 47 H 13.148085 11.227691 4.714407 11.628790 2.464819 48 H 10.444459 10.192802 6.321572 9.266627 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890465 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5964331038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3179 2879. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1471 493. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 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 -0.000000185 -0.000002868 -0.000001602 2 9 -0.000000054 -0.000002271 -0.000000923 3 9 0.000000095 0.000001143 -0.000001401 4 8 -0.000000067 0.000001234 0.000000448 5 7 -0.000000609 -0.000001153 0.000002218 6 7 -0.000000151 -0.000000233 -0.000000696 7 7 -0.000000205 -0.000000024 0.000002910 8 7 -0.000000003 -0.000001154 0.000004024 9 7 -0.000000073 0.000002394 0.000001610 10 6 0.000000180 -0.000000035 -0.000000203 11 6 0.000000063 -0.000000238 -0.000001710 12 6 0.000000180 -0.000001357 0.000000960 13 6 -0.000000108 0.000000327 -0.000000490 14 6 0.000000170 0.000000950 -0.000002818 15 6 0.000000291 -0.000000974 -0.000001642 16 6 0.000000286 -0.000000766 -0.000001032 17 6 0.000000048 0.000001839 -0.000000415 18 6 0.000000037 -0.000000927 -0.000000827 19 6 -0.000000261 -0.000000606 -0.000001448 20 6 0.000000242 0.000002104 -0.000000705 21 6 -0.000000155 -0.000001616 0.000002614 22 6 -0.000000019 -0.000002760 -0.000001149 23 6 0.000000194 0.000000918 -0.000000892 24 6 0.000000040 -0.000000362 -0.000000294 25 6 -0.000000386 0.000000173 0.000004374 26 6 -0.000000029 -0.000000954 -0.000000456 27 6 0.000000022 0.000001196 0.000000127 28 6 -0.000000277 -0.000000449 0.000000290 29 6 -0.000000071 0.000001892 0.000000703 30 6 0.000000034 0.000001113 0.000000605 31 6 0.000000339 0.000002307 0.000000940 32 1 0.000000067 -0.000001340 -0.000002197 33 1 -0.000000091 -0.000001252 0.000001467 34 1 -0.000000236 -0.000002454 0.000000529 35 1 0.000000250 0.000001896 -0.000002263 36 1 0.000000274 0.000001379 -0.000002998 37 1 0.000000304 0.000000655 -0.000003901 38 1 -0.000000002 0.000001486 0.000001518 39 1 0.000000145 0.000002711 -0.000000002 40 1 0.000000074 -0.000001532 -0.000001530 41 1 0.000000198 0.000003234 -0.000000524 42 1 -0.000000319 -0.000002911 0.000002128 43 1 -0.000000080 -0.000003511 -0.000001017 44 1 -0.000000296 0.000000968 0.000004996 45 1 -0.000000030 -0.000002204 -0.000000715 46 1 0.000000089 0.000001805 0.000000223 47 1 0.000000008 -0.000000925 0.000000145 48 1 0.000000081 0.000003150 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000091 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= 1.41D-11 DEPred=-5.87D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.39033956D-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= 2.99135054D-03 Quartic linear search produced a step of -0.61331. 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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 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-0.00000 2.62078 R35 2.04576 0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.167285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575283 2.611114 2 9 0 -3.549016 -0.892828 1.752686 3 9 0 -6.948402 -0.977039 -1.461330 4 8 0 -0.786723 0.285432 -1.240528 5 7 0 -2.176579 2.001765 0.771954 6 7 0 1.562167 -1.048757 0.241947 7 7 0 -1.970192 2.735666 -0.340503 8 7 0 -3.793258 3.475010 0.761690 9 7 0 8.674541 0.822538 -1.718252 10 6 0 -1.503634 -0.190086 -0.129145 11 6 0 -0.871356 -1.552357 0.278031 12 6 0 -1.367120 0.826953 1.029342 13 6 0 -2.977648 -0.400924 -0.488533 14 6 0 -0.777681 -2.496305 -0.923299 15 6 0 0.491061 -1.368089 0.895010 16 6 0 -3.933643 -0.747350 0.463658 17 6 0 -3.427255 -0.257162 -1.801620 18 6 0 2.658346 -0.942788 1.073576 19 6 0 -5.271761 -0.946252 0.173246 20 6 0 -4.761805 -0.448905 -2.146727 21 6 0 -3.273817 2.445880 1.406112 22 6 0 2.401168 -1.189167 2.394515 23 6 0 -5.660468 -0.789928 -1.148812 24 6 0 3.961481 -0.574991 0.488682 25 6 0 -2.963035 3.608052 -0.300690 26 6 0 5.147298 -0.667915 1.228099 27 6 0 4.015776 -0.122117 -0.835239 28 6 0 6.361370 -0.307440 0.665605 29 6 0 5.226184 0.239281 -1.407627 30 6 0 6.402986 0.149088 -0.656887 31 6 0 7.661388 0.522230 -1.245573 32 1 0 -1.530174 -1.985190 1.038828 33 1 0 -0.318860 1.128060 1.100289 34 1 0 -1.690838 0.404721 1.980782 35 1 0 -0.106672 -2.071761 -1.670552 36 1 0 -1.762968 -2.646165 -1.370737 37 1 0 -0.385888 -3.465409 -0.607117 38 1 0 -1.007179 1.226950 -1.351374 39 1 0 -2.700787 0.003009 -2.562543 40 1 0 -5.980663 -1.210168 0.947690 41 1 0 -5.109333 -0.338286 -3.166641 42 1 0 -3.641022 1.995455 2.317836 43 1 0 3.078628 -1.157044 3.234636 44 1 0 -3.084646 4.365032 -1.061751 45 1 0 5.127631 -1.037446 2.247892 46 1 0 3.095200 -0.057273 -1.403574 47 1 0 7.278745 -0.382233 1.238572 48 1 0 5.267623 0.592350 -2.431959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969746 3.350237 6.052366 2.987906 0.000000 6 N 2.561670 5.332058 8.679636 3.081408 4.854360 7 N 5.886818 4.476616 6.310547 2.866058 1.348617 8 N 7.035501 4.485503 5.892155 4.818873 2.187283 9 N 9.349405 12.822061 15.728345 9.488531 11.195468 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347193 2.385509 3.818292 12 C 3.566922 2.870808 6.372482 2.404665 1.449709 13 C 4.982559 2.364634 4.128575 2.415933 2.829038 14 C 3.956146 4.172809 6.377730 2.799782 5.006340 15 C 1.746748 4.157367 7.813505 2.987873 4.299693 16 C 5.211783 1.353031 3.584286 3.724781 3.277188 17 C 6.212561 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244600 9.935619 4.328060 5.669027 19 C 6.519919 2.337805 2.341775 4.861211 4.316181 20 C 7.362225 4.107718 2.351574 4.142671 4.605201 21 C 5.809648 3.367911 5.782834 4.225858 1.342880 22 C 1.716806 5.992033 10.115681 5.054763 5.811241 23 C 7.466652 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622748 11.090074 5.126006 6.663009 25 C 7.005428 4.981732 6.184925 4.081597 2.085482 26 C 4.705203 8.715025 12.394940 6.497353 7.808613 27 C 4.970296 8.032274 11.015266 4.836771 6.740861 28 C 6.079881 9.987001 13.495268 7.421595 8.845355 29 C 6.288640 9.395392 12.235312 6.015405 7.915669 30 C 6.759823 10.292424 13.422923 7.214648 8.892859 31 C 8.194242 11.690385 14.688102 8.451431 10.151110 32 H 2.793711 2.403866 6.051806 3.302107 4.047824 33 H 3.273681 3.865685 7.412433 2.531470 2.079010 34 H 3.199767 2.277825 6.434235 3.347908 2.061010 35 H 4.393191 4.995816 6.931916 2.490733 5.181116 36 H 4.824825 4.002490 5.448203 3.092616 5.134731 37 H 3.899061 4.710862 7.070237 3.825008 5.915945 38 H 5.158967 4.537575 6.337806 0.973316 2.544869 39 H 6.411978 4.488120 4.496153 2.343316 3.922842 40 H 6.935434 2.581013 2.606577 5.831135 4.981813 41 H 8.315991 5.190556 2.588100 4.773248 5.439616 42 H 5.661343 2.944493 5.835801 4.871668 2.129410 43 H 2.453881 6.796444 11.073654 6.086770 6.607577 44 H 7.963904 5.981788 6.604997 4.685675 3.126034 45 H 4.432968 8.691970 12.632994 6.992758 8.047774 46 H 4.894651 7.403089 10.085794 3.900430 6.063350 47 H 6.784592 10.851979 14.493274 8.464248 9.762394 48 H 7.113973 9.871684 12.354610 6.178092 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902688 12.985829 0.000000 10 C 3.205333 2.970248 4.412357 10.351131 0.000000 11 C 2.485347 4.469582 5.834883 10.037402 1.556069 12 C 3.566371 2.425563 3.601387 10.410776 1.547609 13 C 4.643620 3.297738 4.153450 11.780602 1.531774 14 C 2.987990 5.397708 6.898514 10.049437 2.544864 15 C 1.294501 4.942172 6.467517 8.865514 2.532862 16 C 5.508533 4.078384 4.235193 12.891532 2.562598 17 C 5.449507 3.635232 4.542425 12.150152 2.549900 18 C 1.380016 6.078981 7.825434 6.863330 4.397178 19 C 6.835043 4.972004 4.698915 14.184701 3.855128 20 C 6.786620 4.604024 4.979366 13.503169 3.841003 21 C 6.079023 2.198654 1.320684 12.456331 3.526880 22 C 2.314560 6.480233 7.924114 7.766403 4.755471 23 C 7.359868 5.167331 5.032513 14.436648 4.321898 24 C 2.458056 6.843445 8.752887 5.388561 5.513378 25 C 6.515963 1.322263 1.354852 12.049969 4.072485 26 C 3.737740 8.043851 9.864832 4.831550 6.804802 27 C 2.835346 6.651578 8.744742 4.834892 5.564807 28 C 4.874566 8.926795 10.836634 3.508616 7.905927 29 C 4.219616 7.691457 9.824776 3.511103 6.863623 30 C 5.067175 8.769299 10.818388 2.596150 7.931468 31 C 6.471570 9.924000 11.998205 1.157623 9.260207 32 H 3.327837 4.937880 5.917106 10.937141 2.141790 33 H 3.002257 2.717936 4.206455 9.429676 2.157013 34 H 3.964617 3.301471 3.915742 11.013560 2.200144 35 H 2.736643 5.324762 7.090373 9.246024 2.805020 36 H 4.026039 5.483469 6.792504 11.004284 2.764260 37 H 3.218079 6.405812 7.851956 10.085261 3.493644 38 H 3.784053 2.055597 4.157049 9.697106 1.936054 39 H 5.210006 3.597032 4.929382 11.436020 2.718803 40 H 7.577494 5.771735 5.173996 15.033767 4.716348 41 H 7.525434 5.224025 5.630725 13.908290 4.716928 42 H 6.375713 3.225888 2.152638 13.013026 3.915703 43 H 3.356720 7.309267 8.648364 7.730724 5.766034 44 H 7.252697 2.101676 2.149234 12.298730 4.911054 45 H 4.091024 8.444836 10.107092 5.636525 7.095209 46 H 2.457838 5.881226 8.038423 5.657044 4.774000 47 H 5.840957 9.887245 11.734352 3.484613 8.890318 48 H 4.855246 7.832877 10.030389 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069120 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865565 4.488807 17 C 3.540494 3.665215 1.395353 3.578471 4.884585 18 C 3.669232 4.397536 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878712 5.823144 20 C 4.715152 4.820696 2.436212 4.643476 6.139191 21 C 4.798988 2.529501 3.432447 6.006834 5.383484 22 C 3.914182 4.486473 6.153451 4.777194 2.434962 23 C 5.054975 5.078532 2.790128 5.177276 6.507902 24 C 4.935173 5.536403 7.009762 5.305167 3.583005 25 C 5.598202 3.471375 4.013401 6.513570 6.174339 26 C 6.157034 6.686687 8.308602 6.563300 4.720354 27 C 5.212391 5.775203 7.007561 5.349931 4.119445 28 C 7.349310 7.819765 9.410528 7.634252 5.969769 29 C 6.575059 7.053782 8.279943 6.615467 5.505195 30 C 7.528947 7.979814 9.398253 7.657093 6.297704 31 C 8.912519 9.315689 10.705812 8.968462 7.718095 32 H 1.095536 2.816882 2.633992 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176296 2.632275 34 H 2.720489 1.090097 2.898700 4.205174 3.013708 35 H 2.156734 4.157006 3.525814 1.090357 2.726637 36 H 2.170214 4.240238 2.700896 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724733 38 H 3.224587 2.440771 2.697632 3.754803 3.745023 39 H 3.719523 3.919080 2.131040 3.554157 4.901273 40 H 5.164354 5.043937 3.425743 5.676775 6.473865 41 H 5.594657 5.741794 3.423487 5.334120 6.994420 42 H 4.941540 2.862908 3.749454 6.235350 5.514705 43 H 4.949763 5.344553 7.149278 5.826934 3.494838 44 H 6.458263 4.454275 4.801496 7.240111 7.034435 45 H 6.335087 6.866050 8.578387 6.859842 4.841218 46 H 4.560333 5.158802 6.151006 4.602037 3.712582 47 H 8.289510 8.732520 10.400810 8.605173 6.867504 48 H 7.044919 7.487020 8.529244 6.954247 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765455 0.000000 19 C 1.383640 2.788753 7.981053 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197562 6.839899 4.125325 4.818356 22 C 6.637262 7.242009 1.368108 7.991677 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742088 1.474970 9.246086 9.113561 25 C 4.527233 4.172310 7.361975 5.128014 4.806488 26 C 9.113407 9.103344 2.508848 10.476020 10.470327 27 C 8.079067 7.506720 2.481873 9.378411 8.881032 28 C 10.306387 10.094895 3.779219 11.661057 11.474069 29 C 9.400935 8.676618 3.761310 10.682299 10.038914 30 C 10.435763 9.905004 4.267204 11.755366 11.279618 31 C 11.788896 11.129899 5.705713 13.093351 12.493635 32 H 2.764007 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472363 3.626690 5.449166 5.724482 34 H 2.942636 4.214237 4.642650 4.232650 5.214964 35 H 4.577622 3.786320 4.055878 5.598617 4.952844 36 H 3.417943 2.943271 5.331433 4.193474 3.797780 37 H 4.595756 4.579258 4.296010 5.552196 5.533385 38 H 3.969433 2.874383 4.901451 5.023340 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323640 4.699989 7.061408 3.989012 5.211850 43 H 7.551034 8.276483 2.211949 8.896378 9.535875 44 H 5.402233 4.693556 8.106450 5.875239 5.211912 45 H 9.239823 9.497024 2.735936 10.604708 10.837896 46 H 7.305299 6.537646 2.666694 8.560531 7.901783 47 H 11.245064 11.129998 4.657203 12.608262 12.507580 48 H 9.738722 8.758990 4.631820 10.965082 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811459 0.000000 23 C 4.763843 8.815018 0.000000 24 C 7.894105 2.538500 9.762658 0.000000 25 C 2.088158 7.684538 5.228545 8.128338 0.000000 26 C 8.980123 3.028772 11.066725 1.400548 9.295085 27 C 8.047138 3.765217 9.704329 1.400289 7.931185 28 C 10.048182 4.410190 12.167559 2.421230 10.159200 29 C 9.221509 4.947470 10.938256 2.420434 8.923969 30 C 10.157350 5.207353 12.109941 2.792413 9.990679 31 C 11.415366 6.621860 13.386671 4.230939 11.103759 32 H 4.775938 4.234028 4.824288 5.696455 5.927205 33 H 3.249916 3.800410 6.104908 4.647125 3.886485 34 H 2.646206 4.410914 5.194180 5.927470 4.133393 35 H 6.317100 4.857263 5.723631 4.842777 6.503507 36 H 5.993537 5.800000 4.322658 6.365259 6.457584 37 H 6.880158 4.686017 5.939093 5.334314 7.534549 38 H 3.771893 5.611251 5.075621 5.596462 3.255604 39 H 4.695339 7.212743 3.374476 7.350502 4.263928 40 H 4.572073 8.505812 2.162048 9.972982 5.820634 41 H 5.659573 9.383927 2.139944 9.782489 5.328588 42 H 1.081186 6.830502 4.884073 8.231102 3.149098 43 H 7.528487 1.079716 9.783720 2.942529 8.467961 44 H 3.131976 8.537509 5.763337 8.743888 1.080287 45 H 9.133810 2.734614 11.312910 2.160692 9.671339 46 H 7.397601 4.023474 8.789960 2.144554 7.166112 47 H 10.926247 5.077214 13.163930 3.406425 11.098908 48 H 9.545815 5.889416 11.089650 3.405707 9.021114 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755063 4.909000 6.846538 6.150373 7.016358 34 H 6.962556 6.385372 8.189928 7.704147 8.516609 35 H 6.162562 4.636102 7.099721 5.818024 6.952362 36 H 7.643246 6.328623 8.696045 7.561442 8.660591 37 H 6.466076 5.532114 7.557651 6.772067 7.691286 38 H 6.936987 5.226514 7.792180 6.311376 7.520282 39 H 8.741370 6.936243 9.624969 8.014145 9.302234 40 H 11.144694 10.212320 12.378218 11.543043 12.560932 41 H 11.163372 9.420710 12.093969 10.500029 11.792790 42 H 9.247467 8.547078 10.396203 9.777042 10.636736 43 H 2.923155 4.302697 4.254192 5.302106 5.282167 44 H 9.916596 8.402488 10.679091 9.285006 10.390056 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339932 3.341166 0.000000 34 H 9.893801 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238094 4.687727 0.000000 36 H 9.943485 2.509400 4.736686 4.532746 1.778523 37 H 9.003752 2.491901 4.900988 4.835082 1.775137 38 H 8.697809 4.037876 2.548375 3.499531 3.434280 39 H 10.458427 4.277050 4.511724 4.671528 3.439441 40 H 13.925415 4.518387 6.127529 4.698696 6.488552 41 H 12.943041 5.762694 6.580691 6.223675 5.501802 42 H 11.942058 4.683703 3.643014 2.539145 6.703813 43 H 6.625249 5.171890 4.617365 5.172916 5.919773 44 H 11.413946 6.866887 4.775141 5.184957 7.118376 45 H 4.588770 6.832746 5.972493 6.974432 6.619814 46 H 4.605526 5.574610 4.396607 5.879920 3.792285 47 H 2.671225 8.955804 7.747497 9.034578 8.115535 48 H 2.672553 8.056062 6.631181 8.241824 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791467 0.000000 39 H 3.052545 4.605690 2.415217 0.000000 40 H 5.022564 6.229370 5.996731 4.954909 0.000000 41 H 4.444067 6.216188 4.751087 2.506493 4.295010 42 H 6.219107 6.998019 4.581576 5.354623 4.198481 43 H 6.846020 5.664846 6.588530 8.267687 9.343645 44 H 7.141372 8.294926 3.774561 4.628927 6.596031 45 H 7.947503 6.666706 7.464456 9.246998 11.185461 46 H 5.505019 4.936366 4.299007 5.911033 9.446105 47 H 9.679177 8.465172 8.829147 10.685877 13.288416 48 H 7.813027 7.194279 6.398713 7.991242 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138548 0.000000 43 H 10.425421 7.478801 0.000000 44 H 5.536346 4.164860 9.324066 0.000000 45 H 11.601785 9.278612 2.277362 10.372174 0.000000 46 H 8.396531 7.964877 4.766840 7.606847 4.292403 47 H 13.148092 11.227623 4.714403 11.628753 2.464818 48 H 10.444475 10.192802 6.321581 9.266661 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955636814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000056 -0.000002891 -0.000001668 2 9 -0.000000077 -0.000002280 -0.000001142 3 9 0.000000068 0.000001154 -0.000001402 4 8 0.000000012 0.000001365 0.000000393 5 7 -0.000000115 -0.000000913 0.000002158 6 7 0.000000188 -0.000000280 -0.000000974 7 7 -0.000000160 0.000000143 0.000003534 8 7 -0.000000492 -0.000000989 0.000003861 9 7 -0.000000023 0.000002544 0.000001555 10 6 -0.000000089 0.000000019 -0.000000059 11 6 0.000000015 -0.000000285 -0.000001726 12 6 -0.000000118 -0.000001194 0.000001016 13 6 -0.000000130 0.000000260 -0.000000585 14 6 0.000000181 0.000000914 -0.000002820 15 6 0.000000019 -0.000001034 -0.000001326 16 6 0.000000157 -0.000000801 -0.000001001 17 6 0.000000246 0.000001835 -0.000000180 18 6 -0.000000000 -0.000001056 -0.000000680 19 6 0.000000116 -0.000000602 -0.000001197 20 6 0.000000153 0.000002116 -0.000000730 21 6 -0.000000009 -0.000002156 0.000002547 22 6 -0.000000045 -0.000002588 -0.000001208 23 6 0.000000106 0.000000888 -0.000001001 24 6 -0.000000031 -0.000000305 -0.000000328 25 6 -0.000000219 0.000000001 0.000004064 26 6 -0.000000020 -0.000001106 -0.000000441 27 6 0.000000025 0.000001297 0.000000192 28 6 -0.000000131 -0.000000422 0.000000233 29 6 -0.000000080 0.000001949 0.000000707 30 6 0.000000024 0.000001188 0.000000645 31 6 0.000000217 0.000002015 0.000001045 32 1 0.000000118 -0.000001306 -0.000002206 33 1 -0.000000160 -0.000001352 0.000001384 34 1 -0.000000126 -0.000002398 0.000000463 35 1 0.000000256 0.000001899 -0.000002263 36 1 0.000000276 0.000001409 -0.000002995 37 1 0.000000282 0.000000638 -0.000003873 38 1 0.000000001 0.000001448 0.000001475 39 1 0.000000124 0.000002734 -0.000000031 40 1 0.000000022 -0.000001537 -0.000001583 41 1 0.000000162 0.000003255 -0.000000578 42 1 -0.000000363 -0.000002907 0.000002220 43 1 -0.000000135 -0.000003486 -0.000001067 44 1 -0.000000306 0.000001011 0.000004967 45 1 -0.000000037 -0.000002265 -0.000000773 46 1 0.000000090 0.000001839 0.000000241 47 1 -0.000000015 -0.000000965 0.000000089 48 1 0.000000082 0.000003194 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000076 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -2.55D-11 DEPred=-4.17D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.00923767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135049D-03 Quartic linear search produced a step of -0.26727. Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 0.00000 -0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 -0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 0.00000 1.55921 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-0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 -0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 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 0.000008 0.000004 NO Predicted change in Energy=-1.609123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742430 -1.575275 2.611118 2 9 0 -3.549018 -0.892830 1.752686 3 9 0 -6.948400 -0.977040 -1.461335 4 8 0 -0.786722 0.285434 -1.240523 5 7 0 -2.176582 2.001767 0.771955 6 7 0 1.562168 -1.048756 0.241949 7 7 0 -1.970191 2.735669 -0.340501 8 7 0 -3.793268 3.475004 0.761680 9 7 0 8.674542 0.822533 -1.718258 10 6 0 -1.503633 -0.190085 -0.129142 11 6 0 -0.871355 -1.552355 0.278036 12 6 0 -1.367123 0.826955 1.029345 13 6 0 -2.977647 -0.400924 -0.488532 14 6 0 -0.777680 -2.496305 -0.923293 15 6 0 0.491062 -1.368086 0.895014 16 6 0 -3.933644 -0.747352 0.463658 17 6 0 -3.427253 -0.257161 -1.801619 18 6 0 2.658348 -0.942786 1.073578 19 6 0 -5.271761 -0.946254 0.173244 20 6 0 -4.761802 -0.448904 -2.146729 21 6 0 -3.273827 2.445876 1.406105 22 6 0 2.401171 -1.189161 2.394517 23 6 0 -5.660466 -0.789929 -1.148815 24 6 0 3.961482 -0.574991 0.488682 25 6 0 -2.963038 3.608050 -0.300694 26 6 0 5.147302 -0.667928 1.228093 27 6 0 4.015775 -0.122106 -0.835235 28 6 0 6.361374 -0.307454 0.665598 29 6 0 5.226182 0.239291 -1.407625 30 6 0 6.402987 0.149085 -0.656890 31 6 0 7.661389 0.522226 -1.245577 32 1 0 -1.530172 -1.985188 1.038834 33 1 0 -0.318863 1.128063 1.100294 34 1 0 -1.690842 0.404723 1.980785 35 1 0 -0.106673 -2.071760 -1.670548 36 1 0 -1.762967 -2.646167 -1.370730 37 1 0 -0.385885 -3.465407 -0.607110 38 1 0 -1.007177 1.226952 -1.351370 39 1 0 -2.700784 0.003012 -2.562541 40 1 0 -5.980664 -1.210171 0.947686 41 1 0 -5.109329 -0.338284 -3.166642 42 1 0 -3.641036 1.995448 2.317826 43 1 0 3.078630 -1.157035 3.234637 44 1 0 -3.084647 4.365030 -1.061755 45 1 0 5.127636 -1.037468 2.247884 46 1 0 3.095197 -0.057252 -1.403567 47 1 0 7.278751 -0.382257 1.238561 48 1 0 5.267620 0.592369 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723051 4.678975 0.000000 4 O 4.542652 4.240034 6.293558 0.000000 5 N 4.969746 3.350239 6.052365 2.987905 0.000000 6 N 2.561670 5.332060 8.679636 3.081407 4.854363 7 N 5.886815 4.476620 6.310550 2.866058 1.348616 8 N 7.035503 4.485502 5.892143 4.818869 2.187283 9 N 9.349405 12.822065 15.728343 9.488531 11.195474 10 C 3.804284 2.866832 5.660346 1.405436 2.463543 11 C 2.836917 3.127210 6.347194 2.385509 3.818292 12 C 3.566921 2.870809 6.372482 2.404665 1.449709 13 C 4.982560 2.364633 4.128575 2.415933 2.829038 14 C 3.956146 4.172806 6.377730 2.799783 5.006340 15 C 1.746748 4.157369 7.813506 2.987871 4.299694 16 C 5.211785 1.353031 3.584286 3.724781 3.277189 17 C 6.212562 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244603 9.935620 4.328058 5.669030 19 C 6.519923 2.337805 2.341775 4.861211 4.316181 20 C 7.362227 4.107718 2.351574 4.142671 4.605200 21 C 5.809650 3.367908 5.782824 4.225855 1.342880 22 C 1.716806 5.992037 10.115683 5.054760 5.811243 23 C 7.466655 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622752 11.090074 5.126005 6.663014 25 C 7.005427 4.981733 6.184921 4.081594 2.085482 26 C 4.705203 8.715031 12.394941 6.497353 7.808623 27 C 4.970296 8.032275 11.015264 4.836767 6.740859 28 C 6.079881 9.987006 13.495268 7.421596 8.845366 29 C 6.288639 9.395393 12.235309 6.015402 7.915668 30 C 6.759823 10.292427 13.422921 7.214647 8.892864 31 C 8.194242 11.690389 14.688100 8.451430 10.151115 32 H 2.793712 2.403865 6.051809 3.302107 4.047823 33 H 3.273678 3.865685 7.412432 2.531470 2.079010 34 H 3.199769 2.277826 6.434234 3.347908 2.061010 35 H 4.393192 4.995813 6.931913 2.490733 5.181116 36 H 4.824825 4.002486 5.448202 3.092619 5.134731 37 H 3.899062 4.710860 7.070238 3.825009 5.915945 38 H 5.158964 4.537576 6.337807 0.973316 2.544869 39 H 6.411978 4.488119 4.496153 2.343316 3.922840 40 H 6.935438 2.581013 2.606577 5.831135 4.981814 41 H 8.315993 5.190556 2.588100 4.773247 5.439613 42 H 5.661347 2.944486 5.835786 4.871664 2.129410 43 H 2.453881 6.796448 11.073657 6.086767 6.607578 44 H 7.963902 5.981790 6.604995 4.685672 3.126034 45 H 4.432968 8.691977 12.632996 6.992759 8.047789 46 H 4.894650 7.403088 10.085791 3.900424 6.063341 47 H 6.784592 10.851985 14.493275 8.464249 9.762408 48 H 7.113973 9.871684 12.354606 6.178088 8.226030 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029596 2.255001 0.000000 9 N 7.611176 10.902689 12.985838 0.000000 10 C 3.205334 2.970249 4.412354 10.351132 0.000000 11 C 2.485347 4.469583 5.834880 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410782 1.547609 13 C 4.643620 3.297741 4.153443 11.780602 1.531774 14 C 2.987989 5.397710 6.898510 10.049435 2.544865 15 C 1.294501 4.942171 6.467517 8.865514 2.532862 16 C 5.508534 4.078388 4.235187 12.891534 2.562598 17 C 5.449506 3.635234 4.542414 12.150149 2.549900 18 C 1.380016 6.078981 7.825439 6.863330 4.397179 19 C 6.835043 4.972007 4.698907 14.184702 3.855128 20 C 6.786619 4.604026 4.979353 13.503165 3.841003 21 C 6.079026 2.198654 1.320684 12.456340 3.526876 22 C 2.314560 6.480232 7.924119 7.766403 4.755471 23 C 7.359868 5.167334 5.032502 14.436646 4.321898 24 C 2.458056 6.843446 8.752893 5.388561 5.513379 25 C 6.515964 1.322263 1.354852 12.049973 4.072483 26 C 3.737739 8.043858 9.864847 4.831551 6.804804 27 C 2.835347 6.651573 8.744741 4.834892 5.564805 28 C 4.874565 8.926802 10.836649 3.508616 7.905930 29 C 4.219616 7.691452 9.824775 3.511104 6.863622 30 C 5.067175 8.769300 10.818397 2.596150 7.931469 31 C 6.471570 9.924002 11.998214 1.157623 9.260208 32 H 3.327837 4.937880 5.917103 10.937141 2.141790 33 H 3.002261 2.717935 4.206457 9.429683 2.157013 34 H 3.964622 3.301471 3.915742 11.013568 2.200144 35 H 2.736642 5.324763 7.090368 9.246023 2.805020 36 H 4.026038 5.483472 6.792498 11.004283 2.764260 37 H 3.218076 6.405813 7.851952 10.085257 3.493645 38 H 3.784051 2.055597 4.157045 9.697105 1.936054 39 H 5.210004 3.597033 4.929371 11.436017 2.718803 40 H 7.577495 5.771739 5.173989 15.033769 4.716348 41 H 7.525432 5.224026 5.630711 13.908286 4.716928 42 H 6.375717 3.225888 2.152639 13.013038 3.915698 43 H 3.356719 7.309265 8.648370 7.730724 5.766034 44 H 7.252697 2.101676 2.149234 12.298732 4.911053 45 H 4.091022 8.444846 10.107113 5.636526 7.095212 46 H 2.457840 5.881213 8.038412 5.657044 4.773997 47 H 5.840956 9.887255 11.734372 3.484613 8.890321 48 H 4.855247 7.832868 10.030383 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879080 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865563 4.488808 17 C 3.540495 3.665214 1.395353 3.578471 4.884585 18 C 3.669232 4.397539 5.873520 4.266989 2.215828 19 C 4.443187 4.373028 2.449141 4.878710 5.823146 20 C 4.715153 4.820695 2.436212 4.643476 6.139191 21 C 4.798985 2.529501 3.432440 6.006829 5.383485 22 C 3.914182 4.486475 6.153451 4.777194 2.434962 23 C 5.054976 5.078532 2.790128 5.177275 6.507902 24 C 4.935173 5.536407 7.009762 5.305165 3.583005 25 C 5.598200 3.471374 4.013399 6.513568 6.174338 26 C 6.157033 6.686696 8.308603 6.563295 4.720353 27 C 5.212391 5.775203 7.007560 5.349933 4.119445 28 C 7.349309 7.819774 9.410529 7.634247 5.969768 29 C 6.575060 7.053783 8.279941 6.615468 5.505195 30 C 7.528947 7.979819 9.398253 7.657091 6.297704 31 C 8.912519 9.315694 10.705812 8.968460 7.718095 32 H 1.095536 2.816881 2.633993 2.162736 2.118228 33 H 2.857620 1.092954 3.454171 4.176297 2.632276 34 H 2.720489 1.090097 2.898699 4.205174 3.013711 35 H 2.156734 4.157007 3.525812 1.090357 2.726637 36 H 2.170214 4.240239 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724733 38 H 3.224586 2.440771 2.697633 3.754805 3.745021 39 H 3.719524 3.919079 2.131040 3.554159 4.901273 40 H 5.164355 5.043938 3.425743 5.676772 6.473866 41 H 5.594658 5.741793 3.423487 5.334121 6.994420 42 H 4.941536 2.862908 3.749444 6.235343 5.514706 43 H 4.949763 5.344554 7.149279 5.826934 3.494838 44 H 6.458262 4.454275 4.801495 7.240109 7.034433 45 H 6.335085 6.866062 8.578389 6.859834 4.841217 46 H 4.560335 5.158796 6.151002 4.602044 3.712583 47 H 8.289509 8.732531 10.400812 8.605166 6.867503 48 H 7.044920 7.487018 8.529241 6.954252 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765454 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394152 4.197552 6.839905 4.125316 4.818345 22 C 6.637265 7.242009 1.368108 7.991679 8.513464 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897047 7.742086 1.474970 9.246087 9.113560 25 C 4.527233 4.172305 7.361977 5.128012 4.806483 26 C 9.113410 9.103344 2.508847 10.476022 10.470326 27 C 8.079066 7.506717 2.481873 9.378410 8.881028 28 C 10.306390 10.094895 3.779219 11.661059 11.474068 29 C 9.400935 8.676614 3.761310 10.682298 10.038910 30 C 10.435764 9.905002 4.267204 11.755367 11.279616 31 C 11.788897 11.129897 5.705713 13.093352 12.493632 32 H 2.764008 3.827945 4.316423 3.978456 4.790762 33 H 4.121786 4.472363 3.626694 5.449166 5.724481 34 H 2.942636 4.214236 4.642656 4.232650 5.214963 35 H 4.577619 3.786318 4.055878 5.598613 4.952842 36 H 3.417940 2.943274 5.331432 4.193470 3.797782 37 H 4.595755 4.579259 4.296007 5.552195 5.533387 38 H 3.969434 2.874383 4.901449 5.023341 4.187875 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323629 4.699976 7.061417 3.988999 5.211835 43 H 7.551037 8.276483 2.211949 8.896381 9.535876 44 H 5.402233 4.693552 8.106451 5.875239 5.211907 45 H 9.239828 9.497024 2.735935 10.604711 10.837896 46 H 7.305297 6.537641 2.666693 8.560528 7.901779 47 H 11.245068 11.129998 4.657203 12.608265 12.507579 48 H 9.738720 8.758986 4.631820 10.965080 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811465 0.000000 23 C 4.763832 8.815020 0.000000 24 C 7.894112 2.538500 9.762657 0.000000 25 C 2.088158 7.684538 5.228542 8.128341 0.000000 26 C 8.980138 3.028773 11.066726 1.400548 9.295095 27 C 8.047138 3.765216 9.704327 1.400289 7.931180 28 C 10.048198 4.410190 12.167559 2.421230 10.159210 29 C 9.221511 4.947469 10.938253 2.420434 8.923966 30 C 10.157359 5.207353 12.109940 2.792413 9.990683 31 C 11.415376 6.621860 13.386670 4.230940 11.103763 32 H 4.775934 4.234028 4.824290 5.696455 5.927204 33 H 3.249918 3.800411 6.104908 4.647130 3.886485 34 H 2.646206 4.410919 5.194179 5.927477 4.133393 35 H 6.317096 4.857264 5.723628 4.842776 6.503505 36 H 5.993531 5.800000 4.322657 6.365258 6.457583 37 H 6.880154 4.686015 5.939093 5.334310 7.534548 38 H 3.771890 5.611248 5.075621 5.596460 3.255602 39 H 4.695330 7.212742 3.374476 7.350500 4.263922 40 H 4.572067 8.505816 2.162048 9.972984 5.820634 41 H 5.659562 9.383927 2.139944 9.782486 5.328582 42 H 1.081186 6.830510 4.884058 8.231112 3.149098 43 H 7.528494 1.079716 9.783722 2.942529 8.467961 44 H 3.131976 8.537508 5.763334 8.743890 1.080287 45 H 9.133830 2.734616 11.312912 2.160692 9.671354 46 H 7.397592 4.023472 8.789957 2.144554 7.166099 47 H 10.926267 5.077215 13.163931 3.406425 11.098923 48 H 9.545811 5.889415 11.089646 3.405707 9.021105 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808793 6.143349 8.076546 7.522087 8.388422 33 H 5.755074 4.909000 6.846549 6.150375 7.016364 34 H 6.962567 6.385374 8.189939 7.704149 8.516617 35 H 6.162557 4.636105 7.099717 5.818026 6.952361 36 H 7.643241 6.328625 8.696041 7.561444 8.660590 37 H 6.466067 5.532117 7.557642 6.772068 7.691282 38 H 6.936989 5.226509 7.792182 6.311371 7.520282 39 H 8.741369 6.936239 9.624967 8.014141 9.302231 40 H 11.144697 10.212320 12.378221 11.543043 12.560934 41 H 11.163370 9.420706 12.093967 10.500025 11.792786 42 H 9.247484 8.547080 10.396221 9.777047 10.636748 43 H 2.923157 4.302695 4.254193 5.302104 5.282167 44 H 9.916605 8.402481 10.679099 9.285001 10.390059 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339939 3.341164 0.000000 34 H 9.893809 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238096 4.687728 0.000000 36 H 9.943484 2.509400 4.736687 4.532745 1.778523 37 H 9.003748 2.491902 4.900988 4.835082 1.775137 38 H 8.697808 4.037876 2.548375 3.499531 3.434281 39 H 10.458423 4.277052 4.511724 4.671527 3.439440 40 H 13.925416 4.518388 6.127529 4.698696 6.488548 41 H 12.943037 5.762697 6.580690 6.223674 5.501800 42 H 11.942070 4.683698 3.643017 2.539145 6.703808 43 H 6.625249 5.171891 4.617365 5.172920 5.919773 44 H 11.413949 6.866887 4.775142 5.184957 7.118373 45 H 4.588771 6.832743 5.972506 6.974446 6.619807 46 H 4.605526 5.574612 4.396601 5.879917 3.792293 47 H 2.671225 8.955803 7.747511 9.034591 8.115529 48 H 2.672553 8.056063 6.631180 8.241825 6.046515 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946219 4.791467 0.000000 39 H 3.052550 4.605692 2.415216 0.000000 40 H 5.022560 6.229368 5.996733 4.954909 0.000000 41 H 4.444070 6.216190 4.751087 2.506493 4.295010 42 H 6.219098 6.998014 4.581572 5.354611 4.198468 43 H 6.846020 5.664845 6.588527 8.267686 9.343649 44 H 7.141371 8.294924 3.774559 4.628922 6.596032 45 H 7.947496 6.666692 7.464459 9.246996 11.185466 46 H 5.505026 4.936374 4.298997 5.911028 9.446103 47 H 9.679171 8.465161 8.829150 10.685875 13.288421 48 H 7.813032 7.194284 6.398706 7.991237 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138533 0.000000 43 H 10.425421 7.478811 0.000000 44 H 5.536340 4.164860 9.324065 0.000000 45 H 11.601784 9.278635 2.277367 10.372188 0.000000 46 H 8.396526 7.964871 4.766837 7.606831 4.292403 47 H 13.148090 11.227646 4.714405 11.628766 2.464818 48 H 10.444470 10.192801 6.321578 9.266649 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956504934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3482 2675. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000152 -0.000002940 -0.000001661 2 9 -0.000000014 -0.000002290 -0.000001021 3 9 0.000000178 0.000001152 -0.000001362 4 8 0.000000036 0.000001301 0.000000354 5 7 -0.000000183 -0.000001145 0.000002347 6 7 0.000000008 -0.000000221 -0.000000861 7 7 -0.000000110 0.000000119 0.000002917 8 7 -0.000000024 -0.000001079 0.000003916 9 7 -0.000000056 0.000002518 0.000001587 10 6 0.000000103 -0.000000007 -0.000000107 11 6 0.000000072 -0.000000337 -0.000001688 12 6 -0.000000092 -0.000001404 0.000000953 13 6 0.000000048 0.000000362 -0.000000550 14 6 0.000000173 0.000000941 -0.000002805 15 6 0.000000214 -0.000001002 -0.000001459 16 6 -0.000000008 -0.000000813 -0.000000845 17 6 0.000000037 0.000001821 -0.000000507 18 6 -0.000000093 -0.000001053 -0.000000880 19 6 -0.000000063 -0.000000596 -0.000001359 20 6 0.000000123 0.000002090 -0.000000638 21 6 -0.000000390 -0.000001742 0.000002580 22 6 -0.000000000 -0.000002624 -0.000001085 23 6 0.000000158 0.000000921 -0.000001037 24 6 0.000000013 -0.000000282 -0.000000298 25 6 -0.000000530 0.000000083 0.000004380 26 6 0.000000063 -0.000001046 -0.000000435 27 6 0.000000040 0.000001284 0.000000107 28 6 -0.000000188 -0.000000341 0.000000251 29 6 -0.000000004 0.000001872 0.000000725 30 6 -0.000000001 0.000001198 0.000000602 31 6 0.000000181 0.000002026 0.000001048 32 1 0.000000066 -0.000001320 -0.000002182 33 1 -0.000000096 -0.000001283 0.000001365 34 1 -0.000000170 -0.000002406 0.000000541 35 1 0.000000259 0.000001907 -0.000002259 36 1 0.000000253 0.000001411 -0.000003003 37 1 0.000000270 0.000000661 -0.000003876 38 1 -0.000000044 0.000001503 0.000001509 39 1 0.000000164 0.000002725 -0.000000010 40 1 0.000000058 -0.000001525 -0.000001563 41 1 0.000000202 0.000003238 -0.000000533 42 1 -0.000000281 -0.000002875 0.000002217 43 1 -0.000000069 -0.000003502 -0.000001008 44 1 -0.000000256 0.000000938 0.000004996 45 1 -0.000000049 -0.000002222 -0.000000728 46 1 0.000000097 0.000001757 0.000000204 47 1 -0.000000023 -0.000000893 0.000000125 48 1 0.000000082 0.000003120 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000081 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.05D-11 DEPred=-1.61D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.04485263D-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= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00002 0.00002 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 1.05204 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.03430 D49 0.11120 0.00000 0.00000 0.00000 0.00000 0.11120 D50 1.19180 -0.00000 0.00000 0.00000 0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 0.00000 0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 0.00000 0.00000 -0.92687 D53 2.21864 0.00000 0.00000 0.00000 0.00000 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11029 D55 -0.98979 -0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 -0.00000 -0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 -0.00000 -0.00000 -1.05346 D58 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D59 1.03471 0.00000 0.00000 -0.00000 -0.00000 1.03471 D60 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 -0.00000 -0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 0.00000 0.00000 1.86290 D64 -1.27583 -0.00000 0.00000 0.00001 0.00001 -1.27582 D65 -2.26158 -0.00000 0.00000 0.00000 0.00000 -2.26158 D66 0.88288 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95246 -0.00000 0.00000 -0.00004 -0.00004 -2.95250 D90 0.18956 -0.00000 0.00000 -0.00004 -0.00004 0.18953 D91 0.19921 -0.00000 0.00000 -0.00004 -0.00004 0.19917 D92 -2.94195 -0.00000 0.00000 -0.00004 -0.00004 -2.94199 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000027 0.000004 NO Predicted change in Energy=-2.713350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575298 2.611104 2 9 0 -3.549011 -0.892824 1.752686 3 9 0 -6.948410 -0.977034 -1.461317 4 8 0 -0.786728 0.285426 -1.240540 5 7 0 -2.176570 2.001761 0.771950 6 7 0 1.562165 -1.048761 0.241942 7 7 0 -1.970194 2.735658 -0.340511 8 7 0 -3.793229 3.475029 0.761715 9 7 0 8.674540 0.822552 -1.718238 10 6 0 -1.503634 -0.190091 -0.129155 11 6 0 -0.871358 -1.552363 0.278019 12 6 0 -1.367113 0.826946 1.029332 13 6 0 -2.977651 -0.400926 -0.488536 14 6 0 -0.777682 -2.496309 -0.923313 15 6 0 0.491058 -1.368098 0.895001 16 6 0 -3.933643 -0.747347 0.463659 17 6 0 -3.427263 -0.257166 -1.801622 18 6 0 2.658342 -0.942793 1.073574 19 6 0 -5.271763 -0.946247 0.173253 20 6 0 -4.761814 -0.448907 -2.146724 21 6 0 -3.273790 2.445892 1.406128 22 6 0 2.401161 -1.189179 2.394511 23 6 0 -5.660474 -0.789925 -1.148804 24 6 0 3.961477 -0.574991 0.488684 25 6 0 -2.963024 3.608058 -0.300680 26 6 0 5.147289 -0.667886 1.228111 27 6 0 4.015777 -0.122140 -0.835245 28 6 0 6.361362 -0.307407 0.665621 29 6 0 5.226186 0.239261 -1.407631 30 6 0 6.402983 0.149096 -0.656880 31 6 0 7.661386 0.522243 -1.245562 32 1 0 -1.530177 -1.985198 1.038815 33 1 0 -0.318852 1.128051 1.100274 34 1 0 -1.690827 0.404714 1.980773 35 1 0 -0.106673 -2.071763 -1.670565 36 1 0 -1.762969 -2.646169 -1.370753 37 1 0 -0.385889 -3.465413 -0.607133 38 1 0 -1.007184 1.226944 -1.351386 39 1 0 -2.700797 0.003002 -2.562548 40 1 0 -5.980662 -1.210159 0.947701 41 1 0 -5.109346 -0.338290 -3.166636 42 1 0 -3.640985 1.995472 2.317859 43 1 0 3.078619 -1.157060 3.234634 44 1 0 -3.084640 4.365039 -1.061739 45 1 0 5.127618 -1.037396 2.247913 46 1 0 3.095205 -0.057317 -1.403590 47 1 0 7.278733 -0.382178 1.238598 48 1 0 5.267629 0.592312 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429339 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542659 4.240034 6.293558 0.000000 5 N 4.969743 3.350233 6.052367 2.987907 0.000000 6 N 2.561670 5.332053 8.679638 3.081413 4.854352 7 N 5.886820 4.476608 6.310540 2.866057 1.348616 8 N 7.035493 4.485510 5.892190 4.818884 2.187283 9 N 9.349407 12.822053 15.728353 9.488535 11.195453 10 C 3.804285 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347192 2.385509 3.818291 12 C 3.566920 2.870806 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956145 4.172817 6.377736 2.799779 5.006340 15 C 1.746748 4.157363 7.813504 2.987878 4.299690 16 C 5.211775 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610055 2.753478 3.645580 18 C 2.536694 6.244591 9.935619 4.328065 5.669017 19 C 6.519910 2.337805 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605205 21 C 5.809637 3.367918 5.782862 4.225867 1.342880 22 C 1.716806 5.992022 10.115676 5.054769 5.811233 23 C 7.466645 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622739 11.090075 5.126010 6.662996 25 C 7.005426 4.981730 6.184937 4.081604 2.085482 26 C 4.705203 8.715011 12.394940 6.497354 7.808586 27 C 4.970298 8.032271 11.015272 4.836779 6.740861 28 C 6.079881 9.986987 13.495269 7.421596 8.845329 29 C 6.288641 9.395387 12.235319 6.015412 7.915666 30 C 6.759824 10.292415 13.422928 7.214651 8.892843 31 C 8.194244 11.690377 14.688108 8.451434 10.151094 32 H 2.793710 2.403869 6.051801 3.302107 4.047824 33 H 3.273683 3.865683 7.412433 2.531470 2.079011 34 H 3.199759 2.277823 6.434235 3.347908 2.061009 35 H 4.393191 4.995822 6.931925 2.490729 5.181115 36 H 4.824824 4.002503 5.448212 3.092612 5.134734 37 H 3.899060 4.710871 7.070244 3.825006 5.915945 38 H 5.158973 4.537573 6.337805 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922847 40 H 6.935422 2.581013 2.606578 5.831134 4.981810 41 H 8.315987 5.190557 2.588100 4.773248 5.439620 42 H 5.661328 2.944509 5.835839 4.871678 2.129410 43 H 2.453881 6.796431 11.073647 6.086777 6.607569 44 H 7.963904 5.981785 6.605007 4.685682 3.126034 45 H 4.432968 8.691953 12.632992 6.992757 8.047740 46 H 4.894653 7.403091 10.085802 3.900444 6.063364 47 H 6.784592 10.851962 14.493273 8.464247 9.762360 48 H 7.113975 9.871683 12.354619 6.178100 8.226041 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611176 10.902682 12.985803 0.000000 10 C 3.205332 2.970245 4.412369 10.351129 0.000000 11 C 2.485347 4.469580 5.834892 10.037402 1.556069 12 C 3.566361 2.425563 3.601388 10.410762 1.547609 13 C 4.643621 3.297733 4.153471 11.780604 1.531774 14 C 2.987993 5.397705 6.898530 10.049441 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078376 4.235211 12.891530 2.562597 17 C 5.449510 3.635229 4.542456 12.150159 2.549900 18 C 1.380016 6.078978 7.825418 6.863330 4.397176 19 C 6.835042 4.971995 4.698939 14.184702 3.855128 20 C 6.786623 4.604020 4.979402 13.503178 3.841003 21 C 6.079012 2.198654 1.320684 12.456304 3.526890 22 C 2.314559 6.480234 7.924097 7.766405 4.755470 23 C 7.359869 5.167324 5.032546 14.436653 4.321898 24 C 2.458056 6.843441 8.752866 5.388562 5.513376 25 C 6.515960 1.322263 1.354851 12.049955 4.072490 26 C 3.737742 8.043834 9.864793 4.831550 6.804796 27 C 2.835344 6.651588 8.744740 4.834893 5.564808 28 C 4.874567 8.926778 10.836594 3.508616 7.905921 29 C 4.219614 7.691464 9.824769 3.511104 6.863623 30 C 5.067175 8.769292 10.818363 2.596150 7.931466 31 C 6.471570 9.923994 11.998179 1.157623 9.260204 32 H 3.327837 4.937878 5.917116 10.937141 2.141790 33 H 3.002244 2.717939 4.206450 9.429658 2.157013 34 H 3.964604 3.301471 3.915741 11.013542 2.200143 35 H 2.736647 5.324758 7.090386 9.246028 2.805020 36 H 4.026041 5.483466 6.792528 11.004288 2.764261 37 H 3.218081 6.405809 7.851971 10.085265 3.493645 38 H 3.784056 2.055596 4.157058 9.697107 1.936053 39 H 5.210011 3.597032 4.929413 11.436031 2.718803 40 H 7.577492 5.771726 5.174016 15.033765 4.716347 41 H 7.525439 5.224023 5.630765 13.908304 4.716928 42 H 6.375700 3.225888 2.152638 13.012993 3.915716 43 H 3.356719 7.309269 8.648344 7.730727 5.766033 44 H 7.252696 2.101676 2.149233 12.298720 4.911059 45 H 4.091028 8.444810 10.107041 5.636525 7.095202 46 H 2.457834 5.881251 8.038441 5.657045 4.774006 47 H 5.840959 9.887220 11.734300 3.484613 8.890310 48 H 4.855243 7.832893 10.030395 3.488476 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069124 0.000000 15 C 1.506916 2.879073 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865573 4.488805 17 C 3.540493 3.665216 1.395353 3.578472 4.884586 18 C 3.669232 4.397524 5.873518 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878720 5.823142 20 C 4.715150 4.820697 2.436212 4.643479 6.139191 21 C 4.798995 2.529502 3.432466 6.006847 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054974 5.078533 2.790128 5.177282 6.507900 24 C 4.935173 5.536389 7.009761 5.305170 3.583005 25 C 5.598206 3.471375 4.013410 6.513578 6.174339 26 C 6.157036 6.686664 8.308598 6.563311 4.720355 27 C 5.212388 5.775199 7.007565 5.349925 4.119443 28 C 7.349312 7.819742 9.410525 7.634262 5.969769 29 C 6.575057 7.053776 8.279946 6.615462 5.505193 30 C 7.528947 7.979799 9.398253 7.657096 6.297704 31 C 8.912520 9.315674 10.705813 8.968465 7.718096 32 H 1.095536 2.816884 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632271 34 H 2.720487 1.090097 2.898700 4.205174 3.013700 35 H 2.156734 4.157002 3.525819 1.090357 2.726638 36 H 2.170214 4.240240 2.700902 1.092451 3.442055 37 H 2.163085 4.697358 4.015268 1.092078 2.724733 38 H 3.224587 2.440771 2.697631 3.754801 3.745026 39 H 3.719521 3.919081 2.131040 3.554155 4.901275 40 H 5.164355 5.043936 3.425742 5.676784 6.473861 41 H 5.594655 5.741796 3.423487 5.334122 6.994420 42 H 4.941550 2.862909 3.749479 6.235367 5.514699 43 H 4.949762 5.344546 7.149275 5.826935 3.494838 44 H 6.458267 4.454276 4.801503 7.240118 7.034437 45 H 6.335092 6.866021 8.578382 6.859860 4.841222 46 H 4.560328 5.158809 6.151013 4.602022 3.712580 47 H 8.289513 8.732493 10.400805 8.605186 6.867505 48 H 7.044915 7.487020 8.529249 6.954237 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765457 0.000000 19 C 1.383641 2.788753 7.981049 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394176 4.197587 6.839881 4.125346 4.818385 22 C 6.637255 7.242009 1.368108 7.991669 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742092 1.474970 9.246083 9.113565 25 C 4.527237 4.172325 7.361968 5.128019 4.806504 26 C 9.113399 9.103346 2.508848 10.476014 10.470329 27 C 8.079067 7.506728 2.481873 9.378413 8.881040 28 C 10.306380 10.094898 3.779219 11.661052 11.474072 29 C 9.400936 8.676626 3.761310 10.682301 10.038923 30 C 10.435759 9.905010 4.267205 11.755365 11.279625 31 C 11.788893 11.129906 5.705714 13.093351 12.493643 32 H 2.764006 3.827938 4.316423 3.978452 4.790754 33 H 4.121785 4.472365 3.626677 5.449166 5.724483 34 H 2.942635 4.214238 4.642634 4.232650 5.214965 35 H 4.577630 3.786325 4.055882 5.598625 4.952850 36 H 3.417955 2.943273 5.331436 4.193486 3.797784 37 H 4.595764 4.579259 4.296013 5.552204 5.533387 38 H 3.969431 2.874383 4.901455 5.023338 4.187874 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644056 1.082569 3.411827 41 H 3.837792 2.167775 8.870275 3.398654 1.083160 42 H 3.323667 4.700019 7.061385 3.989045 5.211885 43 H 7.551025 8.276483 2.211950 8.896368 9.535873 44 H 5.402234 4.693569 8.106447 5.875242 5.211926 45 H 9.239813 9.497025 2.735936 10.604700 10.837897 46 H 7.305304 6.537656 2.666694 8.560536 7.901793 47 H 11.245055 11.130000 4.657203 12.608254 12.507582 48 H 9.738725 8.759001 4.631821 10.965087 10.087380 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763869 8.815013 0.000000 24 C 7.894082 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228557 8.128328 0.000000 26 C 8.980083 3.028771 11.066723 1.400548 9.295057 27 C 8.047133 3.765220 9.704334 1.400289 7.931192 28 C 10.048142 4.410189 12.167559 2.421230 10.159172 29 C 9.221500 4.947472 10.938262 2.420435 8.923973 30 C 10.157324 5.207355 12.109944 2.792413 9.990665 31 C 11.415339 6.621862 13.386676 4.230940 11.103745 32 H 4.775946 4.234027 4.824283 5.696454 5.927209 33 H 3.249910 3.800404 6.104909 4.647107 3.886484 34 H 2.646204 4.410900 5.194181 5.927453 4.133392 35 H 6.317110 4.857266 5.723639 4.842781 6.503514 36 H 5.993558 5.800001 4.322667 6.365262 6.457596 37 H 6.880169 4.686017 5.939099 5.334317 7.534556 38 H 3.771900 5.611257 5.075619 5.596464 3.255611 39 H 4.695362 7.212746 3.374477 7.350509 4.263946 40 H 4.572091 8.505802 2.162048 9.972977 5.820637 41 H 5.659603 9.383927 2.139944 9.782495 5.328608 42 H 1.081186 6.830476 4.884110 8.231075 3.149098 43 H 7.528465 1.079716 9.783714 2.942530 8.467954 44 H 3.131976 8.537506 5.763346 8.743882 1.080287 45 H 9.133760 2.734611 11.312907 2.160692 9.671301 46 H 7.397613 4.023478 8.789968 2.144554 7.166137 47 H 10.926198 5.077212 13.163928 3.406425 11.098871 48 H 9.545816 5.889419 11.089658 3.405707 9.021129 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808796 6.143346 8.076549 7.522084 8.388422 33 H 5.755035 4.908994 6.846511 6.150364 7.016339 34 H 6.962529 6.385364 8.189902 7.704137 8.516591 35 H 6.162574 4.636096 7.099731 5.818019 6.952366 36 H 7.643256 6.328618 8.696055 7.561438 8.660594 37 H 6.466091 5.532104 7.557664 6.772059 7.691290 38 H 6.936983 5.226525 7.792176 6.311384 7.520284 39 H 8.741376 6.936253 9.624975 8.014156 9.302243 40 H 11.144684 10.212320 12.378210 11.543043 12.560929 41 H 11.163378 9.420721 12.093977 10.500042 11.792801 42 H 9.247421 8.547067 10.396157 9.777027 10.636704 43 H 2.923153 4.302701 4.254191 5.302111 5.282170 44 H 9.916572 8.402499 10.679067 9.285015 10.390047 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339913 3.341168 0.000000 34 H 9.893783 2.573863 1.783483 0.000000 35 H 8.200746 3.061796 4.238087 4.687724 0.000000 36 H 9.943489 2.509400 4.736685 4.532749 1.778523 37 H 9.003756 2.491902 4.900984 4.835081 1.775137 38 H 8.697810 4.037875 2.548376 3.499531 3.434277 39 H 10.458437 4.277044 4.511726 4.671529 3.439442 40 H 13.925412 4.518385 6.127528 4.698695 6.488561 41 H 12.943053 5.762688 6.580693 6.223676 5.501808 42 H 11.942025 4.683716 3.643007 2.539144 6.703826 43 H 6.625252 5.171889 4.617361 5.172902 5.919775 44 H 11.413936 6.866891 4.775142 5.184956 7.118383 45 H 4.588770 6.832751 5.972459 6.974399 6.619833 46 H 4.605526 5.574605 4.396614 5.879923 3.792267 47 H 2.671226 8.955807 7.747465 9.034546 8.115549 48 H 2.672554 8.056058 6.631179 8.241820 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791465 0.000000 39 H 3.052541 4.605687 2.415217 0.000000 40 H 5.022577 6.229379 5.996729 4.954909 0.000000 41 H 4.444068 6.216189 4.751087 2.506494 4.295010 42 H 6.219134 6.998035 4.581584 5.354649 4.198511 43 H 6.846020 5.664845 6.588538 8.267691 9.343631 44 H 7.141382 8.294933 3.774568 4.628945 6.596031 45 H 7.947520 6.666732 7.464448 9.247002 11.185450 46 H 5.505005 4.936342 4.299028 5.911046 9.446109 47 H 9.679191 8.465192 8.829139 10.685883 13.288405 48 H 7.813018 7.194263 6.398726 7.991255 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138584 0.000000 43 H 10.425421 7.478770 0.000000 44 H 5.536364 4.164859 9.324063 0.000000 45 H 11.601790 9.278555 2.277353 10.372140 0.000000 46 H 8.396543 7.964884 4.766846 7.606877 4.292404 47 H 13.148099 11.227567 4.714399 11.628719 2.464816 48 H 10.444490 10.192798 6.321587 9.266682 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890450 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953547476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000055 -0.000002954 -0.000001706 2 9 -0.000000076 -0.000002269 -0.000001197 3 9 0.000000079 0.000001159 -0.000001381 4 8 0.000000060 0.000001489 0.000000408 5 7 -0.000000058 -0.000000708 0.000002308 6 7 0.000000068 -0.000000219 -0.000001213 7 7 -0.000000257 0.000000272 0.000003586 8 7 -0.000000776 -0.000001138 0.000003900 9 7 0.000000063 0.000002657 0.000001491 10 6 -0.000000178 0.000000026 -0.000000147 11 6 0.000000095 -0.000000498 -0.000001667 12 6 -0.000000330 -0.000001158 0.000001070 13 6 -0.000000001 0.000000287 -0.000000629 14 6 0.000000243 0.000001007 -0.000002770 15 6 -0.000000109 -0.000001045 -0.000001269 16 6 0.000000065 -0.000000828 -0.000001023 17 6 0.000000272 0.000001776 -0.000000098 18 6 0.000000015 -0.000001119 -0.000000782 19 6 0.000000242 -0.000000603 -0.000001030 20 6 0.000000152 0.000002119 -0.000000660 21 6 0.000000010 -0.000002394 0.000002841 22 6 -0.000000116 -0.000002529 -0.000001008 23 6 0.000000059 0.000000882 -0.000001220 24 6 0.000000010 -0.000000257 -0.000000351 25 6 0.000000142 0.000000114 0.000003675 26 6 0.000000022 -0.000001151 -0.000000281 27 6 0.000000068 0.000001275 0.000000197 28 6 0.000000145 -0.000000282 -0.000000086 29 6 0.000000195 0.000002039 0.000000719 30 6 0.000000027 0.000001237 0.000000652 31 6 -0.000000223 0.000001701 0.000001296 32 1 0.000000132 -0.000001304 -0.000002286 33 1 -0.000000233 -0.000001364 0.000001363 34 1 -0.000000055 -0.000002361 0.000000435 35 1 0.000000201 0.000001859 -0.000002238 36 1 0.000000274 0.000001453 -0.000002991 37 1 0.000000253 0.000000641 -0.000003853 38 1 0.000000008 0.000001352 0.000001435 39 1 0.000000073 0.000002718 -0.000000010 40 1 -0.000000033 -0.000001537 -0.000001607 41 1 0.000000158 0.000003249 -0.000000560 42 1 -0.000000278 -0.000002898 0.000002218 43 1 -0.000000105 -0.000003500 -0.000001040 44 1 -0.000000286 0.000001055 0.000004903 45 1 -0.000000080 -0.000002282 -0.000000839 46 1 0.000000039 0.000001840 0.000000248 47 1 -0.000000098 -0.000000961 0.000000033 48 1 0.000000064 0.000003151 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000112 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.64D-11 DEPred=-2.71D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.18207704D-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= 2.99135045D-03 Quartic linear search produced a step of -0.61058. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63249 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 -0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 -0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.582112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742426 -1.575283 2.611113 2 9 0 -3.549015 -0.892826 1.752686 3 9 0 -6.948403 -0.977037 -1.461328 4 8 0 -0.786724 0.285430 -1.240530 5 7 0 -2.176577 2.001764 0.771953 6 7 0 1.562167 -1.048759 0.241946 7 7 0 -1.970192 2.735664 -0.340505 8 7 0 -3.793254 3.475012 0.761694 9 7 0 8.674541 0.822541 -1.718250 10 6 0 -1.503634 -0.190087 -0.129147 11 6 0 -0.871356 -1.552358 0.278029 12 6 0 -1.367118 0.826951 1.029339 13 6 0 -2.977648 -0.400925 -0.488534 14 6 0 -0.777681 -2.496307 -0.923301 15 6 0 0.491060 -1.368091 0.895009 16 6 0 -3.933643 -0.747349 0.463658 17 6 0 -3.427256 -0.257163 -1.801620 18 6 0 2.658345 -0.942789 1.073576 19 6 0 -5.271762 -0.946250 0.173248 20 6 0 -4.761806 -0.448905 -2.146727 21 6 0 -3.273813 2.445881 1.406115 22 6 0 2.401167 -1.189167 2.394514 23 6 0 -5.660469 -0.789927 -1.148811 24 6 0 3.961480 -0.574991 0.488682 25 6 0 -2.963034 3.608052 -0.300689 26 6 0 5.147297 -0.667913 1.228100 27 6 0 4.015776 -0.122118 -0.835239 28 6 0 6.361369 -0.307436 0.665607 29 6 0 5.226184 0.239280 -1.407627 30 6 0 6.402986 0.149089 -0.656886 31 6 0 7.661388 0.522233 -1.245571 32 1 0 -1.530174 -1.985192 1.038827 33 1 0 -0.318858 1.128058 1.100285 34 1 0 -1.690834 0.404719 1.980780 35 1 0 -0.106672 -2.071762 -1.670554 36 1 0 -1.762968 -2.646167 -1.370740 37 1 0 -0.385887 -3.465410 -0.607119 38 1 0 -1.007180 1.226948 -1.351377 39 1 0 -2.700789 0.003008 -2.562544 40 1 0 -5.980663 -1.210165 0.947692 41 1 0 -5.109335 -0.338287 -3.166640 42 1 0 -3.641015 1.995456 2.317840 43 1 0 3.078625 -1.157043 3.234636 44 1 0 -3.084647 4.365032 -1.061749 45 1 0 5.127629 -1.037442 2.247894 46 1 0 3.095200 -0.057277 -1.403576 47 1 0 7.278744 -0.382227 1.238575 48 1 0 5.267624 0.592348 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969743 3.350236 6.052365 2.987906 0.000000 6 N 2.561670 5.332057 8.679636 3.081409 4.854359 7 N 5.886816 4.476614 6.310544 2.866058 1.348616 8 N 7.035497 4.485502 5.892158 4.818875 2.187283 9 N 9.349406 12.822059 15.728346 9.488532 11.195465 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566919 2.870808 6.372483 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956146 4.172810 6.377732 2.799782 5.006340 15 C 1.746747 4.157366 7.813505 2.987874 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277187 17 C 6.212560 3.612753 3.610055 2.753478 3.645577 18 C 2.536693 6.244598 9.935619 4.328061 5.669024 19 C 6.519917 2.337805 2.341775 4.861211 4.316180 20 C 7.362224 4.107718 2.351574 4.142671 4.605202 21 C 5.809643 3.367910 5.782837 4.225860 1.342880 22 C 1.716806 5.992030 10.115680 5.054763 5.811237 23 C 7.466650 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622746 11.090074 5.126006 6.663006 25 C 7.005425 4.981729 6.184924 4.081598 2.085482 26 C 4.705203 8.715023 12.394940 6.497353 7.808609 27 C 4.970297 8.032273 11.015266 4.836771 6.740859 28 C 6.079881 9.986998 13.495268 7.421595 8.845351 29 C 6.288640 9.395390 12.235313 6.015406 7.915667 30 C 6.759823 10.292422 13.422923 7.214648 8.892855 31 C 8.194243 11.690384 14.688102 8.451431 10.151106 32 H 2.793711 2.403867 6.051806 3.302107 4.047823 33 H 3.273679 3.865685 7.412433 2.531469 2.079010 34 H 3.199763 2.277825 6.434235 3.347908 2.061010 35 H 4.393191 4.995817 6.931918 2.490732 5.181116 36 H 4.824825 4.002493 5.448205 3.092615 5.134732 37 H 3.899062 4.710864 7.070240 3.825008 5.915945 38 H 5.158967 4.537574 6.337805 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922843 40 H 6.935431 2.581013 2.606578 5.831134 4.981812 41 H 8.315990 5.190557 2.588100 4.773247 5.439616 42 H 5.661337 2.944493 5.835807 4.871670 2.129410 43 H 2.453881 6.796441 11.073653 6.086770 6.607573 44 H 7.963902 5.981785 6.604996 4.685676 3.126034 45 H 4.432968 8.691967 12.632994 6.992758 8.047769 46 H 4.894651 7.403089 10.085795 3.900431 6.063349 47 H 6.784592 10.851976 14.493274 8.464248 9.762389 48 H 7.113973 9.871683 12.354611 6.178092 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902687 12.985824 0.000000 10 C 3.205333 2.970247 4.412359 10.351131 0.000000 11 C 2.485347 4.469582 5.834884 10.037402 1.556069 12 C 3.566369 2.425563 3.601387 10.410773 1.547609 13 C 4.643620 3.297737 4.153452 11.780602 1.531774 14 C 2.987990 5.397708 6.898517 10.049438 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508533 4.078381 4.235194 12.891532 2.562597 17 C 5.449507 3.635231 4.542429 12.150153 2.549900 18 C 1.380016 6.078980 7.825430 6.863330 4.397177 19 C 6.835043 4.972001 4.698916 14.184701 3.855128 20 C 6.786621 4.604022 4.979370 13.503170 3.841003 21 C 6.079021 2.198654 1.320684 12.456325 3.526881 22 C 2.314560 6.480232 7.924109 7.766403 4.755470 23 C 7.359868 5.167329 5.032516 14.436648 4.321898 24 C 2.458056 6.843444 8.752883 5.388561 5.513378 25 C 6.515964 1.322263 1.354851 12.049967 4.072485 26 C 3.737740 8.043849 9.864826 4.831550 6.804801 27 C 2.835346 6.651579 8.744740 4.834892 5.564806 28 C 4.874565 8.926793 10.836628 3.508616 7.905926 29 C 4.219615 7.691457 9.824773 3.511104 6.863622 30 C 5.067175 8.769297 10.818384 2.596150 7.931468 31 C 6.471570 9.923999 11.998201 1.157623 9.260206 32 H 3.327837 4.937879 5.917107 10.937141 2.141790 33 H 3.002254 2.717936 4.206455 9.429671 2.157013 34 H 3.964614 3.301471 3.915742 11.013556 2.200144 35 H 2.736643 5.324761 7.090375 9.246025 2.805020 36 H 4.026039 5.483469 6.792508 11.004285 2.764260 37 H 3.218079 6.405812 7.851958 10.085262 3.493645 38 H 3.784054 2.055597 4.157051 9.697106 1.936053 39 H 5.210007 3.597032 4.929387 11.436022 2.718803 40 H 7.577494 5.771732 5.173996 15.033767 4.716347 41 H 7.525435 5.224024 5.630730 13.908293 4.716928 42 H 6.375710 3.225888 2.152638 13.013019 3.915705 43 H 3.356719 7.309265 8.648358 7.730725 5.766033 44 H 7.252698 2.101676 2.149233 12.298729 4.911055 45 H 4.091024 8.444833 10.107085 5.636526 7.095208 46 H 2.457838 5.881228 8.038423 5.657044 4.774000 47 H 5.840957 9.887242 11.734344 3.484613 8.890317 48 H 4.855246 7.832878 10.030388 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865567 4.488807 17 C 3.540494 3.665215 1.395353 3.578472 4.884585 18 C 3.669232 4.397533 5.873519 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878714 5.823144 20 C 4.715152 4.820696 2.436212 4.643477 6.139191 21 C 4.798988 2.529501 3.432449 6.006835 5.383482 22 C 3.914182 4.486469 6.153450 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177277 6.507901 24 C 4.935173 5.536399 7.009761 5.305167 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174339 26 C 6.157034 6.686683 8.308601 6.563301 4.720354 27 C 5.212390 5.775200 7.007561 5.349930 4.119445 28 C 7.349310 7.819760 9.410527 7.634253 5.969769 29 C 6.575059 7.053779 8.279943 6.615467 5.505194 30 C 7.528947 7.979810 9.398253 7.657093 6.297704 31 C 8.912520 9.315685 10.705812 8.968463 7.718096 32 H 1.095536 2.816882 2.633992 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898700 4.205174 3.013705 35 H 2.156734 4.157005 3.525815 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724733 38 H 3.224587 2.440771 2.697631 3.754803 3.745023 39 H 3.719522 3.919080 2.131040 3.554157 4.901274 40 H 5.164355 5.043937 3.425743 5.676777 6.473864 41 H 5.594657 5.741795 3.423487 5.334121 6.994420 42 H 4.941541 2.862908 3.749457 6.235352 5.514703 43 H 4.949763 5.344549 7.149277 5.826935 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034435 45 H 6.335087 6.866045 8.578386 6.859844 4.841218 46 H 4.560332 5.158800 6.151006 4.602036 3.712582 47 H 8.289510 8.732515 10.400809 8.605174 6.867504 48 H 7.044919 7.487018 8.529244 6.954247 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394159 4.197565 6.839895 4.125326 4.818360 22 C 6.637260 7.242009 1.368108 7.991675 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527231 4.172311 7.361974 5.128012 4.806489 26 C 9.113405 9.103345 2.508848 10.476019 10.470327 27 C 8.079066 7.506721 2.481873 9.378411 8.881032 28 C 10.306385 10.094896 3.779219 11.661056 11.474069 29 C 9.400935 8.676618 3.761310 10.682298 10.038915 30 C 10.435762 9.905005 4.267204 11.755365 11.279619 31 C 11.788895 11.129900 5.705714 13.093351 12.493636 32 H 2.764007 3.827942 4.316423 3.978455 4.790759 33 H 4.121786 4.472363 3.626687 5.449166 5.724482 34 H 2.942637 4.214238 4.642646 4.232651 5.214965 35 H 4.577624 3.786321 4.055879 5.598619 4.952846 36 H 3.417946 2.943273 5.331434 4.193477 3.797782 37 H 4.595758 4.579259 4.296010 5.552198 5.533386 38 H 3.969432 2.874382 4.901452 5.023339 4.187874 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323643 4.699993 7.061403 3.989016 5.211855 43 H 7.551032 8.276482 2.211949 8.896375 9.535874 44 H 5.402231 4.693556 8.106450 5.875237 5.211912 45 H 9.239822 9.497024 2.735936 10.604706 10.837896 46 H 7.305299 6.537647 2.666694 8.560531 7.901784 47 H 11.245062 11.129998 4.657203 12.608260 12.507580 48 H 9.738722 8.758992 4.631821 10.965082 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811453 0.000000 23 C 4.763845 8.815016 0.000000 24 C 7.894100 2.538501 9.762657 0.000000 25 C 2.088158 7.684535 5.228545 8.128336 0.000000 26 C 8.980116 3.028772 11.066724 1.400548 9.295081 27 C 8.047135 3.765218 9.704329 1.400289 7.931185 28 C 10.048175 4.410189 12.167559 2.421230 10.159196 29 C 9.221506 4.947470 10.938256 2.420434 8.923969 30 C 10.157345 5.207353 12.109941 2.792413 9.990677 31 C 11.415361 6.621860 13.386672 4.230940 11.103757 32 H 4.775938 4.234027 4.824287 5.696454 5.927205 33 H 3.249915 3.800407 6.104908 4.647120 3.886485 34 H 2.646205 4.410909 5.194181 5.927466 4.133392 35 H 6.317101 4.857264 5.723633 4.842777 6.503508 36 H 5.993540 5.800001 4.322660 6.365259 6.457586 37 H 6.880159 4.686017 5.939095 5.334314 7.534550 38 H 3.771894 5.611251 5.075620 5.596462 3.255606 39 H 4.695343 7.212743 3.374477 7.350503 4.263931 40 H 4.572074 8.505810 2.162048 9.972981 5.820632 41 H 5.659578 9.383926 2.139944 9.782490 5.328590 42 H 1.081186 6.830495 4.884078 8.231097 3.149098 43 H 7.528480 1.079716 9.783718 2.942529 8.467957 44 H 3.131976 8.537507 5.763335 8.743887 1.080287 45 H 9.133802 2.734614 11.312909 2.160692 9.671334 46 H 7.397600 4.023475 8.789961 2.144554 7.166114 47 H 10.926239 5.077214 13.163930 3.406425 11.098904 48 H 9.545812 5.889416 11.089651 3.405707 9.021115 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755058 4.908996 6.846533 6.150369 7.016353 34 H 6.962550 6.385368 8.189922 7.704143 8.516605 35 H 6.162563 4.636102 7.099722 5.818023 6.952363 36 H 7.643247 6.328623 8.696046 7.561442 8.660592 37 H 6.466077 5.532113 7.557652 6.772066 7.691286 38 H 6.936986 5.226515 7.792180 6.311376 7.520282 39 H 8.741371 6.936244 9.624969 8.014147 9.302235 40 H 11.144692 10.212320 12.378216 11.543042 12.560931 41 H 11.163373 9.420712 12.093970 10.500031 11.792792 42 H 9.247459 8.547074 10.396195 9.777038 10.636730 43 H 2.923155 4.302697 4.254192 5.302106 5.282168 44 H 9.916594 8.402489 10.679088 9.285007 10.390056 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339927 3.341166 0.000000 34 H 9.893797 2.573862 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687726 0.000000 36 H 9.943486 2.509400 4.736686 4.532747 1.778523 37 H 9.003752 2.491902 4.900987 4.835081 1.775137 38 H 8.697809 4.037876 2.548375 3.499531 3.434280 39 H 10.458428 4.277049 4.511724 4.671529 3.439441 40 H 13.925414 4.518387 6.127529 4.698697 6.488554 41 H 12.943043 5.762693 6.580691 6.223676 5.501804 42 H 11.942051 4.683704 3.643014 2.539145 6.703815 43 H 6.625249 5.171890 4.617362 5.172910 5.919774 44 H 11.413946 6.866887 4.775142 5.184956 7.118377 45 H 4.588771 6.832746 5.972488 6.974426 6.619816 46 H 4.605526 5.574610 4.396604 5.879918 3.792283 47 H 2.671226 8.955804 7.747492 9.034571 8.115536 48 H 2.672553 8.056061 6.631177 8.241821 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791466 0.000000 39 H 3.052545 4.605690 2.415216 0.000000 40 H 5.022567 6.229372 5.996731 4.954909 0.000000 41 H 4.444068 6.216189 4.751086 2.506493 4.295010 42 H 6.219111 6.998021 4.581577 5.354627 4.198484 43 H 6.846021 5.664847 6.588530 8.267687 9.343642 44 H 7.141374 8.294927 3.774563 4.628929 6.596028 45 H 7.947505 6.666708 7.464455 9.246998 11.185459 46 H 5.505018 4.936363 4.299009 5.911034 9.446105 47 H 9.679178 8.465174 8.829146 10.685878 13.288414 48 H 7.813027 7.194278 6.398713 7.991243 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138554 0.000000 43 H 10.425421 7.478792 0.000000 44 H 5.536347 4.164859 9.324063 0.000000 45 H 11.601786 9.278603 2.277362 10.372171 0.000000 46 H 8.396532 7.964875 4.766841 7.606850 4.292403 47 H 13.148093 11.227614 4.714402 11.628750 2.464818 48 H 10.444478 10.192799 6.321581 9.266663 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956951456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000000 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000062 -0.000002951 -0.000001601 2 9 -0.000000021 -0.000002291 -0.000001044 3 9 0.000000188 0.000001175 -0.000001357 4 8 0.000000056 0.000001301 0.000000406 5 7 -0.000000154 -0.000001120 0.000002434 6 7 0.000000070 -0.000000220 -0.000000989 7 7 -0.000000069 0.000000353 0.000002997 8 7 -0.000000201 -0.000001309 0.000003849 9 7 0.000000034 0.000002570 0.000001532 10 6 0.000000055 0.000000016 -0.000000205 11 6 0.000000101 -0.000000435 -0.000001713 12 6 -0.000000123 -0.000001375 0.000000953 13 6 0.000000147 0.000000357 -0.000000462 14 6 0.000000221 0.000000993 -0.000002770 15 6 0.000000079 -0.000000986 -0.000001447 16 6 -0.000000069 -0.000000860 -0.000000894 17 6 0.000000023 0.000001804 -0.000000480 18 6 -0.000000022 -0.000001063 -0.000000868 19 6 -0.000000001 -0.000000594 -0.000001297 20 6 0.000000110 0.000002099 -0.000000609 21 6 -0.000000471 -0.000001698 0.000002725 22 6 -0.000000049 -0.000002568 -0.000001096 23 6 0.000000120 0.000000894 -0.000001104 24 6 0.000000028 -0.000000301 -0.000000298 25 6 -0.000000367 0.000000149 0.000004197 26 6 -0.000000067 -0.000001083 -0.000000357 27 6 0.000000024 0.000001218 0.000000236 28 6 -0.000000022 -0.000000363 0.000000161 29 6 0.000000017 0.000001983 0.000000652 30 6 0.000000000 0.000001183 0.000000644 31 6 0.000000073 0.000001952 0.000001116 32 1 0.000000052 -0.000001325 -0.000002216 33 1 -0.000000110 -0.000001286 0.000001386 34 1 -0.000000156 -0.000002416 0.000000541 35 1 0.000000226 0.000001886 -0.000002251 36 1 0.000000241 0.000001427 -0.000003004 37 1 0.000000266 0.000000652 -0.000003860 38 1 -0.000000036 0.000001490 0.000001492 39 1 0.000000149 0.000002732 -0.000000018 40 1 0.000000039 -0.000001528 -0.000001585 41 1 0.000000200 0.000003250 -0.000000518 42 1 -0.000000253 -0.000002951 0.000002201 43 1 -0.000000100 -0.000003502 -0.000001029 44 1 -0.000000235 0.000000949 0.000004964 45 1 -0.000000055 -0.000002241 -0.000000807 46 1 0.000000071 0.000001815 0.000000228 47 1 -0.000000031 -0.000000930 0.000000081 48 1 0.000000085 0.000003148 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.18D-11 DEPred=-4.58D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.44912693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 -0.00000 0.00000 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2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 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0.00000 0.00000 3.13371 D84 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D87 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13802 D88 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 0.00000 0.00000 0.00002 0.00002 -2.95246 D90 0.18955 0.00000 0.00000 0.00002 0.00002 0.18957 D91 0.19920 0.00000 0.00000 0.00002 0.00002 0.19921 D92 -2.94196 0.00000 0.00000 0.00002 0.00002 -2.94195 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.513025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575270 2.611119 2 9 0 -3.549017 -0.892832 1.752685 3 9 0 -6.948400 -0.977033 -1.461333 4 8 0 -0.786720 0.285432 -1.240523 5 7 0 -2.176580 2.001765 0.771955 6 7 0 1.562169 -1.048760 0.241949 7 7 0 -1.970189 2.735667 -0.340500 8 7 0 -3.793270 3.474999 0.761678 9 7 0 8.674542 0.822535 -1.718257 10 6 0 -1.503632 -0.190086 -0.129142 11 6 0 -0.871355 -1.552356 0.278036 12 6 0 -1.367121 0.826953 1.029345 13 6 0 -2.977646 -0.400924 -0.488532 14 6 0 -0.777681 -2.496307 -0.923292 15 6 0 0.491062 -1.368087 0.895014 16 6 0 -3.933643 -0.747352 0.463658 17 6 0 -3.427252 -0.257158 -1.801619 18 6 0 2.658347 -0.942786 1.073577 19 6 0 -5.271761 -0.946252 0.173244 20 6 0 -4.761802 -0.448899 -2.146728 21 6 0 -3.273828 2.445872 1.406104 22 6 0 2.401170 -1.189156 2.394517 23 6 0 -5.660466 -0.789924 -1.148814 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963039 3.608047 -0.300695 26 6 0 5.147302 -0.667929 1.228093 27 6 0 4.015775 -0.122105 -0.835236 28 6 0 6.361374 -0.307454 0.665598 29 6 0 5.226182 0.239291 -1.407626 30 6 0 6.402987 0.149085 -0.656890 31 6 0 7.661389 0.522227 -1.245577 32 1 0 -1.530172 -1.985188 1.038835 33 1 0 -0.318861 1.128062 1.100293 34 1 0 -1.690840 0.404721 1.980785 35 1 0 -0.106672 -2.071764 -1.670547 36 1 0 -1.762968 -2.646168 -1.370730 37 1 0 -0.385887 -3.465410 -0.607109 38 1 0 -1.007175 1.226950 -1.351370 39 1 0 -2.700784 0.003015 -2.562541 40 1 0 -5.980663 -1.210170 0.947687 41 1 0 -5.109329 -0.338277 -3.166641 42 1 0 -3.641038 1.995443 2.317824 43 1 0 3.078629 -1.157026 3.234638 44 1 0 -3.084649 4.365027 -1.061756 45 1 0 5.127635 -1.037470 2.247883 46 1 0 3.095196 -0.057252 -1.403568 47 1 0 7.278750 -0.382258 1.238561 48 1 0 5.267620 0.592370 -2.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429349 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542649 4.240034 6.293558 0.000000 5 N 4.969740 3.350240 6.052361 2.987906 0.000000 6 N 2.561670 5.332059 8.679636 3.081407 4.854364 7 N 5.886810 4.476621 6.310546 2.866059 1.348617 8 N 7.035497 4.485499 5.892131 4.818868 2.187283 9 N 9.349405 12.822063 15.728342 9.488529 11.195472 10 C 3.804281 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127209 6.347195 2.385509 3.818291 12 C 3.566916 2.870810 6.372481 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829037 14 C 3.956148 4.172804 6.377731 2.799784 5.006340 15 C 1.746748 4.157367 7.813507 2.987871 4.299694 16 C 5.211783 1.353031 3.584286 3.724782 3.277188 17 C 6.212561 3.612753 3.610054 2.753478 3.645572 18 C 2.536693 6.244602 9.935620 4.328056 5.669028 19 C 6.519921 2.337805 2.341775 4.861211 4.316179 20 C 7.362226 4.107718 2.351574 4.142671 4.605196 21 C 5.809644 3.367906 5.782815 4.225854 1.342881 22 C 1.716806 5.992034 10.115683 5.054758 5.811238 23 C 7.466654 3.589917 1.338451 4.991813 4.860076 24 C 3.983416 7.622750 11.090073 5.126003 6.663012 25 C 7.005421 4.981732 6.184912 4.081594 2.085482 26 C 4.705203 8.715029 12.394941 6.497352 7.808622 27 C 4.970296 8.032274 11.015263 4.836766 6.740857 28 C 6.079880 9.987004 13.495267 7.421594 8.845364 29 C 6.288639 9.395391 12.235308 6.015401 7.915667 30 C 6.759823 10.292426 13.422921 7.214645 8.892862 31 C 8.194242 11.690387 14.688099 8.451428 10.151114 32 H 2.793712 2.403863 6.051810 3.302107 4.047822 33 H 3.273673 3.865686 7.412431 2.531469 2.079010 34 H 3.199763 2.277827 6.434234 3.347908 2.061010 35 H 4.393193 4.995811 6.931915 2.490734 5.181117 36 H 4.824827 4.002484 5.448204 3.092619 5.134730 37 H 3.899066 4.710857 7.070240 3.825009 5.915944 38 H 5.158961 4.537576 6.337806 0.973316 2.544869 39 H 6.411978 4.488120 4.496153 2.343316 3.922837 40 H 6.935436 2.581013 2.606577 5.831135 4.981812 41 H 8.315993 5.190557 2.588100 4.773248 5.439610 42 H 5.661342 2.944483 5.835776 4.871663 2.129410 43 H 2.453882 6.796445 11.073656 6.086763 6.607571 44 H 7.963897 5.981789 6.604986 4.685672 3.126034 45 H 4.432968 8.691975 12.632995 6.992757 8.047787 46 H 4.894650 7.403087 10.085790 3.900422 6.063339 47 H 6.784592 10.851984 14.493274 8.464247 9.762406 48 H 7.113972 9.871682 12.354605 6.178086 8.226029 6 7 8 9 10 6 N 0.000000 7 N 5.209481 0.000000 8 N 7.029597 2.255001 0.000000 9 N 7.611176 10.902687 12.985838 0.000000 10 C 3.205334 2.970249 4.412352 10.351131 0.000000 11 C 2.485347 4.469583 5.834878 10.037402 1.556069 12 C 3.566375 2.425563 3.601387 10.410780 1.547609 13 C 4.643620 3.297740 4.153437 11.780601 1.531774 14 C 2.987988 5.397711 6.898507 10.049437 2.544865 15 C 1.294501 4.942171 6.467516 8.865514 2.532862 16 C 5.508534 4.078387 4.235182 12.891532 2.562598 17 C 5.449507 3.635231 4.542406 12.150148 2.549900 18 C 1.380016 6.078979 7.825438 6.863330 4.397177 19 C 6.835043 4.972005 4.698898 14.184701 3.855128 20 C 6.786620 4.604022 4.979342 13.503165 3.841003 21 C 6.079027 2.198654 1.320684 12.456340 3.526875 22 C 2.314560 6.480227 7.924115 7.766402 4.755468 23 C 7.359868 5.167331 5.032491 14.436645 4.321898 24 C 2.458056 6.843445 8.752893 5.388561 5.513378 25 C 6.515966 1.322263 1.354851 12.049973 4.072482 26 C 3.737739 8.043857 9.864848 4.831551 6.804803 27 C 2.835348 6.651571 8.744740 4.834892 5.564804 28 C 4.874565 8.926800 10.836650 3.508616 7.905928 29 C 4.219617 7.691451 9.824775 3.511104 6.863621 30 C 5.067176 8.769298 10.818396 2.596150 7.931468 31 C 6.471570 9.924000 11.998214 1.157623 9.260207 32 H 3.327837 4.937880 5.917100 10.937141 2.141790 33 H 3.002262 2.717934 4.206458 9.429680 2.157013 34 H 3.964621 3.301471 3.915742 11.013565 2.200144 35 H 2.736641 5.324764 7.090366 9.246024 2.805020 36 H 4.026037 5.483472 6.792494 11.004285 2.764260 37 H 3.218076 6.405814 7.851949 10.085261 3.493645 38 H 3.784052 2.055598 4.157044 9.697103 1.936053 39 H 5.210005 3.597030 4.929364 11.436016 2.718803 40 H 7.577495 5.771738 5.173982 15.033768 4.716348 41 H 7.525434 5.224022 5.630699 13.908285 4.716928 42 H 6.375718 3.225888 2.152638 13.013038 3.915696 43 H 3.356720 7.309258 8.648363 7.730723 5.766031 44 H 7.252699 2.101675 2.149233 12.298731 4.911052 45 H 4.091021 8.444845 10.107113 5.636526 7.095211 46 H 2.457841 5.881211 8.038411 5.657044 4.773995 47 H 5.840956 9.887253 11.734372 3.484614 8.890320 48 H 4.855248 7.832866 10.030382 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879079 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393057 3.865562 4.488808 17 C 3.540497 3.665213 1.395353 3.578474 4.884586 18 C 3.669231 4.397537 5.873519 4.266990 2.215827 19 C 4.443187 4.373028 2.449141 4.878710 5.823145 20 C 4.715154 4.820694 2.436212 4.643479 6.139192 21 C 4.798983 2.529501 3.432435 6.006827 5.383484 22 C 3.914182 4.486470 6.153450 4.777195 2.434962 23 C 5.054977 5.078531 2.790128 5.177276 6.507903 24 C 4.935172 5.536405 7.009761 5.305166 3.583005 25 C 5.598199 3.471374 4.013396 6.513567 6.174338 26 C 6.157032 6.686694 8.308602 6.563295 4.720353 27 C 5.212392 5.775201 7.007559 5.349935 4.119446 28 C 7.349309 7.819772 9.410528 7.634248 5.969768 29 C 6.575060 7.053781 8.279940 6.615470 5.505195 30 C 7.528947 7.979817 9.398252 7.657092 6.297704 31 C 8.912520 9.315692 10.705811 8.968462 7.718096 32 H 1.095536 2.816881 2.633994 2.162737 2.118228 33 H 2.857620 1.092954 3.454171 4.176297 2.632275 34 H 2.720489 1.090097 2.898700 4.205174 3.013709 35 H 2.156734 4.157007 3.525813 1.090357 2.726637 36 H 2.170214 4.240238 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015264 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754805 3.745020 39 H 3.719526 3.919078 2.131040 3.554163 4.901274 40 H 5.164354 5.043937 3.425743 5.676772 6.473866 41 H 5.594660 5.741792 3.423487 5.334125 6.994422 42 H 4.941534 2.862908 3.749439 6.235340 5.514705 43 H 4.949763 5.344548 7.149277 5.826936 3.494838 44 H 6.458261 4.454275 4.801491 7.240108 7.034433 45 H 6.335084 6.866060 8.578388 6.859833 4.841216 46 H 4.560335 5.158795 6.151001 4.602046 3.712584 47 H 8.289509 8.732529 10.400811 8.605167 6.867503 48 H 7.044921 7.487016 8.529240 6.954254 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623030 6.765454 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394147 4.197546 6.839904 4.125310 4.818337 22 C 6.637263 7.242008 1.368108 7.991678 8.513463 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897046 7.742086 1.474970 9.246086 9.113560 25 C 4.527229 4.172298 7.361976 5.128007 4.806474 26 C 9.113409 9.103343 2.508847 10.476022 10.470326 27 C 8.079065 7.506716 2.481873 9.378409 8.881028 28 C 10.306389 10.094894 3.779219 11.661058 11.474067 29 C 9.400934 8.676613 3.761310 10.682297 10.038909 30 C 10.435763 9.905001 4.267204 11.755366 11.279615 31 C 11.788896 11.129896 5.705713 13.093351 12.493632 32 H 2.764008 3.827947 4.316423 3.978457 4.790764 33 H 4.121786 4.472362 3.626692 5.449166 5.724480 34 H 2.942637 4.214237 4.642653 4.232650 5.214963 35 H 4.577619 3.786321 4.055877 5.598614 4.952845 36 H 3.417939 2.943276 5.331433 4.193471 3.797785 37 H 4.595754 4.579262 4.296009 5.552195 5.533389 38 H 3.969434 2.874382 4.901447 5.023340 4.187873 39 H 3.352741 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644064 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323623 4.699970 7.061416 3.988991 5.211827 43 H 7.551035 8.276481 2.211949 8.896379 9.535875 44 H 5.402230 4.693545 8.106450 5.875233 5.211899 45 H 9.239826 9.497023 2.735935 10.604710 10.837896 46 H 7.305296 6.537641 2.666694 8.560527 7.901778 47 H 11.245067 11.129997 4.657203 12.608264 12.507579 48 H 9.738719 8.758985 4.631820 10.965079 10.087363 21 22 23 24 25 21 C 0.000000 22 C 6.811460 0.000000 23 C 4.763824 8.815019 0.000000 24 C 7.894112 2.538500 9.762657 0.000000 25 C 2.088158 7.684534 5.228534 8.128341 0.000000 26 C 8.980138 3.028773 11.066725 1.400548 9.295095 27 C 8.047137 3.765216 9.704326 1.400289 7.931180 28 C 10.048197 4.410190 12.167559 2.421230 10.159210 29 C 9.221510 4.947469 10.938252 2.420434 8.923965 30 C 10.157358 5.207352 12.109939 2.792413 9.990682 31 C 11.415375 6.621859 13.386669 4.230940 11.103763 32 H 4.775931 4.234028 4.824291 5.696455 5.927202 33 H 3.249919 3.800406 6.104907 4.647128 3.886485 34 H 2.646206 4.410914 5.194180 5.927474 4.133393 35 H 6.317094 4.857264 5.723630 4.842775 6.503504 36 H 5.993527 5.800001 4.322658 6.365258 6.457581 37 H 6.880151 4.686019 5.939095 5.334313 7.534546 38 H 3.771889 5.611244 5.075620 5.596458 3.255602 39 H 4.695324 7.212741 3.374476 7.350499 4.263916 40 H 4.572060 8.505815 2.162048 9.972983 5.820629 41 H 5.659553 9.383926 2.139944 9.782486 5.328572 42 H 1.081186 6.830507 4.884050 8.231112 3.149098 43 H 7.528488 1.079716 9.783721 2.942528 8.467955 44 H 3.131976 8.537504 5.763326 8.743889 1.080287 45 H 9.133830 2.734616 11.312911 2.160692 9.671354 46 H 7.397591 4.023472 8.789956 2.144554 7.166098 47 H 10.926267 5.077215 13.163930 3.406425 11.098923 48 H 9.545810 5.889414 11.089645 3.405707 9.021104 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388422 33 H 5.755072 4.908998 6.846547 6.150372 7.016362 34 H 6.962564 6.385371 8.189936 7.704147 8.516614 35 H 6.162557 4.636106 7.099716 5.818027 6.952362 36 H 7.643241 6.328626 8.696041 7.561445 8.660590 37 H 6.466068 5.532120 7.557644 6.772072 7.691285 38 H 6.936987 5.226507 7.792180 6.311369 7.520279 39 H 8.741368 6.936238 9.624966 8.014140 9.302230 40 H 11.144696 10.212319 12.378220 11.543042 12.560933 41 H 11.163370 9.420706 12.093967 10.500025 11.792786 42 H 9.247485 8.547080 10.396221 9.777046 10.636747 43 H 2.923157 4.302694 4.254192 5.302103 5.282166 44 H 9.916605 8.402480 10.679099 9.285000 10.390058 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339936 3.341164 0.000000 34 H 9.893806 2.573860 1.783483 0.000000 35 H 8.200741 3.061796 4.238096 4.687727 0.000000 36 H 9.943485 2.509400 4.736687 4.532745 1.778523 37 H 9.003751 2.491902 4.900989 4.835081 1.775137 38 H 8.697806 4.037876 2.548373 3.499531 3.434282 39 H 10.458422 4.277054 4.511722 4.671527 3.439444 40 H 13.925415 4.518388 6.127529 4.698697 6.488548 41 H 12.943037 5.762700 6.580688 6.223674 5.501804 42 H 11.942070 4.683694 3.643019 2.539146 6.703805 43 H 6.625247 5.171891 4.617358 5.172914 5.919774 44 H 11.413948 6.866885 4.775141 5.184956 7.118373 45 H 4.588771 6.832743 5.972505 6.974443 6.619806 46 H 4.605526 5.574612 4.396598 5.879915 3.792294 47 H 2.671225 8.955803 7.747508 9.034588 8.115529 48 H 2.672553 8.056064 6.631177 8.241822 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946218 4.791468 0.000000 39 H 3.052553 4.605696 2.415214 0.000000 40 H 5.022559 6.229367 5.996732 4.954909 0.000000 41 H 4.444074 6.216194 4.751085 2.506493 4.295010 42 H 6.219094 6.998010 4.581571 5.354606 4.198461 43 H 6.846022 5.664850 6.588522 8.267684 9.343648 44 H 7.141369 8.294923 3.774559 4.628915 6.596027 45 H 7.947495 6.666693 7.464457 9.246996 11.185465 46 H 5.505027 4.936378 4.298995 5.911027 9.446102 47 H 9.679171 8.465163 8.829148 10.685875 13.288420 48 H 7.813033 7.194288 6.398704 7.991236 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138525 0.000000 43 H 10.425420 7.478805 0.000000 44 H 5.536329 4.164860 9.324058 0.000000 45 H 11.601784 9.278636 2.277369 10.372188 0.000000 46 H 8.396526 7.964870 4.766837 7.606830 4.292403 47 H 13.148090 11.227646 4.714404 11.628766 2.464818 48 H 10.444470 10.192801 6.321577 9.266648 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960772846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2517 978. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3446 3169. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000070 -0.000002952 -0.000001692 2 9 -0.000000065 -0.000002254 -0.000001107 3 9 0.000000045 0.000001134 -0.000001401 4 8 -0.000000022 0.000001379 0.000000406 5 7 -0.000000358 -0.000000985 0.000002191 6 7 -0.000000110 -0.000000187 -0.000000905 7 7 -0.000000324 0.000000036 0.000003230 8 7 -0.000000322 -0.000000968 0.000003999 9 7 -0.000000019 0.000002503 0.000001567 10 6 0.000000006 -0.000000016 -0.000000112 11 6 0.000000099 -0.000000390 -0.000001670 12 6 -0.000000103 -0.000001247 0.000001021 13 6 -0.000000088 0.000000289 -0.000000542 14 6 0.000000194 0.000000981 -0.000002780 15 6 0.000000109 -0.000000997 -0.000001488 16 6 0.000000210 -0.000000792 -0.000001005 17 6 0.000000163 0.000001813 -0.000000267 18 6 0.000000021 -0.000001039 -0.000000802 19 6 -0.000000028 -0.000000593 -0.000001267 20 6 0.000000202 0.000002107 -0.000000698 21 6 0.000000026 -0.000002032 0.000002756 22 6 -0.000000036 -0.000002642 -0.000001062 23 6 0.000000170 0.000000911 -0.000001006 24 6 0.000000010 -0.000000304 -0.000000319 25 6 -0.000000124 0.000000085 0.000004009 26 6 0.000000065 -0.000001014 -0.000000364 27 6 0.000000067 0.000001229 0.000000124 28 6 -0.000000069 -0.000000288 0.000000044 29 6 0.000000157 0.000001921 0.000000734 30 6 0.000000032 0.000001168 0.000000621 31 6 -0.000000040 0.000002007 0.000001154 32 1 0.000000102 -0.000001320 -0.000002253 33 1 -0.000000190 -0.000001292 0.000001415 34 1 -0.000000144 -0.000002395 0.000000469 35 1 0.000000230 0.000001880 -0.000002263 36 1 0.000000271 0.000001417 -0.000002998 37 1 0.000000278 0.000000650 -0.000003885 38 1 0.000000020 0.000001428 0.000001468 39 1 0.000000109 0.000002699 -0.000000004 40 1 0.000000030 -0.000001532 -0.000001560 41 1 0.000000181 0.000003234 -0.000000556 42 1 -0.000000299 -0.000002895 0.000002216 43 1 -0.000000079 -0.000003517 -0.000001026 44 1 -0.000000300 0.000001022 0.000004948 45 1 -0.000000063 -0.000002222 -0.000000747 46 1 0.000000066 0.000001780 0.000000212 47 1 -0.000000076 -0.000000909 0.000000100 48 1 0.000000066 0.000003105 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000064 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.82D-11 DEPred=-5.51D-12 R= 6.93D+00 Trust test= 6.93D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.43011112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 -0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 -0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00000 -0.00000 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00000 -0.00000 -0.79971 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02912 0.00000 0.00000 0.00002 0.00002 3.02914 D9 0.01535 0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 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0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000026 0.000004 NO Predicted change in Energy=-2.749140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742421 -1.575295 2.611105 2 9 0 -3.549014 -0.892822 1.752686 3 9 0 -6.948409 -0.977038 -1.461320 4 8 0 -0.786728 0.285426 -1.240539 5 7 0 -2.176571 2.001762 0.771951 6 7 0 1.562165 -1.048761 0.241942 7 7 0 -1.970194 2.735659 -0.340510 8 7 0 -3.793230 3.475030 0.761716 9 7 0 8.674540 0.822549 -1.718239 10 6 0 -1.503635 -0.190091 -0.129153 11 6 0 -0.871358 -1.552363 0.278020 12 6 0 -1.367115 0.826947 1.029333 13 6 0 -2.977651 -0.400927 -0.488536 14 6 0 -0.777682 -2.496309 -0.923312 15 6 0 0.491058 -1.368097 0.895001 16 6 0 -3.933644 -0.747347 0.463659 17 6 0 -3.427262 -0.257168 -1.801622 18 6 0 2.658342 -0.942792 1.073574 19 6 0 -5.271764 -0.946248 0.173252 20 6 0 -4.761812 -0.448910 -2.146725 21 6 0 -3.273792 2.445893 1.406129 22 6 0 2.401162 -1.189176 2.394511 23 6 0 -5.660473 -0.789928 -1.148806 24 6 0 3.961477 -0.574991 0.488683 25 6 0 -2.963024 3.608059 -0.300680 26 6 0 5.147290 -0.667890 1.228110 27 6 0 4.015777 -0.122136 -0.835244 28 6 0 6.361362 -0.307411 0.665619 29 6 0 5.226185 0.239264 -1.407630 30 6 0 6.402984 0.149095 -0.656881 31 6 0 7.661386 0.522241 -1.245563 32 1 0 -1.530177 -1.985198 1.038816 33 1 0 -0.318853 1.128052 1.100276 34 1 0 -1.690829 0.404715 1.980774 35 1 0 -0.106674 -2.071762 -1.670564 36 1 0 -1.762969 -2.646169 -1.370751 37 1 0 -0.385888 -3.465412 -0.607132 38 1 0 -1.007183 1.226944 -1.351385 39 1 0 -2.700795 0.002999 -2.562548 40 1 0 -5.980663 -1.210160 0.947699 41 1 0 -5.109343 -0.338294 -3.166638 42 1 0 -3.640986 1.995473 2.317860 43 1 0 3.078619 -1.157057 3.234634 44 1 0 -3.084639 4.365040 -1.061738 45 1 0 5.127619 -1.037403 2.247910 46 1 0 3.095204 -0.057311 -1.403588 47 1 0 7.278734 -0.382186 1.238594 48 1 0 5.267629 0.592317 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723040 4.678976 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969743 3.350232 6.052370 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081412 4.854353 7 N 5.886819 4.476607 6.310543 2.866057 1.348616 8 N 7.035492 4.485509 5.892194 4.818884 2.187283 9 N 9.349407 12.822055 15.728352 9.488535 11.195455 10 C 3.804284 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127215 6.347192 2.385509 3.818292 12 C 3.566919 2.870806 6.372484 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956145 4.172818 6.377735 2.799779 5.006340 15 C 1.746748 4.157365 7.813504 2.987877 4.299690 16 C 5.211776 1.353031 3.584286 3.724781 3.277186 17 C 6.212558 3.612753 3.610055 2.753478 3.645582 18 C 2.536694 6.244594 9.935619 4.328065 5.669017 19 C 6.519912 2.337805 2.341775 4.861211 4.316181 20 C 7.362220 4.107718 2.351574 4.142671 4.605207 21 C 5.809637 3.367917 5.782865 4.225867 1.342880 22 C 1.716806 5.992024 10.115676 5.054768 5.811233 23 C 7.466645 3.589917 1.338452 4.991812 4.860083 24 C 3.983416 7.622742 11.090075 5.126010 6.662997 25 C 7.005425 4.981729 6.184940 4.081604 2.085482 26 C 4.705203 8.715014 12.394940 6.497354 7.808590 27 C 4.970298 8.032272 11.015271 4.836779 6.740860 28 C 6.079881 9.986990 13.495269 7.421596 8.845332 29 C 6.288641 9.395389 12.235318 6.015412 7.915667 30 C 6.759824 10.292417 13.422927 7.214652 8.892845 31 C 8.194243 11.690379 14.688107 8.451434 10.151096 32 H 2.793710 2.403871 6.051802 3.302107 4.047825 33 H 3.273682 3.865683 7.412434 2.531469 2.079010 34 H 3.199760 2.277823 6.434237 3.347908 2.061009 35 H 4.393192 4.995823 6.931922 2.490729 5.181115 36 H 4.824824 4.002504 5.448210 3.092612 5.134734 37 H 3.899061 4.710873 7.070242 3.825005 5.915945 38 H 5.158972 4.537573 6.337805 0.973316 2.544870 39 H 6.411977 4.488119 4.496153 2.343315 3.922849 40 H 6.935424 2.581013 2.606578 5.831134 4.981811 41 H 8.315987 5.190557 2.588100 4.773247 5.439623 42 H 5.661328 2.944508 5.835842 4.871678 2.129410 43 H 2.453881 6.796433 11.073648 6.086776 6.607569 44 H 7.963903 5.981784 6.605011 4.685682 3.126034 45 H 4.432968 8.691957 12.632992 6.992757 8.047744 46 H 4.894653 7.403092 10.085801 3.900442 6.063363 47 H 6.784592 10.851966 14.493273 8.464247 9.762364 48 H 7.113974 9.871684 12.354618 6.178100 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209476 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902683 12.985805 0.000000 10 C 3.205332 2.970246 4.412369 10.351130 0.000000 11 C 2.485347 4.469580 5.834892 10.037402 1.556069 12 C 3.566362 2.425563 3.601388 10.410764 1.547609 13 C 4.643621 3.297734 4.153473 11.780604 1.531774 14 C 2.987992 5.397706 6.898531 10.049440 2.544865 15 C 1.294501 4.942172 6.467516 8.865514 2.532862 16 C 5.508532 4.078376 4.235212 12.891531 2.562597 17 C 5.449509 3.635231 4.542459 12.150159 2.549900 18 C 1.380016 6.078979 7.825419 6.863330 4.397177 19 C 6.835042 4.971996 4.698941 14.184702 3.855128 20 C 6.786622 4.604023 4.979406 13.503177 3.841003 21 C 6.079014 2.198654 1.320684 12.456306 3.526890 22 C 2.314559 6.480233 7.924098 7.766404 4.755470 23 C 7.359869 5.167326 5.032549 14.436653 4.321898 24 C 2.458056 6.843441 8.752868 5.388561 5.513377 25 C 6.515961 1.322263 1.354851 12.049956 4.072491 26 C 3.737742 8.043836 9.864796 4.831550 6.804797 27 C 2.835344 6.651587 8.744740 4.834893 5.564809 28 C 4.874567 8.926780 10.836597 3.508616 7.905923 29 C 4.219614 7.691463 9.824769 3.511104 6.863624 30 C 5.067176 8.769293 10.818365 2.596150 7.931467 31 C 6.471570 9.923995 11.998181 1.157623 9.260205 32 H 3.327837 4.937879 5.917117 10.937141 2.141790 33 H 3.002245 2.717939 4.206450 9.429660 2.157013 34 H 3.964605 3.301471 3.915741 11.013545 2.200143 35 H 2.736646 5.324758 7.090386 9.246028 2.805019 36 H 4.026041 5.483467 6.792528 11.004288 2.764261 37 H 3.218080 6.405810 7.851972 10.085263 3.493645 38 H 3.784055 2.055596 4.157059 9.697108 1.936053 39 H 5.210009 3.597035 4.929416 11.436030 2.718803 40 H 7.577493 5.771727 5.174017 15.033766 4.716347 41 H 7.525437 5.224026 5.630769 13.908302 4.716928 42 H 6.375702 3.225888 2.152638 13.012995 3.915716 43 H 3.356719 7.309269 8.648344 7.730726 5.766033 44 H 7.252697 2.101676 2.149233 12.298721 4.911060 45 H 4.091027 8.444813 10.107046 5.636525 7.095203 46 H 2.457835 5.881248 8.038438 5.657044 4.774006 47 H 5.840959 9.887224 11.734305 3.484613 8.890312 48 H 4.855244 7.832891 10.030394 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865573 4.488805 17 C 3.540492 3.665217 1.395353 3.578470 4.884585 18 C 3.669232 4.397526 5.873519 4.266993 2.215828 19 C 4.443188 4.373028 2.449141 4.878720 5.823143 20 C 4.715150 4.820698 2.436212 4.643477 6.139190 21 C 4.798996 2.529501 3.432468 6.006847 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054974 5.078533 2.790128 5.177280 6.507900 24 C 4.935173 5.536391 7.009761 5.305170 3.583005 25 C 5.598207 3.471375 4.013411 6.513578 6.174339 26 C 6.157036 6.686667 8.308599 6.563309 4.720355 27 C 5.212389 5.775200 7.007565 5.349925 4.119444 28 C 7.349312 7.819745 9.410526 7.634260 5.969769 29 C 6.575058 7.053777 8.279946 6.615463 5.505194 30 C 7.528947 7.979801 9.398254 7.657095 6.297704 31 C 8.912520 9.315676 10.705813 8.968465 7.718096 32 H 1.095536 2.816884 2.633990 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176292 2.632271 34 H 2.720488 1.090097 2.898700 4.205174 3.013701 35 H 2.156734 4.157002 3.525818 1.090357 2.726638 36 H 2.170214 4.240240 2.700901 1.092451 3.442054 37 H 2.163085 4.697358 4.015268 1.092078 2.724733 38 H 3.224586 2.440771 2.697631 3.754801 3.745026 39 H 3.719519 3.919082 2.131040 3.554152 4.901273 40 H 5.164356 5.043937 3.425742 5.676784 6.473862 41 H 5.594654 5.741797 3.423487 5.334119 6.994419 42 H 4.941550 2.862909 3.749480 6.235367 5.514700 43 H 4.949763 5.344546 7.149275 5.826935 3.494838 44 H 6.458268 4.454276 4.801505 7.240119 7.034437 45 H 6.335091 6.866025 8.578383 6.859857 4.841221 46 H 4.560329 5.158808 6.151013 4.602024 3.712580 47 H 8.289512 8.732496 10.400806 8.605184 6.867505 48 H 7.044916 7.487020 8.529249 6.954238 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765457 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394177 4.197589 6.839882 4.125348 4.818388 22 C 6.637256 7.242009 1.368108 7.991670 8.513461 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742091 1.474970 9.246084 9.113565 25 C 4.527238 4.172328 7.361968 5.128021 4.806508 26 C 9.113401 9.103346 2.508848 10.476015 10.470329 27 C 8.079068 7.506727 2.481873 9.378413 8.881038 28 C 10.306381 10.094898 3.779219 11.661053 11.474072 29 C 9.400936 8.676625 3.761310 10.682301 10.038922 30 C 10.435760 9.905009 4.267205 11.755366 11.279624 31 C 11.788894 11.129905 5.705714 13.093352 12.493642 32 H 2.764007 3.827938 4.316423 3.978453 4.790754 33 H 4.121785 4.472365 3.626678 5.449166 5.724483 34 H 2.942636 4.214239 4.642636 4.232651 5.214966 35 H 4.577629 3.786322 4.055882 5.598624 4.952847 36 H 3.417955 2.943271 5.331436 4.193485 3.797782 37 H 4.595764 4.579257 4.296012 5.552204 5.533385 38 H 3.969431 2.874383 4.901455 5.023338 4.187874 39 H 3.352740 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411827 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323668 4.700021 7.061387 3.989047 5.211888 43 H 7.551027 8.276482 2.211950 8.896370 9.535873 44 H 5.402236 4.693573 8.106447 5.875244 5.211931 45 H 9.239815 9.497024 2.735936 10.604701 10.837897 46 H 7.305304 6.537655 2.666694 8.560536 7.901792 47 H 11.245056 11.129999 4.657203 12.608256 12.507582 48 H 9.738725 8.759000 4.631821 10.965087 10.087378 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763872 8.815013 0.000000 24 C 7.894084 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228560 8.128328 0.000000 26 C 8.980087 3.028771 11.066724 1.400548 9.295060 27 C 8.047132 3.765219 9.704333 1.400289 7.931191 28 C 10.048146 4.410189 12.167559 2.421230 10.159175 29 C 9.221500 4.947472 10.938261 2.420435 8.923972 30 C 10.157326 5.207354 12.109944 2.792413 9.990666 31 C 11.415341 6.621861 13.386675 4.230940 11.103746 32 H 4.775948 4.234027 4.824283 5.696455 5.927211 33 H 3.249910 3.800404 6.104909 4.647109 3.886484 34 H 2.646204 4.410902 5.194182 5.927455 4.133392 35 H 6.317110 4.857266 5.723637 4.842781 6.503513 36 H 5.993558 5.800001 4.322665 6.365262 6.457596 37 H 6.880170 4.686017 5.939098 5.334316 7.534557 38 H 3.771900 5.611256 5.075620 5.596464 3.255611 39 H 4.695365 7.212745 3.374477 7.350508 4.263950 40 H 4.572093 8.505804 2.162048 9.972978 5.820638 41 H 5.659606 9.383926 2.139944 9.782494 5.328612 42 H 1.081186 6.830477 4.884112 8.231077 3.149098 43 H 7.528466 1.079716 9.783714 2.942530 8.467953 44 H 3.131976 8.537505 5.763349 8.743882 1.080287 45 H 9.133764 2.734611 11.312907 2.160692 9.671305 46 H 7.397611 4.023477 8.789967 2.144554 7.166134 47 H 10.926202 5.077213 13.163929 3.406425 11.098875 48 H 9.545815 5.889418 11.089658 3.405707 9.021127 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143347 8.076549 7.522085 8.388422 33 H 5.755039 4.908995 6.846515 6.150365 7.016341 34 H 6.962532 6.385365 8.189905 7.704138 8.516593 35 H 6.162573 4.636097 7.099730 5.818020 6.952366 36 H 7.643255 6.328618 8.696053 7.561439 8.660594 37 H 6.466088 5.532105 7.557662 6.772059 7.691288 38 H 6.936983 5.226524 7.792177 6.311384 7.520284 39 H 8.741374 6.936251 9.624974 8.014155 9.302242 40 H 11.144686 10.212321 12.378211 11.543044 12.560930 41 H 11.163376 9.420719 12.093975 10.500040 11.792799 42 H 9.247425 8.547067 10.396161 9.777028 10.636706 43 H 2.923153 4.302701 4.254191 5.302110 5.282170 44 H 9.916575 8.402498 10.679069 9.285014 10.390048 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339915 3.341168 0.000000 34 H 9.893785 2.573864 1.783483 0.000000 35 H 8.200745 3.061796 4.238087 4.687724 0.000000 36 H 9.943488 2.509400 4.736685 4.532750 1.778523 37 H 9.003754 2.491902 4.900984 4.835082 1.775137 38 H 8.697810 4.037876 2.548376 3.499531 3.434276 39 H 10.458435 4.277044 4.511726 4.671530 3.439438 40 H 13.925413 4.518386 6.127528 4.698696 6.488560 41 H 12.943051 5.762688 6.580693 6.223678 5.501804 42 H 11.942027 4.683717 3.643007 2.539144 6.703826 43 H 6.625251 5.171889 4.617361 5.172903 5.919776 44 H 11.413937 6.866892 4.775141 5.184956 7.118382 45 H 4.588770 6.832750 5.972464 6.974403 6.619831 46 H 4.605526 5.574606 4.396613 5.879922 3.792270 47 H 2.671226 8.955806 7.747469 9.034550 8.115548 48 H 2.672554 8.056059 6.631179 8.241821 6.046501 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791464 0.000000 39 H 3.052538 4.605684 2.415218 0.000000 40 H 5.022577 6.229380 5.996729 4.954909 0.000000 41 H 4.444065 6.216186 4.751087 2.506493 4.295010 42 H 6.219134 6.998036 4.581584 5.354651 4.198512 43 H 6.846021 5.664846 6.588537 8.267689 9.343633 44 H 7.141383 8.294933 3.774568 4.628949 6.596033 45 H 7.947518 6.666727 7.464449 9.247001 11.185452 46 H 5.505008 4.936345 4.299026 5.911044 9.446109 47 H 9.679189 8.465189 8.829140 10.685881 13.288407 48 H 7.813019 7.194264 6.398725 7.991253 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138587 0.000000 43 H 10.425420 7.478771 0.000000 44 H 5.536369 4.164859 9.324062 0.000000 45 H 11.601788 9.278560 2.277355 10.372143 0.000000 46 H 8.396541 7.964883 4.766846 7.606873 4.292404 47 H 13.148097 11.227572 4.714400 11.628723 2.464817 48 H 10.444488 10.192798 6.321586 9.266679 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952242540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000006 -0.000002989 -0.000001608 2 9 -0.000000011 -0.000002290 -0.000001140 3 9 0.000000244 0.000001192 -0.000001332 4 8 0.000000128 0.000001354 0.000000376 5 7 0.000000086 -0.000001166 0.000002429 6 7 0.000000281 -0.000000161 -0.000001156 7 7 -0.000000079 0.000000410 0.000003041 8 7 -0.000000270 -0.000001276 0.000003789 9 7 0.000000112 0.000002670 0.000001483 10 6 -0.000000036 0.000000085 -0.000000184 11 6 0.000000083 -0.000000441 -0.000001696 12 6 -0.000000220 -0.000001371 0.000000976 13 6 0.000000223 0.000000385 -0.000000479 14 6 0.000000252 0.000000992 -0.000002770 15 6 -0.000000087 -0.000001053 -0.000001255 16 6 -0.000000258 -0.000000876 -0.000000813 17 6 0.000000066 0.000001768 -0.000000439 18 6 -0.000000052 -0.000001110 -0.000000836 19 6 0.000000210 -0.000000579 -0.000001168 20 6 0.000000044 0.000002081 -0.000000579 21 6 -0.000000567 -0.000001726 0.000002752 22 6 -0.000000079 -0.000002517 -0.000001140 23 6 0.000000042 0.000000871 -0.000001218 24 6 -0.000000030 -0.000000277 -0.000000345 25 6 -0.000000396 0.000000136 0.000004176 26 6 -0.000000081 -0.000001122 -0.000000314 27 6 0.000000028 0.000001206 0.000000267 28 6 0.000000084 -0.000000323 0.000000145 29 6 -0.000000009 0.000001987 0.000000640 30 6 0.000000027 0.000001239 0.000000646 31 6 -0.000000050 0.000001766 0.000001198 32 1 0.000000062 -0.000001311 -0.000002226 33 1 -0.000000114 -0.000001331 0.000001367 34 1 -0.000000119 -0.000002397 0.000000497 35 1 0.000000224 0.000001885 -0.000002243 36 1 0.000000227 0.000001442 -0.000003006 37 1 0.000000252 0.000000637 -0.000003834 38 1 -0.000000076 0.000001472 0.000001472 39 1 0.000000155 0.000002747 -0.000000038 40 1 0.000000012 -0.000001518 -0.000001627 41 1 0.000000189 0.000003250 -0.000000533 42 1 -0.000000228 -0.000002952 0.000002244 43 1 -0.000000121 -0.000003497 -0.000001042 44 1 -0.000000205 0.000000916 0.000004960 45 1 -0.000000068 -0.000002236 -0.000000826 46 1 0.000000079 0.000001807 0.000000242 47 1 -0.000000048 -0.000000919 0.000000058 48 1 0.000000091 0.000003144 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001450 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 0.000000046 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= -3.00D-11 DEPred=-2.75D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.16993311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.043511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575280 2.611113 2 9 0 -3.549014 -0.892826 1.752686 3 9 0 -6.948403 -0.977033 -1.461326 4 8 0 -0.786723 0.285430 -1.240531 5 7 0 -2.176576 2.001763 0.771953 6 7 0 1.562167 -1.048761 0.241945 7 7 0 -1.970193 2.735663 -0.340505 8 7 0 -3.793256 3.475008 0.761694 9 7 0 8.674541 0.822543 -1.718248 10 6 0 -1.503633 -0.190088 -0.129147 11 6 0 -0.871356 -1.552359 0.278029 12 6 0 -1.367117 0.826951 1.029339 13 6 0 -2.977648 -0.400924 -0.488534 14 6 0 -0.777682 -2.496308 -0.923301 15 6 0 0.491061 -1.368092 0.895008 16 6 0 -3.933643 -0.747348 0.463659 17 6 0 -3.427256 -0.257161 -1.801620 18 6 0 2.658345 -0.942789 1.073576 19 6 0 -5.271761 -0.946248 0.173248 20 6 0 -4.761806 -0.448902 -2.146726 21 6 0 -3.273813 2.445879 1.406115 22 6 0 2.401166 -1.189164 2.394514 23 6 0 -5.660468 -0.789924 -1.148810 24 6 0 3.961480 -0.574992 0.488682 25 6 0 -2.963036 3.608049 -0.300690 26 6 0 5.147297 -0.667913 1.228100 27 6 0 4.015776 -0.122119 -0.835240 28 6 0 6.361369 -0.307436 0.665607 29 6 0 5.226184 0.239279 -1.407627 30 6 0 6.402986 0.149089 -0.656885 31 6 0 7.661388 0.522233 -1.245570 32 1 0 -1.530174 -1.985192 1.038826 33 1 0 -0.318856 1.128058 1.100284 34 1 0 -1.690832 0.404719 1.980780 35 1 0 -0.106672 -2.071764 -1.670554 36 1 0 -1.762969 -2.646166 -1.370740 37 1 0 -0.385889 -3.465411 -0.607119 38 1 0 -1.007180 1.226948 -1.351378 39 1 0 -2.700789 0.003009 -2.562545 40 1 0 -5.980662 -1.210162 0.947693 41 1 0 -5.109336 -0.338284 -3.166639 42 1 0 -3.641014 1.995454 2.317841 43 1 0 3.078625 -1.157038 3.234636 44 1 0 -3.084650 4.365028 -1.061750 45 1 0 5.127628 -1.037442 2.247894 46 1 0 3.095200 -0.057278 -1.403577 47 1 0 7.278743 -0.382227 1.238576 48 1 0 5.267624 0.592347 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723045 4.678975 0.000000 4 O 4.542653 4.240033 6.293558 0.000000 5 N 4.969740 3.350234 6.052363 2.987906 0.000000 6 N 2.561670 5.332056 8.679637 3.081410 4.854360 7 N 5.886814 4.476612 6.310541 2.866058 1.348616 8 N 7.035494 4.485498 5.892151 4.818875 2.187283 9 N 9.349405 12.822058 15.728346 9.488531 11.195464 10 C 3.804282 2.866831 5.660345 1.405436 2.463543 11 C 2.836917 3.127211 6.347193 2.385509 3.818291 12 C 3.566916 2.870808 6.372482 2.404664 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829037 14 C 3.956147 4.172810 6.377733 2.799782 5.006339 15 C 1.746747 4.157366 7.813505 2.987874 4.299692 16 C 5.211779 1.353031 3.584286 3.724781 3.277185 17 C 6.212559 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244597 9.935619 4.328060 5.669024 19 C 6.519916 2.337805 2.341775 4.861211 4.316178 20 C 7.362223 4.107718 2.351574 4.142671 4.605200 21 C 5.809639 3.367907 5.782833 4.225859 1.342880 22 C 1.716806 5.992029 10.115679 5.054762 5.811235 23 C 7.466650 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622745 11.090074 5.126006 6.663006 25 C 7.005422 4.981726 6.184917 4.081598 2.085482 26 C 4.705203 8.715021 12.394940 6.497353 7.808608 27 C 4.970297 8.032272 11.015267 4.836771 6.740859 28 C 6.079880 9.986997 13.495267 7.421595 8.845350 29 C 6.288640 9.395389 12.235313 6.015405 7.915667 30 C 6.759823 10.292421 13.422924 7.214648 8.892855 31 C 8.194242 11.690382 14.688103 8.451431 10.151106 32 H 2.793711 2.403866 6.051806 3.302107 4.047823 33 H 3.273677 3.865685 7.412432 2.531469 2.079010 34 H 3.199759 2.277826 6.434236 3.347908 2.061010 35 H 4.393192 4.995817 6.931919 2.490733 5.181116 36 H 4.824826 4.002493 5.448206 3.092615 5.134731 37 H 3.899065 4.710863 7.070240 3.825008 5.915944 38 H 5.158966 4.537573 6.337804 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922843 40 H 6.935430 2.581013 2.606577 5.831134 4.981809 41 H 8.315990 5.190557 2.588100 4.773248 5.439615 42 H 5.661334 2.944491 5.835803 4.871670 2.129410 43 H 2.453882 6.796439 11.073651 6.086768 6.607569 44 H 7.963899 5.981781 6.604987 4.685675 3.126034 45 H 4.432968 8.691966 12.632993 6.992757 8.047768 46 H 4.894651 7.403088 10.085795 3.900431 6.063350 47 H 6.784592 10.851974 14.493273 8.464247 9.762387 48 H 7.113973 9.871682 12.354611 6.178092 8.226034 6 7 8 9 10 6 N 0.000000 7 N 5.209480 0.000000 8 N 7.029593 2.255001 0.000000 9 N 7.611176 10.902686 12.985825 0.000000 10 C 3.205333 2.970247 4.412357 10.351130 0.000000 11 C 2.485347 4.469581 5.834882 10.037402 1.556069 12 C 3.566370 2.425563 3.601387 10.410771 1.547609 13 C 4.643621 3.297735 4.153449 11.780602 1.531774 14 C 2.987990 5.397708 6.898515 10.049439 2.544865 15 C 1.294501 4.942172 6.467515 8.865514 2.532862 16 C 5.508533 4.078379 4.235189 12.891531 2.562597 17 C 5.449508 3.635228 4.542425 12.150153 2.549900 18 C 1.380016 6.078980 7.825430 6.863330 4.397177 19 C 6.835043 4.971998 4.698910 14.184701 3.855128 20 C 6.786621 4.604019 4.979365 13.503170 3.841003 21 C 6.079022 2.198654 1.320684 12.456325 3.526880 22 C 2.314560 6.480230 7.924107 7.766403 4.755468 23 C 7.359869 5.167325 5.032510 14.436648 4.321898 24 C 2.458056 6.843445 8.752883 5.388561 5.513377 25 C 6.515965 1.322263 1.354851 12.049968 4.072484 26 C 3.737740 8.043849 9.864827 4.831551 6.804800 27 C 2.835346 6.651580 8.744741 4.834892 5.564806 28 C 4.874565 8.926793 10.836628 3.508616 7.905925 29 C 4.219616 7.691458 9.824774 3.511104 6.863622 30 C 5.067176 8.769298 10.818385 2.596150 7.931467 31 C 6.471570 9.924000 11.998202 1.157623 9.260206 32 H 3.327837 4.937878 5.917104 10.937141 2.141790 33 H 3.002255 2.717937 4.206456 9.429669 2.157013 34 H 3.964613 3.301471 3.915742 11.013553 2.200144 35 H 2.736642 5.324762 7.090374 9.246026 2.805020 36 H 4.026039 5.483467 6.792505 11.004286 2.764260 37 H 3.218079 6.405812 7.851956 10.085265 3.493645 38 H 3.784055 2.055597 4.157050 9.697105 1.936053 39 H 5.210007 3.597030 4.929384 11.436022 2.718803 40 H 7.577494 5.771729 5.173990 15.033766 4.716347 41 H 7.525435 5.224021 5.630725 13.908293 4.716928 42 H 6.375711 3.225888 2.152638 13.013018 3.915704 43 H 3.356719 7.309263 8.648355 7.730724 5.766031 44 H 7.252700 2.101676 2.149233 12.298731 4.911053 45 H 4.091023 8.444833 10.107085 5.636526 7.095207 46 H 2.457839 5.881229 8.038425 5.657044 4.774000 47 H 5.840957 9.887242 11.734344 3.484614 8.890316 48 H 4.855246 7.832879 10.030389 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063570 1.393056 3.865567 4.488806 17 C 3.540495 3.665215 1.395353 3.578472 4.884586 18 C 3.669231 4.397531 5.873518 4.266991 2.215827 19 C 4.443187 4.373028 2.449141 4.878715 5.823144 20 C 4.715152 4.820696 2.436212 4.643478 6.139191 21 C 4.798987 2.529501 3.432447 6.006834 5.383481 22 C 3.914182 4.486467 6.153449 4.777196 2.434962 23 C 5.054975 5.078532 2.790128 5.177278 6.507901 24 C 4.935173 5.536398 7.009761 5.305168 3.583005 25 C 5.598201 3.471375 4.013398 6.513569 6.174338 26 C 6.157034 6.686682 8.308600 6.563301 4.720353 27 C 5.212391 5.775199 7.007561 5.349931 4.119445 28 C 7.349310 7.819759 9.410527 7.634254 5.969768 29 C 6.575059 7.053778 8.279943 6.615468 5.505195 30 C 7.528947 7.979809 9.398252 7.657094 6.297704 31 C 8.912520 9.315684 10.705812 8.968464 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118227 33 H 2.857620 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754803 3.745024 39 H 3.719523 3.919080 2.131040 3.554158 4.901274 40 H 5.164355 5.043937 3.425743 5.676777 6.473864 41 H 5.594657 5.741795 3.423487 5.334122 6.994421 42 H 4.941540 2.862908 3.749456 6.235351 5.514702 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458262 4.454275 4.801492 7.240110 7.034435 45 H 6.335087 6.866044 8.578385 6.859844 4.841218 46 H 4.560333 5.158800 6.151006 4.602037 3.712583 47 H 8.289510 8.732513 10.400808 8.605175 6.867504 48 H 7.044919 7.487017 8.529244 6.954248 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394156 4.197563 6.839894 4.125322 4.818357 22 C 6.637259 7.242008 1.368108 7.991674 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246084 9.113562 25 C 4.527227 4.172307 7.361974 5.128006 4.806483 26 C 9.113405 9.103344 2.508847 10.476018 10.470327 27 C 8.079066 7.506721 2.481873 9.378411 8.881033 28 C 10.306385 10.094896 3.779219 11.661055 11.474069 29 C 9.400935 8.676619 3.761310 10.682298 10.038915 30 C 10.435761 9.905005 4.267204 11.755365 11.279619 31 C 11.788894 11.129900 5.705713 13.093351 12.493636 32 H 2.764007 3.827943 4.316423 3.978455 4.790760 33 H 4.121786 4.472363 3.626686 5.449166 5.724481 34 H 2.942637 4.214239 4.642644 4.232651 5.214965 35 H 4.577624 3.786323 4.055878 5.598619 4.952847 36 H 3.417946 2.943273 5.331434 4.193477 3.797783 37 H 4.595757 4.579259 4.296012 5.552198 5.533387 38 H 3.969431 2.874381 4.901452 5.023338 4.187873 39 H 3.352741 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323640 4.699992 7.061402 3.989013 5.211853 43 H 7.551030 8.276481 2.211949 8.896374 9.535873 44 H 5.402226 4.693551 8.106450 5.875230 5.211905 45 H 9.239820 9.497023 2.735936 10.604705 10.837896 46 H 7.305299 6.537647 2.666694 8.560531 7.901784 47 H 11.245062 11.129998 4.657203 12.608259 12.507580 48 H 9.738722 8.758992 4.631820 10.965082 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811451 0.000000 23 C 4.763841 8.815015 0.000000 24 C 7.894100 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228538 8.128338 0.000000 26 C 8.980116 3.028772 11.066724 1.400548 9.295082 27 C 8.047136 3.765217 9.704329 1.400289 7.931187 28 C 10.048175 4.410189 12.167558 2.421230 10.159197 29 C 9.221506 4.947470 10.938256 2.420434 8.923971 30 C 10.157344 5.207353 12.109941 2.792413 9.990678 31 C 11.415361 6.621860 13.386672 4.230940 11.103758 32 H 4.775936 4.234028 4.824287 5.696455 5.927203 33 H 3.249916 3.800405 6.104908 4.647119 3.886486 34 H 2.646205 4.410906 5.194181 5.927464 4.133392 35 H 6.317101 4.857264 5.723634 4.842777 6.503508 36 H 5.993538 5.800002 4.322661 6.365260 6.457583 37 H 6.880157 4.686020 5.939095 5.334316 7.534549 38 H 3.771894 5.611250 5.075618 5.596462 3.255605 39 H 4.695341 7.212743 3.374477 7.350503 4.263927 40 H 4.572070 8.505809 2.162048 9.972980 5.820626 41 H 5.659574 9.383926 2.139944 9.782490 5.328584 42 H 1.081186 6.830492 4.884075 8.231096 3.149098 43 H 7.528477 1.079716 9.783717 2.942529 8.467955 44 H 3.131976 8.537506 5.763328 8.743889 1.080287 45 H 9.133801 2.734614 11.312908 2.160692 9.671335 46 H 7.397600 4.023474 8.789961 2.144554 7.166116 47 H 10.926239 5.077214 13.163929 3.406425 11.098905 48 H 9.545813 5.889416 11.089651 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143349 8.076547 7.522087 8.388422 33 H 5.755057 4.908995 6.846532 6.150367 7.016351 34 H 6.962548 6.385367 8.189920 7.704141 8.516603 35 H 6.162563 4.636102 7.099722 5.818024 6.952364 36 H 7.643247 6.328623 8.696047 7.561442 8.660592 37 H 6.466079 5.532115 7.557654 6.772069 7.691289 38 H 6.936987 5.226516 7.792180 6.311377 7.520283 39 H 8.741371 6.936244 9.624970 8.014147 9.302236 40 H 11.144691 10.212320 12.378216 11.543042 12.560931 41 H 11.163373 9.420712 12.093971 10.500032 11.792792 42 H 9.247458 8.547074 10.396194 9.777038 10.636729 43 H 2.923155 4.302697 4.254191 5.302106 5.282167 44 H 9.916595 8.402491 10.679090 9.285010 10.390058 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339925 3.341166 0.000000 34 H 9.893794 2.573861 1.783483 0.000000 35 H 8.200743 3.061796 4.238092 4.687726 0.000000 36 H 9.943486 2.509401 4.736685 4.532747 1.778523 37 H 9.003755 2.491902 4.900987 4.835081 1.775137 38 H 8.697809 4.037876 2.548374 3.499531 3.434281 39 H 10.458428 4.277049 4.511723 4.671529 3.439443 40 H 13.925413 4.518387 6.127529 4.698697 6.488554 41 H 12.943044 5.762694 6.580690 6.223676 5.501806 42 H 11.942050 4.683702 3.643014 2.539145 6.703814 43 H 6.625248 5.171890 4.617359 5.172906 5.919774 44 H 11.413948 6.866885 4.775142 5.184956 7.118376 45 H 4.588771 6.832746 5.972486 6.974423 6.619816 46 H 4.605526 5.574610 4.396603 5.879917 3.792284 47 H 2.671226 8.955804 7.747490 9.034569 8.115537 48 H 2.672553 8.056062 6.631176 8.241820 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791467 0.000000 39 H 3.052545 4.605691 2.415215 0.000000 40 H 5.022567 6.229372 5.996729 4.954909 0.000000 41 H 4.444069 6.216190 4.751085 2.506494 4.295010 42 H 6.219110 6.998019 4.581577 5.354626 4.198480 43 H 6.846022 5.664850 6.588529 8.267686 9.343640 44 H 7.141370 8.294925 3.774562 4.628925 6.596021 45 H 7.947505 6.666709 7.464455 9.246998 11.185458 46 H 5.505018 4.936365 4.299009 5.911035 9.446105 47 H 9.679179 8.465177 8.829146 10.685878 13.288413 48 H 7.813027 7.194280 6.398714 7.991244 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138552 0.000000 43 H 10.425420 7.478788 0.000000 44 H 5.536339 4.164859 9.324061 0.000000 45 H 11.601786 9.278601 2.277362 10.372172 0.000000 46 H 8.396533 7.964876 4.766840 7.606852 4.292403 47 H 13.148093 11.227613 4.714402 11.628751 2.464818 48 H 10.444478 10.192799 6.321580 9.266666 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959753465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000037 -0.000002973 -0.000001629 2 9 -0.000000045 -0.000002262 -0.000001012 3 9 0.000000127 0.000001148 -0.000001370 4 8 0.000000001 0.000001317 0.000000453 5 7 -0.000000288 -0.000000926 0.000002345 6 7 -0.000000130 -0.000000183 -0.000000911 7 7 -0.000000378 0.000000129 0.000003060 8 7 -0.000000237 -0.000001115 0.000004031 9 7 -0.000000010 0.000002501 0.000001569 10 6 0.000000081 -0.000000004 -0.000000257 11 6 0.000000128 -0.000000429 -0.000001698 12 6 -0.000000127 -0.000001299 0.000000982 13 6 0.000000037 0.000000314 -0.000000480 14 6 0.000000231 0.000001006 -0.000002762 15 6 0.000000113 -0.000000972 -0.000001575 16 6 0.000000107 -0.000000846 -0.000001032 17 6 0.000000057 0.000001809 -0.000000369 18 6 0.000000041 -0.000001028 -0.000000870 19 6 -0.000000065 -0.000000589 -0.000001291 20 6 0.000000205 0.000002101 -0.000000633 21 6 -0.000000224 -0.000001920 0.000002819 22 6 -0.000000050 -0.000002622 -0.000001060 23 6 0.000000124 0.000000920 -0.000001093 24 6 0.000000052 -0.000000305 -0.000000286 25 6 -0.000000070 0.000000154 0.000003977 26 6 -0.000000105 -0.000001038 -0.000000361 27 6 0.000000016 0.000001161 0.000000262 28 6 -0.000000051 -0.000000355 0.000000259 29 6 -0.000000050 0.000001953 0.000000567 30 6 -0.000000106 0.000001119 0.000000705 31 6 0.000000315 0.000002115 0.000000980 32 1 0.000000067 -0.000001328 -0.000002237 33 1 -0.000000167 -0.000001283 0.000001407 34 1 -0.000000145 -0.000002418 0.000000523 35 1 0.000000209 0.000001873 -0.000002247 36 1 0.000000258 0.000001422 -0.000003001 37 1 0.000000270 0.000000654 -0.000003875 38 1 -0.000000004 0.000001423 0.000001482 39 1 0.000000114 0.000002696 0.000000004 40 1 0.000000020 -0.000001529 -0.000001565 41 1 0.000000198 0.000003230 -0.000000519 42 1 -0.000000244 -0.000002926 0.000002207 43 1 -0.000000089 -0.000003518 -0.000001014 44 1 -0.000000272 0.000001016 0.000004940 45 1 -0.000000049 -0.000002192 -0.000000792 46 1 0.000000072 0.000001776 0.000000207 47 1 -0.000000010 -0.000000888 0.000000093 48 1 0.000000111 0.000003111 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004940 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000081 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= 5.05D-11 DEPred=-1.04D-11 R=-4.84D+00 Trust test=-4.84D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.88284365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 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2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08034 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00004 -0.00004 -2.95252 D90 0.18955 -0.00000 0.00000 -0.00004 -0.00004 0.18951 D91 0.19920 -0.00000 0.00000 -0.00004 -0.00004 0.19915 D92 -2.94196 -0.00000 0.00000 -0.00004 -0.00004 -2.94201 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13627 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.247222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742417 -1.575308 2.611099 2 9 0 -3.549012 -0.892818 1.752686 3 9 0 -6.948413 -0.977034 -1.461314 4 8 0 -0.786730 0.285422 -1.240546 5 7 0 -2.176565 2.001759 0.771949 6 7 0 1.562163 -1.048763 0.241939 7 7 0 -1.970194 2.735654 -0.340514 8 7 0 -3.793209 3.475043 0.761734 9 7 0 8.674538 0.822561 -1.718231 10 6 0 -1.503635 -0.190095 -0.129159 11 6 0 -0.871360 -1.552368 0.278013 12 6 0 -1.367110 0.826942 1.029327 13 6 0 -2.977653 -0.400928 -0.488538 14 6 0 -0.777684 -2.496312 -0.923321 15 6 0 0.491056 -1.368104 0.894995 16 6 0 -3.933645 -0.747344 0.463659 17 6 0 -3.427265 -0.257171 -1.801624 18 6 0 2.658339 -0.942796 1.073572 19 6 0 -5.271765 -0.946244 0.173255 20 6 0 -4.761817 -0.448912 -2.146725 21 6 0 -3.273773 2.445901 1.406141 22 6 0 2.401158 -1.189186 2.394508 23 6 0 -5.660476 -0.789926 -1.148803 24 6 0 3.961474 -0.574991 0.488684 25 6 0 -2.963015 3.608064 -0.300672 26 6 0 5.147284 -0.667868 1.228119 27 6 0 4.015778 -0.122154 -0.835250 28 6 0 6.361356 -0.307386 0.665630 29 6 0 5.226186 0.239249 -1.407634 30 6 0 6.402981 0.149101 -0.656876 31 6 0 7.661384 0.522251 -1.245556 32 1 0 -1.530180 -1.985203 1.038808 33 1 0 -0.318848 1.128044 1.100268 34 1 0 -1.690822 0.404710 1.980770 35 1 0 -0.106674 -2.071764 -1.670572 36 1 0 -1.762971 -2.646170 -1.370761 37 1 0 -0.385891 -3.465416 -0.607142 38 1 0 -1.007187 1.226940 -1.351392 39 1 0 -2.700800 0.002993 -2.562552 40 1 0 -5.980663 -1.210153 0.947704 41 1 0 -5.109350 -0.338298 -3.166637 42 1 0 -3.640962 1.995485 2.317876 43 1 0 3.078614 -1.157071 3.234631 44 1 0 -3.084632 4.365046 -1.061729 45 1 0 5.127610 -1.037365 2.247924 46 1 0 3.095208 -0.057345 -1.403600 47 1 0 7.278725 -0.382143 1.238612 48 1 0 5.267632 0.592288 -2.431976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723035 4.678976 0.000000 4 O 4.542662 4.240034 6.293557 0.000000 5 N 4.969742 3.350229 6.052372 2.987908 0.000000 6 N 2.561670 5.332052 8.679638 3.081414 4.854347 7 N 5.886822 4.476602 6.310540 2.866057 1.348616 8 N 7.035489 4.485513 5.892219 4.818892 2.187283 9 N 9.349408 12.822050 15.728355 9.488536 11.195443 10 C 3.804285 2.866832 5.660346 1.405436 2.463545 11 C 2.836916 3.127217 6.347191 2.385509 3.818292 12 C 3.566919 2.870804 6.372485 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829041 14 C 3.956144 4.172824 6.377737 2.799777 5.006341 15 C 1.746748 4.157364 7.813502 2.987879 4.299688 16 C 5.211773 1.353031 3.584286 3.724781 3.277185 17 C 6.212556 3.612753 3.610054 2.753478 3.645586 18 C 2.536694 6.244589 9.935617 4.328067 5.669010 19 C 6.519907 2.337806 2.341775 4.861211 4.316181 20 C 7.362217 4.107718 2.351574 4.142670 4.605211 21 C 5.809632 3.367921 5.782885 4.225873 1.342880 22 C 1.716806 5.992019 10.115673 5.054772 5.811228 23 C 7.466641 3.589917 1.338452 4.991812 4.860086 24 C 3.983417 7.622737 11.090075 5.126011 6.662987 25 C 7.005425 4.981728 6.184951 4.081609 2.085482 26 C 4.705203 8.715006 12.394939 6.497353 7.808570 27 C 4.970298 8.032271 11.015274 4.836783 6.740861 28 C 6.079881 9.986982 13.495268 7.421595 8.845312 29 C 6.288642 9.395387 12.235321 6.015415 7.915665 30 C 6.759825 10.292412 13.422929 7.214652 8.892834 31 C 8.194244 11.690374 14.688110 8.451435 10.151084 32 H 2.793709 2.403874 6.051799 3.302107 4.047826 33 H 3.273684 3.865682 7.412435 2.531469 2.079010 34 H 3.199756 2.277821 6.434238 3.347908 2.061009 35 H 4.393191 4.995828 6.931927 2.490728 5.181115 36 H 4.824823 4.002512 5.448213 3.092609 5.134736 37 H 3.899059 4.710879 7.070244 3.825004 5.915946 38 H 5.158976 4.537571 6.337804 0.973316 2.544871 39 H 6.411976 4.488120 4.496153 2.343315 3.922854 40 H 6.935419 2.581013 2.606578 5.831134 4.981810 41 H 8.315984 5.190557 2.588100 4.773247 5.439628 42 H 5.661320 2.944518 5.835870 4.871685 2.129410 43 H 2.453881 6.796427 11.073644 6.086780 6.607565 44 H 7.963905 5.981782 6.605021 4.685687 3.126034 45 H 4.432967 8.691946 12.632990 6.992755 8.047717 46 H 4.894654 7.403094 10.085805 3.900451 6.063374 47 H 6.784591 10.851956 14.493272 8.464244 9.762339 48 H 7.113976 9.871684 12.354623 6.178105 8.226045 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029581 2.255001 0.000000 9 N 7.611177 10.902677 12.985785 0.000000 10 C 3.205331 2.970245 4.412377 10.351128 0.000000 11 C 2.485347 4.469580 5.834899 10.037403 1.556069 12 C 3.566355 2.425563 3.601389 10.410754 1.547609 13 C 4.643620 3.297731 4.153488 11.780604 1.531774 14 C 2.987994 5.397704 6.898542 10.049443 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078371 4.235224 12.891529 2.562598 17 C 5.449510 3.635231 4.542482 12.150162 2.549900 18 C 1.380016 6.078976 7.825408 6.863331 4.397175 19 C 6.835042 4.971992 4.698958 14.184702 3.855129 20 C 6.786623 4.604022 4.979433 13.503181 3.841003 21 C 6.079007 2.198654 1.320684 12.456287 3.526897 22 C 2.314559 6.480234 7.924087 7.766406 4.755469 23 C 7.359869 5.167323 5.032574 14.436655 4.321898 24 C 2.458056 6.843436 8.752853 5.388562 5.513374 25 C 6.515958 1.322263 1.354851 12.049944 4.072495 26 C 3.737743 8.043821 9.864767 4.831551 6.804792 27 C 2.835342 6.651593 8.744739 4.834893 5.564809 28 C 4.874568 8.926765 10.836567 3.508616 7.905918 29 C 4.219613 7.691467 9.824765 3.511105 6.863624 30 C 5.067176 8.769287 10.818347 2.596150 7.931464 31 C 6.471571 9.923988 11.998162 1.157623 9.260203 32 H 3.327837 4.937878 5.917124 10.937142 2.141790 33 H 3.002236 2.717942 4.206447 9.429647 2.157012 34 H 3.964597 3.301471 3.915741 11.013533 2.200143 35 H 2.736648 5.324756 7.090396 9.246031 2.805020 36 H 4.026043 5.483464 6.792543 11.004291 2.764260 37 H 3.218084 6.405808 7.851981 10.085269 3.493645 38 H 3.784056 2.055596 4.157065 9.697107 1.936053 39 H 5.210010 3.597037 4.929438 11.436035 2.718802 40 H 7.577491 5.771721 5.174031 15.033764 4.716347 41 H 7.525438 5.224026 5.630799 13.908308 4.716928 42 H 6.375693 3.225888 2.152638 13.012972 3.915725 43 H 3.356719 7.309270 8.648332 7.730728 5.766033 44 H 7.252695 2.101676 2.149233 12.298711 4.911064 45 H 4.091030 8.444792 10.107008 5.636525 7.095197 46 H 2.457831 5.881266 8.038452 5.657045 4.774011 47 H 5.840961 9.887204 11.734266 3.484614 8.890305 48 H 4.855242 7.832902 10.030399 3.488477 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879071 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865577 4.488804 17 C 3.540491 3.665219 1.395353 3.578470 4.884584 18 C 3.669232 4.397518 5.873517 4.266995 2.215828 19 C 4.443189 4.373029 2.449141 4.878725 5.823142 20 C 4.715148 4.820700 2.436212 4.643477 6.139189 21 C 4.799001 2.529502 3.432481 6.006856 5.383478 22 C 3.914182 4.486461 6.153447 4.777196 2.434962 23 C 5.054974 5.078534 2.790128 5.177283 6.507899 24 C 4.935173 5.536381 7.009760 5.305172 3.583005 25 C 5.598210 3.471376 4.013418 6.513583 6.174340 26 C 6.157037 6.686651 8.308595 6.563318 4.720356 27 C 5.212387 5.775198 7.007567 5.349921 4.119442 28 C 7.349313 7.819729 9.410522 7.634268 5.969770 29 C 6.575056 7.053773 8.279948 6.615460 5.505193 30 C 7.528947 7.979791 9.398253 7.657098 6.297704 31 C 8.912520 9.315666 10.705813 8.968468 7.718096 32 H 1.095536 2.816885 2.633988 2.162737 2.118227 33 H 2.857618 1.092954 3.454172 4.176290 2.632268 34 H 2.720487 1.090097 2.898701 4.205174 3.013696 35 H 2.156734 4.157000 3.525821 1.090357 2.726638 36 H 2.170214 4.240240 2.700904 1.092451 3.442055 37 H 2.163085 4.697357 4.015269 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754799 3.745028 39 H 3.719517 3.919084 2.131040 3.554149 4.901273 40 H 5.164357 5.043936 3.425742 5.676789 6.473861 41 H 5.594652 5.741799 3.423487 5.334118 6.994419 42 H 4.941557 2.862909 3.749497 6.235379 5.514697 43 H 4.949762 5.344543 7.149273 5.826935 3.494838 44 H 6.458271 4.454277 4.801510 7.240124 7.034438 45 H 6.335095 6.866004 8.578378 6.859871 4.841224 46 H 4.560326 5.158815 6.151018 4.602012 3.712578 47 H 8.289515 8.732476 10.400802 8.605195 6.867506 48 H 7.044914 7.487021 8.529252 6.954231 6.142276 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765457 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394189 4.197608 6.839870 4.125363 4.818409 22 C 6.637252 7.242008 1.368109 7.991666 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897039 7.742092 1.474970 9.246082 9.113566 25 C 4.527241 4.172341 7.361962 5.128026 4.806522 26 C 9.113395 9.103346 2.508848 10.476011 10.470329 27 C 8.079068 7.506730 2.481873 9.378414 8.881042 28 C 10.306376 10.094898 3.779219 11.661049 11.474073 29 C 9.400936 8.676628 3.761310 10.682302 10.038925 30 C 10.435758 9.905011 4.267205 11.755364 11.279627 31 C 11.788892 11.129908 5.705715 13.093351 12.493646 32 H 2.764007 3.827934 4.316423 3.978452 4.790750 33 H 4.121785 4.472366 3.626669 5.449166 5.724485 34 H 2.942636 4.214240 4.642626 4.232651 5.214968 35 H 4.577634 3.786324 4.055884 5.598630 4.952850 36 H 3.417962 2.943269 5.331437 4.193492 3.797781 37 H 4.595768 4.579255 4.296016 5.552208 5.533384 38 H 3.969429 2.874383 4.901457 5.023336 4.187873 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323687 4.700043 7.061371 3.989071 5.211914 43 H 7.551022 8.276482 2.211950 8.896365 9.535871 44 H 5.402238 4.693585 8.106443 5.875248 5.211944 45 H 9.239808 9.497023 2.735937 10.604696 10.837896 46 H 7.305308 6.537661 2.666694 8.560540 7.901797 47 H 11.245050 11.129999 4.657203 12.608251 12.507582 48 H 9.738727 8.759005 4.631821 10.965090 10.087384 21 22 23 24 25 21 C 0.000000 22 C 6.811429 0.000000 23 C 4.763892 8.815010 0.000000 24 C 7.894068 2.538501 9.762658 0.000000 25 C 2.088158 7.684527 5.228570 8.128320 0.000000 26 C 8.980058 3.028770 11.066722 1.400548 9.295039 27 C 8.047129 3.765221 9.704336 1.400289 7.931195 28 C 10.048117 4.410188 12.167558 2.421230 10.159153 29 C 9.221494 4.947474 10.938264 2.420435 8.923973 30 C 10.157307 5.207355 12.109945 2.792413 9.990655 31 C 11.415322 6.621862 13.386677 4.230941 11.103734 32 H 4.775954 4.234026 4.824280 5.696455 5.927214 33 H 3.249906 3.800400 6.104910 4.647098 3.886483 34 H 2.646204 4.410894 5.194183 5.927443 4.133392 35 H 6.317118 4.857266 5.723641 4.842783 6.503519 36 H 5.993571 5.800001 4.322668 6.365264 6.457603 37 H 6.880177 4.686018 5.939099 5.334321 7.534562 38 H 3.771905 5.611260 5.075618 5.596465 3.255616 39 H 4.695383 7.212746 3.374477 7.350510 4.263965 40 H 4.572105 8.505798 2.162048 9.972975 5.820641 41 H 5.659629 9.383925 2.139944 9.782496 5.328629 42 H 1.081186 6.830461 4.884139 8.231058 3.149098 43 H 7.528453 1.079716 9.783711 2.942531 8.467949 44 H 3.131976 8.537503 5.763358 8.743875 1.080287 45 H 9.133728 2.734608 11.312904 2.160692 9.671276 46 H 7.397621 4.023480 8.789971 2.144554 7.166152 47 H 10.926166 5.077211 13.163927 3.406425 11.098846 48 H 9.545817 5.889420 11.089662 3.405707 9.021137 26 27 28 29 30 26 C 0.000000 27 C 2.415698 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808798 6.143345 8.076550 7.522084 8.388423 33 H 5.755018 4.908992 6.846495 6.150360 7.016328 34 H 6.962514 6.385361 8.189887 7.704133 8.516581 35 H 6.162581 4.636092 7.099738 5.818016 6.952369 36 H 7.643263 6.328614 8.696061 7.561436 8.660597 37 H 6.466103 5.532099 7.557675 6.772056 7.691294 38 H 6.936979 5.226531 7.792172 6.311389 7.520284 39 H 8.741376 6.936256 9.624976 8.014160 9.302245 40 H 11.144681 10.212321 12.378206 11.543044 12.560927 41 H 11.163378 9.420723 12.093978 10.500045 11.792803 42 H 9.247393 8.547061 10.396128 9.777019 10.636685 43 H 2.923150 4.302704 4.254189 5.302113 5.282171 44 H 9.916555 8.402504 10.679049 9.285018 10.390038 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341169 0.000000 34 H 9.893773 2.573865 1.783483 0.000000 35 H 8.200749 3.061796 4.238083 4.687722 0.000000 36 H 9.943491 2.509400 4.736683 4.532751 1.778523 37 H 9.003760 2.491902 4.900982 4.835081 1.775137 38 H 8.697810 4.037875 2.548377 3.499531 3.434275 39 H 10.458439 4.277040 4.511727 4.671531 3.439438 40 H 13.925411 4.518386 6.127528 4.698696 6.488566 41 H 12.943057 5.762683 6.580695 6.223679 5.501806 42 H 11.942005 4.683726 3.643002 2.539143 6.703836 43 H 6.625253 5.171888 4.617359 5.172896 5.919776 44 H 11.413927 6.866895 4.775141 5.184956 7.118388 45 H 4.588771 6.832754 5.972438 6.974380 6.619844 46 H 4.605526 5.574603 4.396621 5.879926 3.792256 47 H 2.671226 8.955809 7.747445 9.034529 8.115558 48 H 2.672554 8.056056 6.631179 8.241820 6.046493 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791463 0.000000 39 H 3.052532 4.605681 2.415218 0.000000 40 H 5.022585 6.229385 5.996727 4.954909 0.000000 41 H 4.444062 6.216184 4.751087 2.506494 4.295011 42 H 6.219152 6.998046 4.581589 5.354671 4.198534 43 H 6.846021 5.664846 6.588542 8.267691 9.343627 44 H 7.141389 8.294938 3.774573 4.628964 6.596034 45 H 7.947531 6.666749 7.464442 9.247001 11.185445 46 H 5.504997 4.936329 4.299040 5.911050 9.446112 47 H 9.679199 8.465206 8.829133 10.685883 13.288401 48 H 7.813012 7.194255 6.398734 7.991259 11.882558 41 42 43 44 45 41 H 0.000000 42 H 6.138614 0.000000 43 H 10.425419 7.478753 0.000000 44 H 5.536386 4.164859 9.324060 0.000000 45 H 11.601789 9.278520 2.277347 10.372115 0.000000 46 H 8.396546 7.964889 4.766850 7.606894 4.292404 47 H 13.148100 11.227532 4.714397 11.628695 2.464816 48 H 10.444494 10.192796 6.321590 9.266693 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890444 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949929631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3378 2976. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000086 -0.000003025 -0.000001648 2 9 -0.000000035 -0.000002275 -0.000001249 3 9 0.000000193 0.000001193 -0.000001343 4 8 0.000000127 0.000001393 0.000000412 5 7 0.000000164 -0.000001114 0.000002419 6 7 0.000000347 -0.000000158 -0.000001235 7 7 -0.000000066 0.000000439 0.000003217 8 7 -0.000000401 -0.000001274 0.000003790 9 7 0.000000145 0.000002700 0.000001464 10 6 -0.000000143 0.000000063 -0.000000166 11 6 0.000000066 -0.000000446 -0.000001700 12 6 -0.000000299 -0.000001332 0.000000982 13 6 0.000000169 0.000000348 -0.000000446 14 6 0.000000255 0.000000999 -0.000002758 15 6 -0.000000253 -0.000001054 -0.000001165 16 6 -0.000000228 -0.000000881 -0.000000860 17 6 0.000000176 0.000001773 -0.000000276 18 6 0.000000018 -0.000001159 -0.000000754 19 6 0.000000353 -0.000000564 -0.000001059 20 6 0.000000036 0.000002091 -0.000000623 21 6 -0.000000489 -0.000001815 0.000002775 22 6 -0.000000111 -0.000002450 -0.000001159 23 6 -0.000000003 0.000000848 -0.000001225 24 6 -0.000000059 -0.000000279 -0.000000391 25 6 -0.000000328 0.000000104 0.000004027 26 6 -0.000000074 -0.000001133 -0.000000311 27 6 0.000000082 0.000001210 0.000000303 28 6 0.000000193 -0.000000248 -0.000000043 29 6 0.000000131 0.000002003 0.000000688 30 6 0.000000038 0.000001240 0.000000658 31 6 -0.000000298 0.000001658 0.000001319 32 1 0.000000087 -0.000001304 -0.000002256 33 1 -0.000000154 -0.000001336 0.000001353 34 1 -0.000000087 -0.000002375 0.000000461 35 1 0.000000220 0.000001877 -0.000002249 36 1 0.000000231 0.000001450 -0.000003007 37 1 0.000000251 0.000000628 -0.000003830 38 1 -0.000000050 0.000001478 0.000001433 39 1 0.000000133 0.000002737 -0.000000062 40 1 -0.000000009 -0.000001518 -0.000001651 41 1 0.000000171 0.000003254 -0.000000563 42 1 -0.000000219 -0.000002963 0.000002262 43 1 -0.000000144 -0.000003494 -0.000001056 44 1 -0.000000209 0.000000932 0.000004934 45 1 -0.000000072 -0.000002242 -0.000000826 46 1 0.000000066 0.000001815 0.000000245 47 1 -0.000000094 -0.000000924 0.000000026 48 1 0.000000089 0.000003132 0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000071 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= 3.23D-11 DEPred=-3.25D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28723 0.29127 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.04349695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135040D-03 Quartic linear search produced a step of -0.77411. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R6 1.83930 0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 -0.00000 0.00000 -0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A13 1.90911 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 -0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 0.00000 1.91284 A31 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 -0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 0.00000 2.16032 A42 2.12720 -0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 -0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 -0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 -0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 0.00000 -0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00683 D4 3.12540 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00000 0.00000 -2.87870 D6 -0.79972 0.00000 0.00000 -0.00000 0.00000 -0.79972 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.02915 -0.00000 -0.00002 -0.00000 -0.00002 3.02913 D9 0.01535 -0.00000 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D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02411 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 -0.00000 -0.00000 3.13626 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 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=-2.474180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575282 2.611110 2 9 0 -3.549014 -0.892823 1.752686 3 9 0 -6.948406 -0.977030 -1.461324 4 8 0 -0.786724 0.285425 -1.240535 5 7 0 -2.176571 2.001761 0.771953 6 7 0 1.562166 -1.048766 0.241943 7 7 0 -1.970191 2.735660 -0.340507 8 7 0 -3.793241 3.475016 0.761705 9 7 0 8.674540 0.822550 -1.718243 10 6 0 -1.503633 -0.190091 -0.129150 11 6 0 -0.871358 -1.552363 0.278025 12 6 0 -1.367114 0.826947 1.029336 13 6 0 -2.977649 -0.400926 -0.488535 14 6 0 -0.777683 -2.496311 -0.923306 15 6 0 0.491059 -1.368097 0.895005 16 6 0 -3.933644 -0.747347 0.463658 17 6 0 -3.427258 -0.257164 -1.801621 18 6 0 2.658343 -0.942791 1.073574 19 6 0 -5.271763 -0.946245 0.173250 20 6 0 -4.761809 -0.448904 -2.146726 21 6 0 -3.273801 2.445883 1.406122 22 6 0 2.401162 -1.189164 2.394513 23 6 0 -5.660471 -0.789923 -1.148809 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963029 3.608052 -0.300684 26 6 0 5.147293 -0.667904 1.228104 27 6 0 4.015775 -0.122126 -0.835242 28 6 0 6.361365 -0.307425 0.665613 29 6 0 5.226183 0.239274 -1.407629 30 6 0 6.402984 0.149094 -0.656883 31 6 0 7.661386 0.522240 -1.245566 32 1 0 -1.530176 -1.985196 1.038822 33 1 0 -0.318852 1.128052 1.100277 34 1 0 -1.690826 0.404715 1.980778 35 1 0 -0.106673 -2.071767 -1.670559 36 1 0 -1.762970 -2.646169 -1.370746 37 1 0 -0.385892 -3.465415 -0.607125 38 1 0 -1.007180 1.226943 -1.351382 39 1 0 -2.700791 0.003003 -2.562547 40 1 0 -5.980664 -1.210157 0.947695 41 1 0 -5.109339 -0.338287 -3.166639 42 1 0 -3.640999 1.995460 2.317850 43 1 0 3.078619 -1.157036 3.234636 44 1 0 -3.084643 4.365033 -1.061743 45 1 0 5.127623 -1.037427 2.247900 46 1 0 3.095201 -0.057292 -1.403582 47 1 0 7.278738 -0.382208 1.238585 48 1 0 5.267625 0.592336 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542652 4.240033 6.293558 0.000000 5 N 4.969733 3.350232 6.052367 2.987908 0.000000 6 N 2.561670 5.332056 8.679637 3.081411 4.854357 7 N 5.886809 4.476609 6.310541 2.866059 1.348616 8 N 7.035485 4.485500 5.892168 4.818880 2.187283 9 N 9.349406 12.822056 15.728348 9.488531 11.195455 10 C 3.804280 2.866831 5.660345 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566911 2.870807 6.372483 2.404664 1.449709 13 C 4.982553 2.364634 4.128575 2.415933 2.829039 14 C 3.956149 4.172814 6.377734 2.799781 5.006341 15 C 1.746748 4.157366 7.813505 2.987874 4.299690 16 C 5.211776 1.353031 3.584286 3.724781 3.277186 17 C 6.212557 3.612753 3.610054 2.753478 3.645580 18 C 2.536693 6.244595 9.935618 4.328060 5.669017 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362220 4.107718 2.351574 4.142671 4.605205 21 C 5.809630 3.367908 5.782846 4.225863 1.342880 22 C 1.716806 5.992025 10.115676 5.054761 5.811226 23 C 7.466646 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622743 11.090073 5.126005 6.662998 25 C 7.005416 4.981725 6.184925 4.081602 2.085482 26 C 4.705203 8.715017 12.394939 6.497351 7.808595 27 C 4.970297 8.032271 11.015268 4.836772 6.740855 28 C 6.079880 9.986993 13.495267 7.421593 8.845337 29 C 6.288640 9.395388 12.235314 6.015406 7.915662 30 C 6.759823 10.292418 13.422924 7.214647 8.892846 31 C 8.194243 11.690380 14.688104 8.451430 10.151096 32 H 2.793711 2.403869 6.051805 3.302107 4.047824 33 H 3.273672 3.865685 7.412433 2.531467 2.079010 34 H 3.199750 2.277826 6.434239 3.347908 2.061010 35 H 4.393193 4.995820 6.931922 2.490732 5.181117 36 H 4.824828 4.002499 5.448208 3.092613 5.134733 37 H 3.899068 4.710868 7.070241 3.825007 5.915945 38 H 5.158964 4.537572 6.337803 0.973316 2.544871 39 H 6.411975 4.488120 4.496153 2.343316 3.922847 40 H 6.935426 2.581013 2.606578 5.831134 4.981810 41 H 8.315987 5.190557 2.588100 4.773247 5.439620 42 H 5.661322 2.944495 5.835820 4.871674 2.129410 43 H 2.453881 6.796434 11.073648 6.086767 6.607558 44 H 7.963894 5.981780 6.604996 4.685680 3.126034 45 H 4.432968 8.691961 12.632991 6.992755 8.047753 46 H 4.894652 7.403089 10.085797 3.900434 6.063351 47 H 6.784592 10.851969 14.493273 8.464245 9.762372 48 H 7.113974 9.871682 12.354614 6.178094 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611177 10.902680 12.985811 0.000000 10 C 3.205333 2.970247 4.412362 10.351129 0.000000 11 C 2.485347 4.469582 5.834886 10.037403 1.556069 12 C 3.566366 2.425563 3.601388 10.410764 1.547609 13 C 4.643621 3.297734 4.153458 11.780602 1.531774 14 C 2.987990 5.397708 6.898522 10.049442 2.544865 15 C 1.294501 4.942171 6.467514 8.865515 2.532861 16 C 5.508533 4.078377 4.235197 12.891530 2.562597 17 C 5.449508 3.635230 4.542440 12.150154 2.549900 18 C 1.380016 6.078976 7.825421 6.863330 4.397175 19 C 6.835043 4.971996 4.698921 14.184701 3.855128 20 C 6.786622 4.604021 4.979382 13.503172 3.841003 21 C 6.079018 2.198654 1.320684 12.456312 3.526884 22 C 2.314560 6.480224 7.924094 7.766403 4.755466 23 C 7.359869 5.167325 5.032525 14.436650 4.321898 24 C 2.458056 6.843439 8.752872 5.388561 5.513375 25 C 6.515964 1.322263 1.354851 12.049958 4.072487 26 C 3.737740 8.043840 9.864809 4.831551 6.804797 27 C 2.835346 6.651579 8.744736 4.834893 5.564805 28 C 4.874566 8.926783 10.836610 3.508616 7.905922 29 C 4.219616 7.691456 9.824768 3.511104 6.863621 30 C 5.067176 8.769292 10.818371 2.596150 7.931465 31 C 6.471571 9.923993 11.998188 1.157623 9.260204 32 H 3.327837 4.937879 5.917109 10.937142 2.141791 33 H 3.002250 2.717937 4.206454 9.429660 2.157012 34 H 3.964608 3.301471 3.915742 11.013544 2.200144 35 H 2.736643 5.324762 7.090380 9.246029 2.805020 36 H 4.026039 5.483468 6.792515 11.004289 2.764260 37 H 3.218080 6.405812 7.851963 10.085269 3.493645 38 H 3.784056 2.055598 4.157055 9.697104 1.936053 39 H 5.210008 3.597033 4.929399 11.436024 2.718803 40 H 7.577494 5.771727 5.173998 15.033766 4.716347 41 H 7.525436 5.224023 5.630744 13.908296 4.716928 42 H 6.375706 3.225888 2.152638 13.013003 3.915709 43 H 3.356719 7.309255 8.648338 7.730724 5.766028 44 H 7.252700 2.101676 2.149233 12.298722 4.911056 45 H 4.091024 8.444821 10.107064 5.636526 7.095203 46 H 2.457838 5.881233 8.038427 5.657045 4.774001 47 H 5.840958 9.887230 11.734322 3.484614 8.890312 48 H 4.855246 7.832880 10.030387 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397525 5.873517 4.266993 2.215827 19 C 4.443188 4.373029 2.449141 4.878718 5.823144 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798990 2.529501 3.432455 6.006839 5.383479 22 C 3.914182 4.486459 6.153446 4.777198 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536391 7.009760 5.305170 3.583005 25 C 5.598203 3.471375 4.013403 6.513574 6.174338 26 C 6.157034 6.686672 8.308598 6.563306 4.720354 27 C 5.212390 5.775196 7.007562 5.349931 4.119445 28 C 7.349311 7.819749 9.410525 7.634258 5.969769 29 C 6.575059 7.053773 8.279943 6.615468 5.505194 30 C 7.528948 7.979801 9.398251 7.657097 6.297704 31 C 8.912521 9.315677 10.705811 8.968467 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898703 4.205174 3.013700 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440771 2.697630 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901273 40 H 5.164356 5.043937 3.425743 5.676781 6.473864 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941543 2.862909 3.749466 6.235357 5.514699 43 H 4.949763 5.344537 7.149272 5.826939 3.494838 44 H 6.458265 4.454275 4.801497 7.240115 7.034435 45 H 6.335088 6.866032 8.578383 6.859850 4.841219 46 H 4.560332 5.158800 6.151008 4.602034 3.712582 47 H 8.289511 8.732502 10.400806 8.605180 6.867504 48 H 7.044919 7.487015 8.529245 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765454 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394163 4.197574 6.839884 4.125331 4.818370 22 C 6.637256 7.242006 1.368108 7.991671 8.513460 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742088 1.474970 9.246083 9.113562 25 C 4.527230 4.172316 7.361968 5.128011 4.806493 26 C 9.113402 9.103344 2.508847 10.476016 10.470326 27 C 8.079066 7.506722 2.481873 9.378411 8.881034 28 C 10.306382 10.094895 3.779219 11.661054 11.474069 29 C 9.400934 8.676620 3.761310 10.682299 10.038917 30 C 10.435760 9.905005 4.267204 11.755364 11.279620 31 C 11.788894 11.129901 5.705714 13.093351 12.493638 32 H 2.764008 3.827941 4.316423 3.978455 4.790758 33 H 4.121786 4.472363 3.626678 5.449166 5.724482 34 H 2.942639 4.214241 4.642635 4.232654 5.214968 35 H 4.577627 3.786323 4.055880 5.598623 4.952848 36 H 3.417951 2.943272 5.331435 4.193482 3.797783 37 H 4.595761 4.579258 4.296015 5.552201 5.533387 38 H 3.969430 2.874381 4.901451 5.023337 4.187872 39 H 3.352740 1.083720 6.544938 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323651 4.700005 7.061391 3.989027 5.211869 43 H 7.551026 8.276479 2.211950 8.896370 9.535870 44 H 5.402228 4.693561 8.106445 5.875234 5.211915 45 H 9.239817 9.497022 2.735936 10.604703 10.837895 46 H 7.305301 6.537649 2.666694 8.560533 7.901786 47 H 11.245058 11.129997 4.657203 12.608257 12.507580 48 H 9.738723 8.758994 4.631821 10.965084 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763854 8.815013 0.000000 24 C 7.894089 2.538500 9.762657 0.000000 25 C 2.088158 7.684524 5.228546 8.128330 0.000000 26 C 8.980099 3.028771 11.066723 1.400548 9.295069 27 C 8.047130 3.765218 9.704330 1.400289 7.931184 28 C 10.048157 4.410189 12.167558 2.421230 10.159183 29 C 9.221499 4.947470 10.938257 2.420434 8.923967 30 C 10.157332 5.207353 12.109941 2.792413 9.990668 31 C 11.415348 6.621860 13.386673 4.230940 11.103748 32 H 4.775939 4.234027 4.824287 5.696455 5.927206 33 H 3.249914 3.800396 6.104908 4.647110 3.886485 34 H 2.646205 4.410896 5.194184 5.927455 4.133392 35 H 6.317105 4.857266 5.723636 4.842779 6.503512 36 H 5.993546 5.800003 4.322663 6.365261 6.457589 37 H 6.880162 4.686024 5.939097 5.334319 7.534553 38 H 3.771897 5.611248 5.075618 5.596460 3.255609 39 H 4.695352 7.212741 3.374477 7.350503 4.263938 40 H 4.572077 8.505806 2.162048 9.972979 5.820628 41 H 5.659588 9.383924 2.139944 9.782490 5.328596 42 H 1.081186 6.830477 4.884091 8.231083 3.149098 43 H 7.528461 1.079716 9.783714 2.942529 8.467943 44 H 3.131976 8.537498 5.763335 8.743882 1.080287 45 H 9.133781 2.734613 11.312907 2.160692 9.671319 46 H 7.397601 4.023475 8.789963 2.144554 7.166120 47 H 10.926218 5.077213 13.163928 3.406425 11.098887 48 H 9.545810 5.889416 11.089653 3.405707 9.021117 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388423 33 H 5.755044 4.908989 6.846519 6.150361 7.016341 34 H 6.962536 6.385361 8.189908 7.704135 8.516593 35 H 6.162567 4.636101 7.099726 5.818024 6.952366 36 H 7.643251 6.328622 8.696051 7.561443 8.660595 37 H 6.466085 5.532115 7.557661 6.772069 7.691292 38 H 6.936983 5.226516 7.792176 6.311377 7.520281 39 H 8.741371 6.936246 9.624970 8.014149 9.302237 40 H 11.144688 10.212320 12.378213 11.543042 12.560930 41 H 11.163373 9.420714 12.093971 10.500034 11.792794 42 H 9.247438 8.547067 10.396174 9.777029 10.636714 43 H 2.923154 4.302697 4.254191 5.302106 5.282167 44 H 9.916583 8.402490 10.679077 9.285007 10.390049 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341167 0.000000 34 H 9.893785 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238088 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532749 1.778523 37 H 9.003759 2.491902 4.900985 4.835081 1.775137 38 H 8.697807 4.037876 2.548374 3.499531 3.434279 39 H 10.458430 4.277047 4.511723 4.671531 3.439442 40 H 13.925413 4.518388 6.127529 4.698699 6.488558 41 H 12.943046 5.762692 6.580690 6.223679 5.501806 42 H 11.942035 4.683707 3.643012 2.539145 6.703819 43 H 6.625249 5.171890 4.617350 5.172895 5.919777 44 H 11.413939 6.866888 4.775141 5.184956 7.118381 45 H 4.588771 6.832747 5.972473 6.974409 6.619821 46 H 4.605526 5.574609 4.396602 5.879915 3.792280 47 H 2.671226 8.955805 7.747476 9.034555 8.115542 48 H 2.672554 8.056061 6.631172 8.241816 6.046509 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052542 4.605688 2.415215 0.000000 40 H 5.022573 6.229376 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506494 4.295010 42 H 6.219120 6.998025 4.581580 5.354638 4.198493 43 H 6.846024 5.664854 6.588526 8.267684 9.343636 44 H 7.141376 8.294929 3.774566 4.628937 6.596023 45 H 7.947511 6.666719 7.464450 9.246997 11.185455 46 H 5.505015 4.936360 4.299014 5.911037 9.446106 47 H 9.679184 8.465185 8.829141 10.685878 13.288410 48 H 7.813026 7.194278 6.398716 7.991246 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138568 0.000000 43 H 10.425417 7.478769 0.000000 44 H 5.536352 4.164859 9.324050 0.000000 45 H 11.601785 9.278579 2.277360 10.372156 0.000000 46 H 8.396535 7.964875 4.766841 7.606858 4.292403 47 H 13.148094 11.227589 4.714401 11.628735 2.464817 48 H 10.444481 10.192794 6.321581 9.266668 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959463549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3086 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 494 441. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000003 -0.000003011 -0.000001626 2 9 -0.000000020 -0.000002278 -0.000001084 3 9 0.000000161 0.000001169 -0.000001358 4 8 0.000000028 0.000001387 0.000000391 5 7 -0.000000341 -0.000001156 0.000002176 6 7 -0.000000035 -0.000000077 -0.000001030 7 7 -0.000000223 0.000000276 0.000003063 8 7 -0.000000355 -0.000001212 0.000003919 9 7 0.000000045 0.000002574 0.000001524 10 6 0.000000052 0.000000049 -0.000000230 11 6 0.000000146 -0.000000489 -0.000001675 12 6 -0.000000122 -0.000001264 0.000001027 13 6 0.000000131 0.000000360 -0.000000442 14 6 0.000000248 0.000001024 -0.000002747 15 6 0.000000024 -0.000001000 -0.000001437 16 6 -0.000000045 -0.000000827 -0.000000910 17 6 0.000000053 0.000001769 -0.000000427 18 6 0.000000005 -0.000001068 -0.000000848 19 6 0.000000022 -0.000000590 -0.000001252 20 6 0.000000126 0.000002093 -0.000000607 21 6 -0.000000198 -0.000001781 0.000002983 22 6 -0.000000060 -0.000002620 -0.000001056 23 6 0.000000129 0.000000889 -0.000001135 24 6 0.000000023 -0.000000313 -0.000000321 25 6 -0.000000092 0.000000135 0.000003995 26 6 -0.000000027 -0.000001006 -0.000000292 27 6 0.000000064 0.000001134 0.000000194 28 6 0.000000064 -0.000000282 0.000000018 29 6 0.000000161 0.000001982 0.000000670 30 6 -0.000000013 0.000001175 0.000000653 31 6 -0.000000092 0.000001890 0.000001198 32 1 0.000000046 -0.000001326 -0.000002259 33 1 -0.000000153 -0.000001293 0.000001437 34 1 -0.000000166 -0.000002422 0.000000492 35 1 0.000000204 0.000001872 -0.000002246 36 1 0.000000237 0.000001433 -0.000003002 37 1 0.000000262 0.000000654 -0.000003856 38 1 -0.000000009 0.000001436 0.000001477 39 1 0.000000124 0.000002717 -0.000000013 40 1 0.000000026 -0.000001525 -0.000001588 41 1 0.000000195 0.000003240 -0.000000520 42 1 -0.000000260 -0.000002950 0.000002214 43 1 -0.000000090 -0.000003526 -0.000001025 44 1 -0.000000257 0.000000974 0.000004943 45 1 -0.000000072 -0.000002211 -0.000000795 46 1 0.000000053 0.000001797 0.000000220 47 1 -0.000000076 -0.000000908 0.000000067 48 1 0.000000078 0.000003105 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001447 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 0.000000033 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= -1.50D-11 DEPred=-2.47D-11 R= 6.07D-01 Trust test= 6.07D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.47146938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99135044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.423420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742419 -1.575306 2.611101 2 9 0 -3.549011 -0.892821 1.752686 3 9 0 -6.948412 -0.977032 -1.461314 4 8 0 -0.786729 0.285423 -1.240544 5 7 0 -2.176566 2.001760 0.771950 6 7 0 1.562163 -1.048764 0.241939 7 7 0 -1.970193 2.735655 -0.340513 8 7 0 -3.793218 3.475035 0.761725 9 7 0 8.674538 0.822561 -1.718233 10 6 0 -1.503635 -0.190093 -0.129157 11 6 0 -0.871359 -1.552367 0.278016 12 6 0 -1.367111 0.826943 1.029329 13 6 0 -2.977652 -0.400927 -0.488537 14 6 0 -0.777685 -2.496311 -0.923318 15 6 0 0.491056 -1.368103 0.894997 16 6 0 -3.933644 -0.747345 0.463660 17 6 0 -3.427264 -0.257168 -1.801623 18 6 0 2.658340 -0.942796 1.073572 19 6 0 -5.271764 -0.946244 0.173255 20 6 0 -4.761816 -0.448908 -2.146724 21 6 0 -3.273780 2.445896 1.406135 22 6 0 2.401159 -1.189184 2.394508 23 6 0 -5.660475 -0.789924 -1.148803 24 6 0 3.961475 -0.574991 0.488683 25 6 0 -2.963019 3.608060 -0.300677 26 6 0 5.147286 -0.667874 1.228116 27 6 0 4.015778 -0.122151 -0.835249 28 6 0 6.361358 -0.307392 0.665627 29 6 0 5.226186 0.239252 -1.407633 30 6 0 6.402982 0.149100 -0.656877 31 6 0 7.661384 0.522249 -1.245558 32 1 0 -1.530179 -1.985202 1.038811 33 1 0 -0.318848 1.128046 1.100270 34 1 0 -1.690823 0.404711 1.980772 35 1 0 -0.106674 -2.071765 -1.670569 36 1 0 -1.762971 -2.646168 -1.370759 37 1 0 -0.385893 -3.465416 -0.607139 38 1 0 -1.007184 1.226941 -1.351389 39 1 0 -2.700799 0.002998 -2.562550 40 1 0 -5.980662 -1.210155 0.947703 41 1 0 -5.109348 -0.338292 -3.166636 42 1 0 -3.640971 1.995479 2.317869 43 1 0 3.078616 -1.157068 3.234632 44 1 0 -3.084636 4.365041 -1.061735 45 1 0 5.127613 -1.037375 2.247921 46 1 0 3.095207 -0.057338 -1.403597 47 1 0 7.278727 -0.382153 1.238608 48 1 0 5.267631 0.592295 -2.431974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723037 4.678976 0.000000 4 O 4.542661 4.240033 6.293558 0.000000 5 N 4.969743 3.350230 6.052369 2.987907 0.000000 6 N 2.561670 5.332052 8.679637 3.081413 4.854349 7 N 5.886821 4.476604 6.310539 2.866056 1.348616 8 N 7.035491 4.485511 5.892202 4.818888 2.187283 9 N 9.349407 12.822050 15.728354 9.488534 11.195445 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347192 2.385509 3.818291 12 C 3.566919 2.870805 6.372484 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829040 14 C 3.956145 4.172820 6.377736 2.799778 5.006340 15 C 1.746747 4.157363 7.813503 2.987878 4.299689 16 C 5.211773 1.353031 3.584286 3.724781 3.277185 17 C 6.212557 3.612753 3.610054 2.753478 3.645583 18 C 2.536694 6.244589 9.935617 4.328066 5.669012 19 C 6.519908 2.337806 2.341775 4.861211 4.316180 20 C 7.362219 4.107718 2.351574 4.142671 4.605208 21 C 5.809635 3.367919 5.782873 4.225870 1.342880 22 C 1.716806 5.992019 10.115674 5.054770 5.811230 23 C 7.466643 3.589917 1.338452 4.991812 4.860083 24 C 3.983417 7.622737 11.090075 5.126010 6.662990 25 C 7.005426 4.981728 6.184942 4.081605 2.085482 26 C 4.705202 8.715007 12.394939 6.497352 7.808575 27 C 4.970298 8.032270 11.015273 4.836781 6.740861 28 C 6.079880 9.986983 13.495268 7.421594 8.845317 29 C 6.288642 9.395387 12.235320 6.015413 7.915665 30 C 6.759824 10.292412 13.422928 7.214651 8.892836 31 C 8.194244 11.690374 14.688108 8.451433 10.151086 32 H 2.793709 2.403871 6.051799 3.302107 4.047826 33 H 3.273684 3.865682 7.412434 2.531469 2.079010 34 H 3.199757 2.277823 6.434237 3.347908 2.061009 35 H 4.393191 4.995825 6.931926 2.490729 5.181115 36 H 4.824824 4.002508 5.448211 3.092609 5.134733 37 H 3.899060 4.710874 7.070242 3.825005 5.915945 38 H 5.158975 4.537571 6.337804 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922850 40 H 6.935420 2.581013 2.606578 5.831134 4.981810 41 H 8.315986 5.190557 2.588100 4.773247 5.439624 42 H 5.661324 2.944515 5.835856 4.871682 2.129410 43 H 2.453881 6.796428 11.073645 6.086778 6.607567 44 H 7.963905 5.981782 6.605011 4.685683 3.126034 45 H 4.432967 8.691948 12.632990 6.992755 8.047724 46 H 4.894654 7.403093 10.085804 3.900448 6.063372 47 H 6.784591 10.851957 14.493272 8.464244 9.762345 48 H 7.113975 9.871683 12.354621 6.178103 8.226044 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902676 12.985790 0.000000 10 C 3.205331 2.970244 4.412372 10.351127 0.000000 11 C 2.485347 4.469580 5.834895 10.037403 1.556069 12 C 3.566357 2.425563 3.601388 10.410755 1.547609 13 C 4.643620 3.297731 4.153478 11.780603 1.531774 14 C 2.987994 5.397704 6.898535 10.049444 2.544864 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508531 4.078372 4.235216 12.891529 2.562597 17 C 5.449510 3.635228 4.542467 12.150160 2.549900 18 C 1.380016 6.078976 7.825412 6.863331 4.397175 19 C 6.835041 4.971992 4.698947 14.184701 3.855128 20 C 6.786623 4.604019 4.979416 13.503179 3.841003 21 C 6.079009 2.198654 1.320684 12.456292 3.526894 22 C 2.314559 6.480233 7.924092 7.766405 4.755469 23 C 7.359869 5.167322 5.032558 14.436654 4.321898 24 C 2.458056 6.843437 8.752858 5.388561 5.513374 25 C 6.515958 1.322263 1.354851 12.049946 4.072492 26 C 3.737743 8.043824 9.864777 4.831550 6.804793 27 C 2.835343 6.651591 8.744740 4.834893 5.564809 28 C 4.874567 8.926768 10.836577 3.508616 7.905918 29 C 4.219613 7.691465 9.824767 3.511104 6.863623 30 C 5.067176 8.769287 10.818353 2.596150 7.931464 31 C 6.471570 9.923988 11.998168 1.157623 9.260203 32 H 3.327837 4.937877 5.917120 10.937142 2.141791 33 H 3.002239 2.717940 4.206449 9.429649 2.157012 34 H 3.964599 3.301471 3.915741 11.013535 2.200143 35 H 2.736647 5.324757 7.090391 9.246031 2.805020 36 H 4.026042 5.483463 6.792533 11.004291 2.764260 37 H 3.218084 6.405808 7.851975 10.085271 3.493645 38 H 3.784055 2.055595 4.157061 9.697105 1.936053 39 H 5.210011 3.597033 4.929424 11.436033 2.718803 40 H 7.577491 5.771723 5.174022 15.033764 4.716347 41 H 7.525438 5.224023 5.630779 13.908306 4.716928 42 H 6.375696 3.225888 2.152638 13.012979 3.915721 43 H 3.356720 7.309270 8.648338 7.730727 5.766033 44 H 7.252695 2.101676 2.149233 12.298712 4.911060 45 H 4.091029 8.444797 10.107019 5.636525 7.095198 46 H 2.457832 5.881261 8.038450 5.657045 4.774010 47 H 5.840960 9.887207 11.734278 3.484613 8.890306 48 H 4.855243 7.832899 10.030398 3.488476 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171768 3.063570 1.393056 3.865575 4.488804 17 C 3.540492 3.665218 1.395354 3.578471 4.884585 18 C 3.669232 4.397520 5.873517 4.266995 2.215827 19 C 4.443188 4.373028 2.449141 4.878722 5.823141 20 C 4.715149 4.820698 2.436212 4.643478 6.139190 21 C 4.798998 2.529502 3.432474 6.006851 5.383479 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054974 5.078533 2.790128 5.177282 6.507899 24 C 4.935173 5.536384 7.009760 5.305172 3.583005 25 C 5.598207 3.471375 4.013412 6.513579 6.174339 26 C 6.157037 6.686655 8.308596 6.563316 4.720356 27 C 5.212388 5.775199 7.007566 5.349923 4.119443 28 C 7.349313 7.819733 9.410523 7.634267 5.969770 29 C 6.575057 7.053774 8.279947 6.615461 5.505193 30 C 7.528948 7.979793 9.398252 7.657099 6.297704 31 C 8.912520 9.315668 10.705812 8.968468 7.718096 32 H 1.095536 2.816885 2.633989 2.162737 2.118227 33 H 2.857619 1.092954 3.454172 4.176291 2.632270 34 H 2.720488 1.090097 2.898701 4.205174 3.013698 35 H 2.156734 4.157001 3.525821 1.090357 2.726637 36 H 2.170214 4.240239 2.700902 1.092451 3.442055 37 H 2.163085 4.697357 4.015268 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754800 3.745027 39 H 3.719519 3.919083 2.131040 3.554152 4.901274 40 H 5.164356 5.043936 3.425742 5.676786 6.473861 41 H 5.594654 5.741798 3.423487 5.334119 6.994420 42 H 4.941554 2.862909 3.749489 6.235373 5.514698 43 H 4.949762 5.344544 7.149274 5.826935 3.494838 44 H 6.458269 4.454276 4.801504 7.240119 7.034437 45 H 6.335094 6.866009 8.578379 6.859868 4.841223 46 H 4.560327 5.158814 6.151016 4.602016 3.712579 47 H 8.289514 8.732481 10.400802 8.605194 6.867506 48 H 7.044915 7.487021 8.529251 6.954234 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623024 6.765457 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394182 4.197597 6.839874 4.125354 4.818397 22 C 6.637253 7.242009 1.368109 7.991667 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897040 7.742092 1.474970 9.246082 9.113565 25 C 4.527237 4.172331 7.361964 5.128021 4.806511 26 C 9.113396 9.103346 2.508848 10.476011 10.470329 27 C 8.079068 7.506729 2.481874 9.378414 8.881041 28 C 10.306377 10.094898 3.779219 11.661050 11.474072 29 C 9.400936 8.676627 3.761310 10.682301 10.038924 30 C 10.435758 9.905010 4.267205 11.755364 11.279626 31 C 11.788892 11.129907 5.705714 13.093350 12.493644 32 H 2.764006 3.827936 4.316423 3.978452 4.790752 33 H 4.121785 4.472365 3.626672 5.449166 5.724484 34 H 2.942636 4.214240 4.642629 4.232651 5.214967 35 H 4.577632 3.786325 4.055882 5.598628 4.952851 36 H 3.417958 2.943270 5.331437 4.193488 3.797782 37 H 4.595765 4.579256 4.296016 5.552205 5.533385 38 H 3.969430 2.874383 4.901455 5.023337 4.187874 39 H 3.352740 1.083720 6.544943 3.872409 2.150563 40 H 2.153782 3.871281 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323678 4.700032 7.061377 3.989059 5.211901 43 H 7.551023 8.276482 2.211950 8.896366 9.535872 44 H 5.402234 4.693574 8.106444 5.875243 5.211932 45 H 9.239809 9.497023 2.735937 10.604696 10.837896 46 H 7.305306 6.537659 2.666694 8.560539 7.901796 47 H 11.245051 11.129999 4.657203 12.608251 12.507582 48 H 9.738727 8.759003 4.631821 10.965089 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811434 0.000000 23 C 4.763880 8.815011 0.000000 24 C 7.894074 2.538501 9.762658 0.000000 25 C 2.088158 7.684529 5.228561 8.128322 0.000000 26 C 8.980067 3.028770 11.066722 1.400548 9.295045 27 C 8.047131 3.765221 9.704335 1.400289 7.931194 28 C 10.048126 4.410188 12.167558 2.421230 10.159159 29 C 9.221496 4.947473 10.938263 2.420435 8.923973 30 C 10.157313 5.207355 12.109944 2.792413 9.990658 31 C 11.415328 6.621862 13.386676 4.230940 11.103736 32 H 4.775950 4.234026 4.824281 5.696455 5.927211 33 H 3.249908 3.800402 6.104909 4.647101 3.886484 34 H 2.646204 4.410896 5.194182 5.927446 4.133392 35 H 6.317114 4.857266 5.723641 4.842782 6.503516 36 H 5.993563 5.800002 4.322666 6.365264 6.457597 37 H 6.880173 4.686020 5.939097 5.334322 7.534558 38 H 3.771902 5.611258 5.075619 5.596463 3.255612 39 H 4.695372 7.212746 3.374477 7.350510 4.263954 40 H 4.572098 8.505799 2.162048 9.972975 5.820637 41 H 5.659616 9.383926 2.139944 9.782496 5.328616 42 H 1.081186 6.830468 4.884125 8.231064 3.149098 43 H 7.528458 1.079716 9.783712 2.942530 8.467951 44 H 3.131976 8.537504 5.763349 8.743877 1.080287 45 H 9.133739 2.734609 11.312905 2.160692 9.671284 46 H 7.397619 4.023479 8.789970 2.144554 7.166148 47 H 10.926176 5.077211 13.163927 3.406425 11.098854 48 H 9.545817 5.889420 11.089661 3.405707 9.021135 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522084 8.388423 33 H 5.755024 4.908993 6.846499 6.150361 7.016331 34 H 6.962518 6.385362 8.189891 7.704134 8.516584 35 H 6.162579 4.636094 7.099736 5.818018 6.952368 36 H 7.643261 6.328615 8.696060 7.561437 8.660597 37 H 6.466102 5.532103 7.557674 6.772060 7.691295 38 H 6.936978 5.226528 7.792172 6.311386 7.520282 39 H 8.741376 6.936255 9.624975 8.014158 9.302244 40 H 11.144682 10.212321 12.378207 11.543043 12.560927 41 H 11.163378 9.420722 12.093977 10.500044 11.792802 42 H 9.247403 8.547064 10.396138 9.777022 10.636692 43 H 2.923150 4.302703 4.254189 5.302112 5.282170 44 H 9.916561 8.402503 10.679054 9.285017 10.390041 45 H 1.084859 3.402903 2.135100 3.873315 3.387054 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339905 3.341169 0.000000 34 H 9.893776 2.573865 1.783483 0.000000 35 H 8.200748 3.061796 4.238084 4.687723 0.000000 36 H 9.943491 2.509401 4.736683 4.532750 1.778523 37 H 9.003762 2.491902 4.900983 4.835081 1.775137 38 H 8.697808 4.037876 2.548375 3.499531 3.434277 39 H 10.458438 4.277042 4.511726 4.671531 3.439441 40 H 13.925410 4.518385 6.127528 4.698696 6.488564 41 H 12.943055 5.762685 6.580693 6.223678 5.501808 42 H 11.942012 4.683722 3.643005 2.539144 6.703832 43 H 6.625252 5.171888 4.617360 5.172898 5.919775 44 H 11.413929 6.866892 4.775141 5.184956 7.118385 45 H 4.588770 6.832753 5.972444 6.974385 6.619840 46 H 4.605526 5.574604 4.396619 5.879926 3.792259 47 H 2.671226 8.955809 7.747451 9.034533 8.115556 48 H 2.672554 8.056057 6.631179 8.241820 6.046495 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791464 0.000000 39 H 3.052535 4.605684 2.415218 0.000000 40 H 5.022581 6.229381 5.996728 4.954909 0.000000 41 H 4.444064 6.216185 4.751087 2.506494 4.295011 42 H 6.219143 6.998041 4.581586 5.354661 4.198524 43 H 6.846021 5.664848 6.588539 8.267691 9.343628 44 H 7.141382 8.294934 3.774569 4.628951 6.596030 45 H 7.947528 6.666746 7.464442 9.247001 11.185446 46 H 5.504999 4.936335 4.299036 5.911049 9.446111 47 H 9.679197 8.465205 8.829133 10.685882 13.288402 48 H 7.813014 7.194260 6.398730 7.991258 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138600 0.000000 43 H 10.425420 7.478760 0.000000 44 H 5.536372 4.164859 9.324061 0.000000 45 H 11.601789 9.278532 2.277348 10.372123 0.000000 46 H 8.396545 7.964889 4.766849 7.606889 4.292404 47 H 13.148099 11.227544 4.714397 11.628702 2.464816 48 H 10.444493 10.192798 6.321589 9.266689 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890447 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953051962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 820 244. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000086 -0.000002942 -0.000001625 2 9 -0.000000078 -0.000002266 -0.000001202 3 9 0.000000152 0.000001180 -0.000001365 4 8 0.000000103 0.000001301 0.000000480 5 7 0.000000111 -0.000001028 0.000002520 6 7 0.000000315 -0.000000241 -0.000001211 7 7 -0.000000101 0.000000426 0.000003307 8 7 -0.000000356 -0.000001334 0.000003820 9 7 0.000000169 0.000002657 0.000001456 10 6 -0.000000149 0.000000030 -0.000000243 11 6 0.000000045 -0.000000393 -0.000001745 12 6 -0.000000188 -0.000001284 0.000000998 13 6 0.000000060 0.000000302 -0.000000447 14 6 0.000000256 0.000000983 -0.000002771 15 6 -0.000000260 -0.000001066 -0.000001221 16 6 -0.000000071 -0.000000882 -0.000001019 17 6 0.000000230 0.000001794 -0.000000147 18 6 0.000000085 -0.000001099 -0.000000686 19 6 0.000000333 -0.000000569 -0.000001040 20 6 0.000000105 0.000002103 -0.000000669 21 6 -0.000000479 -0.000001818 0.000002643 22 6 -0.000000130 -0.000002490 -0.000001188 23 6 -0.000000041 0.000000861 -0.000001174 24 6 -0.000000031 -0.000000297 -0.000000366 25 6 -0.000000365 0.000000168 0.000004008 26 6 -0.000000105 -0.000001151 -0.000000334 27 6 0.000000080 0.000001235 0.000000301 28 6 0.000000155 -0.000000293 -0.000000097 29 6 0.000000152 0.000002033 0.000000721 30 6 0.000000149 0.000001240 0.000000624 31 6 -0.000000396 0.000001715 0.000001352 32 1 0.000000107 -0.000001297 -0.000002260 33 1 -0.000000148 -0.000001332 0.000001391 34 1 -0.000000100 -0.000002395 0.000000453 35 1 0.000000218 0.000001874 -0.000002247 36 1 0.000000253 0.000001440 -0.000002997 37 1 0.000000264 0.000000624 -0.000003842 38 1 -0.000000055 0.000001477 0.000001427 39 1 0.000000124 0.000002734 -0.000000059 40 1 -0.000000019 -0.000001525 -0.000001641 41 1 0.000000160 0.000003252 -0.000000570 42 1 -0.000000228 -0.000002987 0.000002204 43 1 -0.000000162 -0.000003484 -0.000001070 44 1 -0.000000214 0.000000957 0.000004931 45 1 -0.000000063 -0.000002262 -0.000000845 46 1 0.000000048 0.000001859 0.000000264 47 1 -0.000000094 -0.000000973 0.000000024 48 1 0.000000073 0.000003166 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001454 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 0.000000103 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= 7.73D-12 DEPred=-1.42D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.21127978D-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: 0.29222 0.70778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 0.00000 -0.00000 2.60785 R12 2.49872 0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 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3.13855 D97 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 -0.00000 0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13627 0.00000 -0.00000 0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.526728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575290 2.611108 2 9 0 -3.549013 -0.892823 1.752686 3 9 0 -6.948407 -0.977032 -1.461322 4 8 0 -0.786725 0.285427 -1.240536 5 7 0 -2.176571 2.001762 0.771953 6 7 0 1.562166 -1.048763 0.241943 7 7 0 -1.970193 2.735659 -0.340508 8 7 0 -3.793239 3.475020 0.761707 9 7 0 8.674540 0.822551 -1.718242 10 6 0 -1.503634 -0.190090 -0.129151 11 6 0 -0.871358 -1.552363 0.278024 12 6 0 -1.367114 0.826947 1.029335 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777683 -2.496309 -0.923308 15 6 0 0.491059 -1.368097 0.895004 16 6 0 -3.933644 -0.747346 0.463659 17 6 0 -3.427259 -0.257165 -1.801621 18 6 0 2.658343 -0.942792 1.073574 19 6 0 -5.271763 -0.946246 0.173250 20 6 0 -4.761810 -0.448905 -2.146726 21 6 0 -3.273799 2.445886 1.406124 22 6 0 2.401163 -1.189172 2.394512 23 6 0 -5.660471 -0.789924 -1.148808 24 6 0 3.961478 -0.574992 0.488682 25 6 0 -2.963029 3.608054 -0.300683 26 6 0 5.147292 -0.667897 1.228107 27 6 0 4.015777 -0.122132 -0.835244 28 6 0 6.361364 -0.307418 0.665615 29 6 0 5.226185 0.239268 -1.407630 30 6 0 6.402984 0.149094 -0.656882 31 6 0 7.661386 0.522240 -1.245565 32 1 0 -1.530176 -1.985196 1.038820 33 1 0 -0.318853 1.128053 1.100278 34 1 0 -1.690828 0.404716 1.980777 35 1 0 -0.106673 -2.071764 -1.670560 36 1 0 -1.762970 -2.646167 -1.370748 37 1 0 -0.385892 -3.465414 -0.607127 38 1 0 -1.007181 1.226945 -1.351382 39 1 0 -2.700792 0.003003 -2.562547 40 1 0 -5.980663 -1.210158 0.947697 41 1 0 -5.109340 -0.338289 -3.166638 42 1 0 -3.640995 1.995465 2.317853 43 1 0 3.078621 -1.157049 3.234634 44 1 0 -3.084644 4.365034 -1.061743 45 1 0 5.127622 -1.037415 2.247905 46 1 0 3.095203 -0.057303 -1.403585 47 1 0 7.278736 -0.382196 1.238589 48 1 0 5.267627 0.592326 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542655 4.240033 6.293558 0.000000 5 N 4.969740 3.350232 6.052367 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081411 4.854355 7 N 5.886816 4.476608 6.310540 2.866058 1.348616 8 N 7.035491 4.485503 5.892174 4.818880 2.187283 9 N 9.349406 12.822055 15.728349 9.488532 11.195455 10 C 3.804283 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566917 2.870806 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956147 4.172815 6.377734 2.799780 5.006340 15 C 1.746747 4.157365 7.813504 2.987875 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610054 2.753478 3.645580 18 C 2.536693 6.244594 9.935618 4.328062 5.669018 19 C 6.519913 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605205 21 C 5.809636 3.367911 5.782851 4.225864 1.342880 22 C 1.716806 5.992025 10.115677 5.054765 5.811231 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622743 11.090074 5.126007 6.662999 25 C 7.005423 4.981726 6.184928 4.081601 2.085482 26 C 4.705202 8.715016 12.394939 6.497352 7.808593 27 C 4.970297 8.032272 11.015269 4.836775 6.740859 28 C 6.079880 9.986992 13.495268 7.421594 8.845336 29 C 6.288641 9.395389 12.235316 6.015408 7.915666 30 C 6.759824 10.292418 13.422925 7.214649 8.892846 31 C 8.194243 11.690379 14.688105 8.451431 10.151097 32 H 2.793711 2.403869 6.051803 3.302107 4.047824 33 H 3.273679 3.865684 7.412433 2.531468 2.079010 34 H 3.199757 2.277825 6.434237 3.347908 2.061010 35 H 4.393192 4.995821 6.931922 2.490731 5.181116 36 H 4.824826 4.002500 5.448208 3.092612 5.134732 37 H 3.899064 4.710868 7.070240 3.825007 5.915945 38 H 5.158969 4.537572 6.337804 0.973316 2.544870 39 H 6.411976 4.488120 4.496153 2.343316 3.922847 40 H 6.935426 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661328 2.944500 5.835827 4.871675 2.129410 43 H 2.453881 6.796435 11.073649 6.086771 6.607566 44 H 7.963901 5.981781 6.604998 4.685679 3.126034 45 H 4.432967 8.691959 12.632992 6.992755 8.047749 46 H 4.894653 7.403091 10.085799 3.900438 6.063359 47 H 6.784591 10.851968 14.493273 8.464246 9.762369 48 H 7.113974 9.871683 12.354615 6.178097 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209478 0.000000 8 N 7.029589 2.255001 0.000000 9 N 7.611176 10.902682 12.985810 0.000000 10 C 3.205332 2.970246 4.412364 10.351129 0.000000 11 C 2.485347 4.469581 5.834888 10.037402 1.556069 12 C 3.566365 2.425563 3.601388 10.410764 1.547609 13 C 4.643620 3.297733 4.153461 11.780602 1.531774 14 C 2.987991 5.397706 6.898523 10.049441 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508532 4.078376 4.235200 12.891530 2.562597 17 C 5.449508 3.635229 4.542444 12.150155 2.549900 18 C 1.380016 6.078978 7.825422 6.863330 4.397176 19 C 6.835042 4.971995 4.698926 14.184701 3.855128 20 C 6.786622 4.604020 4.979388 13.503174 3.841003 21 C 6.079016 2.198654 1.320684 12.456310 3.526886 22 C 2.314560 6.480230 7.924099 7.766404 4.755468 23 C 7.359869 5.167324 5.032531 14.436650 4.321898 24 C 2.458056 6.843441 8.752872 5.388561 5.513376 25 C 6.515962 1.322263 1.354851 12.049958 4.072487 26 C 3.737741 8.043838 9.864805 4.831550 6.804797 27 C 2.835345 6.651584 8.744740 4.834892 5.564807 28 C 4.874566 8.926782 10.836606 3.508616 7.905922 29 C 4.219615 7.691461 9.824771 3.511104 6.863622 30 C 5.067176 8.769293 10.818371 2.596150 7.931466 31 C 6.471570 9.923994 11.998187 1.157623 9.260204 32 H 3.327837 4.937878 5.917111 10.937142 2.141790 33 H 3.002248 2.717938 4.206453 9.429660 2.157012 34 H 3.964607 3.301471 3.915741 11.013545 2.200144 35 H 2.736644 5.324760 7.090382 9.246028 2.805020 36 H 4.026040 5.483465 6.792517 11.004289 2.764259 37 H 3.218081 6.405810 7.851964 10.085268 3.493645 38 H 3.784055 2.055597 4.157055 9.697105 1.936053 39 H 5.210008 3.597033 4.929402 11.436026 2.718803 40 H 7.577493 5.771726 5.174003 15.033766 4.716347 41 H 7.525436 5.224023 5.630750 13.908298 4.716928 42 H 6.375705 3.225888 2.152638 13.013001 3.915711 43 H 3.356720 7.309264 8.648346 7.730725 5.766031 44 H 7.252698 2.101676 2.149233 12.298722 4.911056 45 H 4.091026 8.444817 10.107057 5.636525 7.095203 46 H 2.457836 5.881242 8.038435 5.657044 4.774004 47 H 5.840959 9.887227 11.734316 3.484613 8.890312 48 H 4.855245 7.832887 10.030393 3.488475 7.194797 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879075 3.857659 2.487736 0.000000 16 C 3.171767 3.063570 1.393056 3.865570 4.488806 17 C 3.540493 3.665217 1.395353 3.578471 4.884585 18 C 3.669232 4.397526 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643477 6.139190 21 C 4.798992 2.529501 3.432459 6.006841 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177279 6.507901 24 C 4.935173 5.536392 7.009761 5.305170 3.583005 25 C 5.598204 3.471375 4.013404 6.513574 6.174339 26 C 6.157035 6.686670 8.308598 6.563308 4.720354 27 C 5.212390 5.775199 7.007563 5.349928 4.119444 28 C 7.349311 7.819748 9.410525 7.634260 5.969769 29 C 6.575058 7.053776 8.279944 6.615465 5.505194 30 C 7.528947 7.979802 9.398252 7.657096 6.297704 31 C 8.912520 9.315677 10.705812 8.968466 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632272 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440771 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554154 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473863 41 H 5.594655 5.741796 3.423487 5.334120 6.994420 42 H 4.941546 2.862909 3.749471 6.235360 5.514700 43 H 4.949763 5.344544 7.149274 5.826936 3.494838 44 H 6.458265 4.454275 4.801497 7.240114 7.034436 45 H 6.335089 6.866029 8.578382 6.859854 4.841220 46 H 4.560331 5.158806 6.151010 4.602028 3.712581 47 H 8.289512 8.732500 10.400806 8.605183 6.867505 48 H 7.044918 7.487019 8.529247 6.954243 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394167 4.197579 6.839885 4.125336 4.818375 22 C 6.637257 7.242008 1.368109 7.991671 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742089 1.474970 9.246084 9.113563 25 C 4.527231 4.172318 7.361970 5.128012 4.806496 26 C 9.113401 9.103344 2.508848 10.476016 10.470327 27 C 8.079067 7.506724 2.481873 9.378412 8.881036 28 C 10.306382 10.094896 3.779219 11.661053 11.474070 29 C 9.400935 8.676622 3.761310 10.682300 10.038919 30 C 10.435760 9.905006 4.267204 11.755365 11.279622 31 C 11.788893 11.129902 5.705714 13.093351 12.493639 32 H 2.764007 3.827940 4.316423 3.978454 4.790756 33 H 4.121786 4.472364 3.626679 5.449166 5.724482 34 H 2.942638 4.214240 4.642637 4.232652 5.214967 35 H 4.577628 3.786323 4.055880 5.598623 4.952848 36 H 3.417951 2.943270 5.331435 4.193482 3.797781 37 H 4.595761 4.579257 4.296014 5.552201 5.533385 38 H 3.969431 2.874382 4.901453 5.023337 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323657 4.700010 7.061391 3.989033 5.211875 43 H 7.551027 8.276481 2.211950 8.896371 9.535872 44 H 5.402229 4.693562 8.106447 5.875235 5.211917 45 H 9.239816 9.497023 2.735936 10.604702 10.837896 46 H 7.305302 6.537652 2.666694 8.560534 7.901789 47 H 11.245057 11.129998 4.657203 12.608256 12.507580 48 H 9.738724 8.758996 4.631821 10.965085 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763859 8.815013 0.000000 24 C 7.894088 2.538501 9.762657 0.000000 25 C 2.088158 7.684530 5.228548 8.128331 0.000000 26 C 8.980095 3.028771 11.066723 1.400548 9.295066 27 C 8.047133 3.765219 9.704331 1.400289 7.931189 28 C 10.048154 4.410189 12.167558 2.421230 10.159180 29 C 9.221502 4.947471 10.938259 2.420435 8.923971 30 C 10.157331 5.207353 12.109942 2.792413 9.990669 31 C 11.415346 6.621860 13.386673 4.230940 11.103749 32 H 4.775942 4.234027 4.824285 5.696455 5.927207 33 H 3.249913 3.800402 6.104908 4.647111 3.886485 34 H 2.646205 4.410901 5.194183 5.927456 4.133392 35 H 6.317107 4.857265 5.723637 4.842779 6.503512 36 H 5.993549 5.800002 4.322663 6.365261 6.457589 37 H 6.880164 4.686021 5.939095 5.334319 7.534553 38 H 3.771898 5.611252 5.075618 5.596462 3.255608 39 H 4.695356 7.212743 3.374477 7.350505 4.263940 40 H 4.572082 8.505805 2.162048 9.972979 5.820630 41 H 5.659593 9.383925 2.139944 9.782492 5.328599 42 H 1.081186 6.830480 4.884098 8.231082 3.149098 43 H 7.528468 1.079716 9.783715 2.942529 8.467951 44 H 3.131976 8.537504 5.763337 8.743884 1.080287 45 H 9.133775 2.734612 11.312907 2.160692 9.671313 46 H 7.397608 4.023476 8.789965 2.144554 7.166129 47 H 10.926212 5.077213 13.163928 3.406425 11.098883 48 H 9.545815 5.889417 11.089655 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755042 4.908994 6.846518 6.150364 7.016342 34 H 6.962535 6.385364 8.189907 7.704138 8.516594 35 H 6.162569 4.636099 7.099728 5.818022 6.952366 36 H 7.643253 6.328620 8.696052 7.561440 8.660594 37 H 6.466089 5.532111 7.557663 6.772066 7.691292 38 H 6.936983 5.226521 7.792176 6.311380 7.520282 39 H 8.741372 6.936248 9.624971 8.014151 9.302239 40 H 11.144688 10.212320 12.378213 11.543043 12.560930 41 H 11.163374 9.420716 12.093973 10.500036 11.792796 42 H 9.247434 8.547069 10.396170 9.777031 10.636712 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916580 8.402496 10.679074 9.285012 10.390050 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339916 3.341168 0.000000 34 H 9.893786 2.573863 1.783483 0.000000 35 H 8.200745 3.061796 4.238088 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003759 2.491902 4.900986 4.835081 1.775137 38 H 8.697808 4.037876 2.548375 3.499531 3.434279 39 H 10.458432 4.277046 4.511724 4.671530 3.439441 40 H 13.925412 4.518387 6.127529 4.698698 6.488559 41 H 12.943048 5.762690 6.580691 6.223678 5.501806 42 H 11.942033 4.683711 3.643010 2.539145 6.703822 43 H 6.625250 5.171890 4.617358 5.172901 5.919775 44 H 11.413939 6.866888 4.775142 5.184956 7.118380 45 H 4.588770 6.832749 5.972469 6.974407 6.619826 46 H 4.605526 5.574608 4.396610 5.879920 3.792274 47 H 2.671226 8.955806 7.747473 9.034554 8.115545 48 H 2.672554 8.056060 6.631177 8.241820 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052539 4.605686 2.415217 0.000000 40 H 5.022573 6.229376 5.996729 4.954909 0.000000 41 H 4.444066 6.216187 4.751086 2.506494 4.295010 42 H 6.219124 6.998029 4.581581 5.354642 4.198499 43 H 6.846022 5.664850 6.588532 8.267687 9.343636 44 H 7.141375 8.294929 3.774565 4.628938 6.596024 45 H 7.947515 6.666725 7.464449 9.246999 11.185454 46 H 5.505010 4.936353 4.299020 5.911040 9.446108 47 H 9.679187 8.465189 8.829140 10.685879 13.288409 48 H 7.813022 7.194273 6.398721 7.991249 11.882555 41 42 43 44 45 41 H 0.000000 42 H 6.138574 0.000000 43 H 10.425419 7.478775 0.000000 44 H 5.536354 4.164859 9.324059 0.000000 45 H 11.601786 9.278572 2.277356 10.372151 0.000000 46 H 8.396537 7.964881 4.766844 7.606867 4.292403 47 H 13.148095 11.227583 4.714400 11.628730 2.464817 48 H 10.444484 10.192798 6.321584 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956797862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3362 2819. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000016 -0.000002967 -0.000001633 2 9 -0.000000037 -0.000002277 -0.000001072 3 9 0.000000178 0.000001170 -0.000001355 4 8 0.000000041 0.000001309 0.000000446 5 7 -0.000000107 -0.000001050 0.000002316 6 7 0.000000047 -0.000000185 -0.000001002 7 7 -0.000000245 0.000000268 0.000003138 8 7 -0.000000274 -0.000001161 0.000003907 9 7 0.000000044 0.000002564 0.000001530 10 6 0.000000051 0.000000039 -0.000000229 11 6 0.000000100 -0.000000374 -0.000001702 12 6 -0.000000103 -0.000001302 0.000000995 13 6 0.000000093 0.000000331 -0.000000461 14 6 0.000000240 0.000000982 -0.000002772 15 6 0.000000011 -0.000001013 -0.000001420 16 6 -0.000000045 -0.000000861 -0.000000948 17 6 0.000000068 0.000001804 -0.000000383 18 6 0.000000012 -0.000001056 -0.000000811 19 6 0.000000067 -0.000000581 -0.000001244 20 6 0.000000131 0.000002092 -0.000000621 21 6 -0.000000347 -0.000001819 0.000002744 22 6 -0.000000077 -0.000002596 -0.000001114 23 6 0.000000076 0.000000894 -0.000001125 24 6 -0.000000007 -0.000000306 -0.000000330 25 6 -0.000000225 0.000000103 0.000004068 26 6 -0.000000029 -0.000001067 -0.000000346 27 6 0.000000048 0.000001210 0.000000204 28 6 0.000000007 -0.000000313 0.000000078 29 6 0.000000068 0.000001959 0.000000678 30 6 0.000000039 0.000001180 0.000000650 31 6 -0.000000023 0.000001937 0.000001153 32 1 0.000000067 -0.000001316 -0.000002230 33 1 -0.000000153 -0.000001309 0.000001405 34 1 -0.000000147 -0.000002420 0.000000498 35 1 0.000000222 0.000001881 -0.000002250 36 1 0.000000243 0.000001421 -0.000003004 37 1 0.000000268 0.000000642 -0.000003860 38 1 -0.000000037 0.000001455 0.000001470 39 1 0.000000137 0.000002721 -0.000000020 40 1 0.000000022 -0.000001525 -0.000001594 41 1 0.000000192 0.000003242 -0.000000529 42 1 -0.000000263 -0.000002958 0.000002226 43 1 -0.000000107 -0.000003504 -0.000001028 44 1 -0.000000252 0.000000971 0.000004954 45 1 -0.000000062 -0.000002219 -0.000000785 46 1 0.000000065 0.000001799 0.000000236 47 1 -0.000000061 -0.000000921 0.000000075 48 1 0.000000081 0.000003127 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 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= -8.64D-12 DEPred=-4.53D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00299 0.00351 0.00410 0.00640 0.00783 Eigenvalues --- 0.00916 0.01183 0.01348 0.01516 0.01565 Eigenvalues --- 0.01787 0.01856 0.01947 0.02099 0.02122 Eigenvalues --- 0.02151 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02275 0.02281 0.02288 0.02348 0.02484 Eigenvalues --- 0.02514 0.02792 0.02890 0.03536 0.04062 Eigenvalues --- 0.04738 0.04911 0.05270 0.05534 0.05651 Eigenvalues --- 0.05678 0.05938 0.06072 0.06631 0.06869 Eigenvalues --- 0.07752 0.08122 0.08514 0.09336 0.12678 Eigenvalues --- 0.14773 0.15599 0.15957 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16014 0.16022 Eigenvalues --- 0.16073 0.16109 0.16282 0.16765 0.17417 Eigenvalues --- 0.17868 0.19920 0.21508 0.21980 0.22327 Eigenvalues --- 0.22666 0.23217 0.23512 0.24096 0.24182 Eigenvalues --- 0.24519 0.24878 0.24954 0.25040 0.25128 Eigenvalues --- 0.25868 0.25998 0.26290 0.26923 0.27923 Eigenvalues --- 0.28722 0.29126 0.29501 0.30426 0.31699 Eigenvalues --- 0.32807 0.33527 0.34129 0.34463 0.34557 Eigenvalues --- 0.34574 0.34586 0.34883 0.35252 0.35283 Eigenvalues --- 0.35470 0.35487 0.35565 0.35638 0.35650 Eigenvalues --- 0.35720 0.35940 0.36136 0.36192 0.36543 Eigenvalues --- 0.38159 0.40138 0.41835 0.42352 0.42946 Eigenvalues --- 0.43346 0.44147 0.44927 0.45903 0.46697 Eigenvalues --- 0.46867 0.46996 0.47577 0.47589 0.48052 Eigenvalues --- 0.48297 0.49745 0.50638 0.52145 0.52847 Eigenvalues --- 0.53313 0.54027 0.56705 0.57936 0.62114 Eigenvalues --- 0.64766 0.79989 1.31535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.80484717D-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= 2.99135045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 -0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 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0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.780274D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575293 2.611107 2 9 0 -3.549014 -0.892824 1.752685 3 9 0 -6.948407 -0.977030 -1.461323 4 8 0 -0.786725 0.285426 -1.240536 5 7 0 -2.176570 2.001761 0.771953 6 7 0 1.562165 -1.048764 0.241943 7 7 0 -1.970192 2.735659 -0.340508 8 7 0 -3.793236 3.475021 0.761709 9 7 0 8.674538 0.822554 -1.718242 10 6 0 -1.503633 -0.190091 -0.129151 11 6 0 -0.871358 -1.552364 0.278023 12 6 0 -1.367114 0.826946 1.029335 13 6 0 -2.977649 -0.400926 -0.488535 14 6 0 -0.777684 -2.496310 -0.923309 15 6 0 0.491058 -1.368098 0.895003 16 6 0 -3.933644 -0.747346 0.463659 17 6 0 -3.427259 -0.257164 -1.801622 18 6 0 2.658342 -0.942793 1.073574 19 6 0 -5.271763 -0.946245 0.173250 20 6 0 -4.761810 -0.448904 -2.146726 21 6 0 -3.273796 2.445887 1.406125 22 6 0 2.401163 -1.189174 2.394512 23 6 0 -5.660471 -0.789922 -1.148808 24 6 0 3.961477 -0.574992 0.488682 25 6 0 -2.963026 3.608054 -0.300682 26 6 0 5.147291 -0.667893 1.228108 27 6 0 4.015776 -0.122136 -0.835245 28 6 0 6.361363 -0.307413 0.665616 29 6 0 5.226184 0.239265 -1.407631 30 6 0 6.402983 0.149096 -0.656882 31 6 0 7.661385 0.522243 -1.245565 32 1 0 -1.530177 -1.985197 1.038820 33 1 0 -0.318852 1.128051 1.100278 34 1 0 -1.690828 0.404714 1.980777 35 1 0 -0.106673 -2.071766 -1.670561 36 1 0 -1.762970 -2.646168 -1.370748 37 1 0 -0.385892 -3.465415 -0.607128 38 1 0 -1.007181 1.226944 -1.351382 39 1 0 -2.700792 0.003004 -2.562547 40 1 0 -5.980664 -1.210157 0.947696 41 1 0 -5.109340 -0.338287 -3.166638 42 1 0 -3.640993 1.995466 2.317854 43 1 0 3.078621 -1.157052 3.234634 44 1 0 -3.084641 4.365034 -1.061742 45 1 0 5.127621 -1.037407 2.247907 46 1 0 3.095203 -0.057310 -1.403587 47 1 0 7.278735 -0.382188 1.238591 48 1 0 5.267627 0.592320 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542656 4.240034 6.293558 0.000000 5 N 4.969741 3.350233 6.052366 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854354 7 N 5.886817 4.476608 6.310540 2.866058 1.348616 8 N 7.035492 4.485504 5.892176 4.818881 2.187283 9 N 9.349406 12.822054 15.728348 9.488531 11.195453 10 C 3.804283 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818291 12 C 3.566917 2.870807 6.372483 2.404664 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829039 14 C 3.956146 4.172815 6.377735 2.799780 5.006340 15 C 1.746747 4.157365 7.813504 2.987875 4.299690 16 C 5.211777 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610054 2.753478 3.645580 18 C 2.536694 6.244594 9.935618 4.328061 5.669017 19 C 6.519914 2.337806 2.341775 4.861211 4.316179 20 C 7.362221 4.107718 2.351574 4.142671 4.605204 21 C 5.809637 3.367913 5.782852 4.225865 1.342880 22 C 1.716806 5.992025 10.115677 5.054764 5.811231 23 C 7.466647 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622742 11.090074 5.126006 6.662997 25 C 7.005423 4.981727 6.184929 4.081602 2.085482 26 C 4.705203 8.715015 12.394939 6.497351 7.808590 27 C 4.970297 8.032272 11.015268 4.836774 6.740859 28 C 6.079881 9.986991 13.495267 7.421592 8.845332 29 C 6.288641 9.395389 12.235315 6.015408 7.915665 30 C 6.759824 10.292417 13.422924 7.214647 8.892844 31 C 8.194243 11.690379 14.688104 8.451430 10.151094 32 H 2.793710 2.403869 6.051804 3.302107 4.047824 33 H 3.273679 3.865684 7.412433 2.531469 2.079010 34 H 3.199758 2.277825 6.434237 3.347908 2.061010 35 H 4.393191 4.995821 6.931922 2.490731 5.181116 36 H 4.824826 4.002500 5.448209 3.092612 5.134732 37 H 3.899063 4.710869 7.070241 3.825007 5.915945 38 H 5.158969 4.537572 6.337803 0.973316 2.544870 39 H 6.411977 4.488120 4.496153 2.343316 3.922847 40 H 6.935427 2.581013 2.606578 5.831134 4.981810 41 H 8.315988 5.190557 2.588100 4.773247 5.439620 42 H 5.661329 2.944502 5.835829 4.871676 2.129410 43 H 2.453881 6.796435 11.073649 6.086771 6.607566 44 H 7.963901 5.981782 6.604998 4.685680 3.126034 45 H 4.432968 8.691958 12.632992 6.992754 8.047745 46 H 4.894653 7.403091 10.085798 3.900438 6.063360 47 H 6.784592 10.851967 14.493272 8.464244 9.762365 48 H 7.113974 9.871683 12.354614 6.178096 8.226038 6 7 8 9 10 6 N 0.000000 7 N 5.209477 0.000000 8 N 7.029588 2.255001 0.000000 9 N 7.611176 10.902679 12.985805 0.000000 10 C 3.205332 2.970246 4.412365 10.351127 0.000000 11 C 2.485347 4.469581 5.834889 10.037402 1.556069 12 C 3.566364 2.425563 3.601388 10.410762 1.547609 13 C 4.643620 3.297733 4.153463 11.780601 1.531774 14 C 2.987992 5.397706 6.898525 10.049442 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508532 4.078376 4.235202 12.891529 2.562598 17 C 5.449508 3.635229 4.542446 12.150154 2.549900 18 C 1.380016 6.078977 7.825421 6.863330 4.397175 19 C 6.835042 4.971995 4.698928 14.184700 3.855128 20 C 6.786621 4.604020 4.979390 13.503172 3.841003 21 C 6.079015 2.198654 1.320684 12.456307 3.526887 22 C 2.314560 6.480230 7.924099 7.766404 4.755468 23 C 7.359869 5.167324 5.032533 14.436649 4.321898 24 C 2.458056 6.843439 8.752870 5.388561 5.513375 25 C 6.515961 1.322263 1.354851 12.049954 4.072488 26 C 3.737742 8.043835 9.864801 4.831550 6.804796 27 C 2.835345 6.651584 8.744740 4.834892 5.564807 28 C 4.874567 8.926778 10.836601 3.508616 7.905921 29 C 4.219615 7.691460 9.824770 3.511104 6.863622 30 C 5.067176 8.769291 10.818367 2.596150 7.931465 31 C 6.471570 9.923991 11.998183 1.157623 9.260203 32 H 3.327837 4.937878 5.917112 10.937142 2.141790 33 H 3.002247 2.717939 4.206453 9.429658 2.157012 34 H 3.964607 3.301471 3.915741 11.013544 2.200144 35 H 2.736645 5.324760 7.090383 9.246028 2.805020 36 H 4.026040 5.483465 6.792519 11.004289 2.764260 37 H 3.218082 6.405810 7.851966 10.085269 3.493645 38 H 3.784054 2.055597 4.157056 9.697103 1.936053 39 H 5.210008 3.597032 4.929404 11.436024 2.718803 40 H 7.577493 5.771726 5.174005 15.033765 4.716347 41 H 7.525436 5.224022 5.630752 13.908296 4.716928 42 H 6.375704 3.225888 2.152638 13.012998 3.915712 43 H 3.356720 7.309264 8.648345 7.730725 5.766031 44 H 7.252697 2.101676 2.149233 12.298718 4.911057 45 H 4.091026 8.444813 10.107051 5.636525 7.095202 46 H 2.457835 5.881244 8.038437 5.657044 4.774004 47 H 5.840959 9.887222 11.734309 3.484613 8.890310 48 H 4.855244 7.832887 10.030393 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865571 4.488806 17 C 3.540494 3.665216 1.395354 3.578471 4.884585 18 C 3.669232 4.397526 5.873517 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798993 2.529501 3.432460 6.006842 5.383480 22 C 3.914182 4.486464 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536391 7.009760 5.305170 3.583005 25 C 5.598204 3.471375 4.013405 6.513575 6.174339 26 C 6.157035 6.686668 8.308597 6.563309 4.720355 27 C 5.212389 5.775199 7.007563 5.349927 4.119444 28 C 7.349312 7.819745 9.410524 7.634261 5.969769 29 C 6.575058 7.053776 8.279944 6.615465 5.505194 30 C 7.528947 7.979800 9.398251 7.657097 6.297704 31 C 8.912520 9.315675 10.705811 8.968466 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164356 5.043937 3.425743 5.676782 6.473863 41 H 5.594656 5.741796 3.423487 5.334121 6.994420 42 H 4.941547 2.862909 3.749472 6.235361 5.514700 43 H 4.949763 5.344543 7.149274 5.826936 3.494838 44 H 6.458265 4.454275 4.801498 7.240115 7.034436 45 H 6.335090 6.866026 8.578382 6.859856 4.841221 46 H 4.560330 5.158807 6.151010 4.602026 3.712581 47 H 8.289512 8.732496 10.400805 8.605185 6.867505 48 H 7.044917 7.487019 8.529246 6.954241 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394169 4.197580 6.839884 4.125338 4.818376 22 C 6.637257 7.242008 1.368109 7.991671 8.513461 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897042 7.742089 1.474970 9.246083 9.113562 25 C 4.527232 4.172319 7.361968 5.128013 4.806497 26 C 9.113401 9.103344 2.508848 10.476015 10.470327 27 C 8.079067 7.506723 2.481873 9.378412 8.881035 28 C 10.306381 10.094895 3.779219 11.661053 11.474069 29 C 9.400935 8.676621 3.761310 10.682299 10.038918 30 C 10.435759 9.905005 4.267204 11.755364 11.279621 31 C 11.788893 11.129901 5.705714 13.093350 12.493638 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472364 3.626678 5.449166 5.724482 34 H 2.942637 4.214239 4.642637 4.232652 5.214966 35 H 4.577628 3.786323 4.055880 5.598623 4.952849 36 H 3.417952 2.943271 5.331435 4.193482 3.797782 37 H 4.595761 4.579258 4.296015 5.552201 5.533386 38 H 3.969430 2.874382 4.901452 5.023337 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323658 4.700011 7.061390 3.989035 5.211876 43 H 7.551027 8.276481 2.211950 8.896371 9.535872 44 H 5.402230 4.693563 8.106446 5.875236 5.211918 45 H 9.239816 9.497022 2.735936 10.604702 10.837896 46 H 7.305302 6.537651 2.666694 8.560534 7.901788 47 H 11.245056 11.129997 4.657203 12.608256 12.507580 48 H 9.738723 8.758995 4.631821 10.965085 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811442 0.000000 23 C 4.763860 8.815014 0.000000 24 C 7.894086 2.538501 9.762657 0.000000 25 C 2.088158 7.684529 5.228549 8.128328 0.000000 26 C 8.980091 3.028771 11.066723 1.400548 9.295062 27 C 8.047133 3.765219 9.704331 1.400289 7.931189 28 C 10.048149 4.410189 12.167557 2.421230 10.159176 29 C 9.221501 4.947471 10.938258 2.420435 8.923970 30 C 10.157328 5.207354 12.109941 2.792413 9.990666 31 C 11.415343 6.621861 13.386672 4.230940 11.103745 32 H 4.775943 4.234027 4.824285 5.696455 5.927207 33 H 3.249912 3.800401 6.104908 4.647109 3.886485 34 H 2.646205 4.410901 5.194182 5.927455 4.133392 35 H 6.317107 4.857265 5.723637 4.842780 6.503512 36 H 5.993550 5.800002 4.322663 6.365262 6.457590 37 H 6.880165 4.686021 5.939096 5.334320 7.534553 38 H 3.771898 5.611252 5.075618 5.596461 3.255609 39 H 4.695356 7.212743 3.374477 7.350504 4.263941 40 H 4.572083 8.505806 2.162048 9.972978 5.820631 41 H 5.659594 9.383925 2.139944 9.782491 5.328600 42 H 1.081186 6.830480 4.884100 8.231080 3.149098 43 H 7.528467 1.079716 9.783715 2.942530 8.467951 44 H 3.131976 8.537503 5.763338 8.743881 1.080287 45 H 9.133770 2.734611 11.312907 2.160692 9.671308 46 H 7.397610 4.023477 8.789964 2.144554 7.166131 47 H 10.926207 5.077213 13.163927 3.406425 11.098877 48 H 9.545815 5.889418 11.089654 3.405707 9.021124 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143347 8.076549 7.522085 8.388423 33 H 5.755039 4.908994 6.846514 6.150364 7.016341 34 H 6.962533 6.385365 8.189905 7.704138 8.516593 35 H 6.162571 4.636098 7.099729 5.818021 6.952366 36 H 7.643255 6.328619 8.696054 7.561440 8.660595 37 H 6.466091 5.532110 7.557665 6.772065 7.691293 38 H 6.936981 5.226520 7.792174 6.311380 7.520280 39 H 8.741371 6.936247 9.624970 8.014150 9.302237 40 H 11.144687 10.212320 12.378212 11.543042 12.560929 41 H 11.163374 9.420715 12.093972 10.500035 11.792794 42 H 9.247430 8.547069 10.396166 9.777030 10.636710 43 H 2.923153 4.302700 4.254190 5.302109 5.282169 44 H 9.916576 8.402495 10.679069 9.285011 10.390046 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339914 3.341167 0.000000 34 H 9.893785 2.573863 1.783483 0.000000 35 H 8.200746 3.061796 4.238088 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003759 2.491902 4.900985 4.835081 1.775137 38 H 8.697806 4.037876 2.548375 3.499531 3.434279 39 H 10.458430 4.277046 4.511725 4.671530 3.439442 40 H 13.925412 4.518387 6.127529 4.698697 6.488559 41 H 12.943047 5.762690 6.580691 6.223677 5.501806 42 H 11.942030 4.683711 3.643010 2.539145 6.703823 43 H 6.625250 5.171889 4.617357 5.172902 5.919775 44 H 11.413935 6.866889 4.775142 5.184956 7.118381 45 H 4.588770 6.832750 5.972464 6.974404 6.619828 46 H 4.605526 5.574607 4.396612 5.879922 3.792271 47 H 2.671226 8.955807 7.747469 9.034551 8.115547 48 H 2.672554 8.056059 6.631178 8.241820 6.046503 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022574 6.229377 5.996728 4.954909 0.000000 41 H 4.444067 6.216188 4.751085 2.506494 4.295010 42 H 6.219125 6.998030 4.581582 5.354643 4.198501 43 H 6.846022 5.664850 6.588532 8.267687 9.343636 44 H 7.141376 8.294930 3.774566 4.628938 6.596025 45 H 7.947517 6.666729 7.464447 9.246998 11.185454 46 H 5.505008 4.936350 4.299021 5.911039 9.446107 47 H 9.679189 8.465192 8.829138 10.685878 13.288409 48 H 7.813020 7.194271 6.398721 7.991248 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138575 0.000000 43 H 10.425419 7.478774 0.000000 44 H 5.536355 4.164859 9.324059 0.000000 45 H 11.601786 9.278567 2.277355 10.372145 0.000000 46 H 8.396536 7.964882 4.766845 7.606869 4.292403 47 H 13.148094 11.227578 4.714399 11.628723 2.464817 48 H 10.444482 10.192798 6.321584 9.266675 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956747879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1445 731. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000002940 -0.000001614 2 9 -0.000000068 -0.000002252 -0.000001186 3 9 0.000000080 0.000001111 -0.000001392 4 8 0.000000054 0.000001368 0.000000433 5 7 -0.000000102 -0.000001019 0.000002432 6 7 0.000000255 -0.000000189 -0.000001075 7 7 -0.000000054 0.000000320 0.000003282 8 7 -0.000000414 -0.000001366 0.000003781 9 7 0.000000109 0.000002539 0.000001502 10 6 -0.000000118 -0.000000016 -0.000000165 11 6 0.000000022 -0.000000389 -0.000001745 12 6 -0.000000154 -0.000001270 0.000000995 13 6 -0.000000069 0.000000316 -0.000000451 14 6 0.000000209 0.000000990 -0.000002768 15 6 -0.000000139 -0.000001026 -0.000001314 16 6 0.000000087 -0.000000799 -0.000001039 17 6 0.000000245 0.000001809 -0.000000154 18 6 0.000000100 -0.000001111 -0.000000699 19 6 0.000000195 -0.000000600 -0.000001137 20 6 0.000000156 0.000002109 -0.000000720 21 6 -0.000000252 -0.000001856 0.000002705 22 6 -0.000000074 -0.000002509 -0.000001226 23 6 0.000000055 0.000000875 -0.000001041 24 6 -0.000000033 -0.000000295 -0.000000346 25 6 -0.000000341 0.000000173 0.000004067 26 6 -0.000000162 -0.000001213 -0.000000429 27 6 0.000000022 0.000001326 0.000000384 28 6 0.000000040 -0.000000488 0.000000140 29 6 -0.000000075 0.000002099 0.000000669 30 6 0.000000014 0.000001181 0.000000664 31 6 0.000000037 0.000001956 0.000001128 32 1 0.000000104 -0.000001320 -0.000002250 33 1 -0.000000165 -0.000001292 0.000001388 34 1 -0.000000111 -0.000002391 0.000000460 35 1 0.000000233 0.000001887 -0.000002259 36 1 0.000000266 0.000001430 -0.000002995 37 1 0.000000278 0.000000629 -0.000003859 38 1 -0.000000009 0.000001470 0.000001455 39 1 0.000000107 0.000002722 -0.000000050 40 1 0.000000006 -0.000001536 -0.000001607 41 1 0.000000163 0.000003239 -0.000000582 42 1 -0.000000253 -0.000002943 0.000002193 43 1 -0.000000145 -0.000003501 -0.000001068 44 1 -0.000000249 0.000000974 0.000004935 45 1 -0.000000037 -0.000002300 -0.000000834 46 1 0.000000079 0.000001892 0.000000249 47 1 -0.000000018 -0.000001009 0.000000047 48 1 0.000000095 0.000003213 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000967 RMS 0.000000182 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 188 246 Trust test= 0.00D+00 RLast= 9.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.08846004D-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= 2.97915137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.297390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575273 2.611110 2 9 0 -3.549016 -0.892807 1.752689 3 9 0 -6.948405 -0.977045 -1.461323 4 8 0 -0.786727 0.285431 -1.240537 5 7 0 -2.176575 2.001766 0.771953 6 7 0 1.562168 -1.048759 0.241942 7 7 0 -1.970204 2.735662 -0.340509 8 7 0 -3.793253 3.475013 0.761707 9 7 0 8.674549 0.822534 -1.718240 10 6 0 -1.503635 -0.190086 -0.129152 11 6 0 -0.871356 -1.552357 0.278024 12 6 0 -1.367115 0.826954 1.029334 13 6 0 -2.977650 -0.400924 -0.488535 14 6 0 -0.777680 -2.496304 -0.923307 15 6 0 0.491060 -1.368089 0.895004 16 6 0 -3.933645 -0.747341 0.463660 17 6 0 -3.427258 -0.257174 -1.801622 18 6 0 2.658344 -0.942786 1.073574 19 6 0 -5.271763 -0.946244 0.173252 20 6 0 -4.761808 -0.448920 -2.146727 21 6 0 -3.273805 2.445884 1.406125 22 6 0 2.401163 -1.189158 2.394513 23 6 0 -5.660471 -0.789933 -1.148808 24 6 0 3.961481 -0.574991 0.488683 25 6 0 -2.963045 3.608051 -0.300685 26 6 0 5.147297 -0.667924 1.228099 27 6 0 4.015778 -0.122108 -0.835235 28 6 0 6.361371 -0.307449 0.665608 29 6 0 5.226187 0.239289 -1.407621 30 6 0 6.402990 0.149087 -0.656881 31 6 0 7.661393 0.522228 -1.245564 32 1 0 -1.530175 -1.985191 1.038820 33 1 0 -0.318854 1.128061 1.100272 34 1 0 -1.690823 0.404722 1.980777 35 1 0 -0.106671 -2.071759 -1.670560 36 1 0 -1.762966 -2.646165 -1.370747 37 1 0 -0.385886 -3.465407 -0.607126 38 1 0 -1.007188 1.226948 -1.351387 39 1 0 -2.700791 0.002989 -2.562549 40 1 0 -5.980664 -1.210152 0.947699 41 1 0 -5.109337 -0.338311 -3.166641 42 1 0 -3.640997 1.995461 2.317856 43 1 0 3.078620 -1.157030 3.234636 44 1 0 -3.084666 4.365029 -1.061746 45 1 0 5.127628 -1.037461 2.247890 46 1 0 3.095202 -0.057258 -1.403571 47 1 0 7.278746 -0.382249 1.238575 48 1 0 5.267629 0.592364 -2.431951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723039 4.678975 0.000000 4 O 4.542654 4.240033 6.293558 0.000000 5 N 4.969734 3.350222 6.052371 2.987909 0.000000 6 N 2.561670 5.332061 8.679637 3.081415 4.854361 7 N 5.886813 4.476597 6.310539 2.866060 1.348616 8 N 7.035484 4.485482 5.892170 4.818881 2.187283 9 N 9.349405 12.822062 15.728356 9.488542 11.195470 10 C 3.804280 2.866832 5.660346 1.405436 2.463545 11 C 2.836917 3.127220 6.347191 2.385509 3.818292 12 C 3.566911 2.870804 6.372487 2.404664 1.449709 13 C 4.982552 2.364633 4.128575 2.415933 2.829041 14 C 3.956149 4.172824 6.377732 2.799780 5.006341 15 C 1.746748 4.157370 7.813503 2.987876 4.299691 16 C 5.211776 1.353031 3.584286 3.724781 3.277182 17 C 6.212554 3.612752 3.610055 2.753478 3.645588 18 C 2.536693 6.244599 9.935619 4.328065 5.669022 19 C 6.519912 2.337805 2.341775 4.861210 4.316178 20 C 7.362217 4.107718 2.351574 4.142671 4.605213 21 C 5.809628 3.367893 5.782853 4.225865 1.342880 22 C 1.716805 5.992028 10.115676 5.054765 5.811230 23 C 7.466644 3.589917 1.338452 4.991813 4.860085 24 C 3.983416 7.622748 11.090076 5.126013 6.663007 25 C 7.005418 4.981709 6.184924 4.081603 2.085482 26 C 4.705202 8.715023 12.394941 6.497361 7.808612 27 C 4.970296 8.032275 11.015272 4.836778 6.740856 28 C 6.079880 9.987000 13.495271 7.421604 8.845356 29 C 6.288640 9.395392 12.235320 6.015413 7.915666 30 C 6.759823 10.292424 13.422930 7.214657 8.892858 31 C 8.194242 11.690386 14.688111 8.451440 10.151110 32 H 2.793712 2.403879 6.051801 3.302106 4.047824 33 H 3.273676 3.865683 7.412435 2.531466 2.079010 34 H 3.199748 2.277825 6.434244 3.347907 2.061010 35 H 4.393194 4.995828 6.931920 2.490731 5.181118 36 H 4.824827 4.002510 5.448205 3.092612 5.134734 37 H 3.899067 4.710880 7.070238 3.825006 5.915946 38 H 5.158968 4.537569 6.337802 0.973316 2.544874 39 H 6.411972 4.488119 4.496153 2.343316 3.922859 40 H 6.935427 2.581013 2.606577 5.831134 4.981807 41 H 8.315983 5.190556 2.588101 4.773247 5.439631 42 H 5.661316 2.944481 5.835832 4.871675 2.129409 43 H 2.453881 6.796436 11.073647 6.086771 6.607562 44 H 7.963897 5.981764 6.604991 4.685681 3.126034 45 H 4.432967 8.691967 12.632992 6.992765 8.047775 46 H 4.894651 7.403091 10.085802 3.900435 6.063343 47 H 6.784592 10.851977 14.493276 8.464257 9.762395 48 H 7.113973 9.871685 12.354621 6.178099 8.226032 6 7 8 9 10 6 N 0.000000 7 N 5.209486 0.000000 8 N 7.029595 2.255001 0.000000 9 N 7.611177 10.902705 12.985834 0.000000 10 C 3.205335 2.970246 4.412361 10.351136 0.000000 11 C 2.485347 4.469581 5.834885 10.037404 1.556069 12 C 3.566368 2.425563 3.601387 10.410773 1.547609 13 C 4.643623 3.297731 4.153457 11.780609 1.531773 14 C 2.987989 5.397707 6.898521 10.049439 2.544865 15 C 1.294501 4.942174 6.467514 8.865515 2.532862 16 C 5.508536 4.078369 4.235187 12.891537 2.562598 17 C 5.449508 3.635234 4.542448 12.150163 2.549900 18 C 1.380017 6.078987 7.825428 6.863330 4.397178 19 C 6.835045 4.971989 4.698913 14.184708 3.855128 20 C 6.786621 4.604024 4.979391 13.503181 3.841003 21 C 6.079020 2.198654 1.320684 12.456327 3.526884 22 C 2.314560 6.480233 7.924099 7.766403 4.755468 23 C 7.359870 5.167324 5.032527 14.436657 4.321898 24 C 2.458056 6.843455 8.752884 5.388561 5.513380 25 C 6.515971 1.322263 1.354852 12.049985 4.072486 26 C 3.737740 8.043865 9.864831 4.831550 6.804804 27 C 2.835348 6.651586 8.744740 4.834893 5.564809 28 C 4.874565 8.926810 10.836635 3.508615 7.905930 29 C 4.219617 7.691467 9.824775 3.511104 6.863625 30 C 5.067176 8.769312 10.818389 2.596150 7.931472 31 C 6.471571 9.924016 11.998209 1.157623 9.260211 32 H 3.327837 4.937878 5.917106 10.937142 2.141790 33 H 3.002253 2.717939 4.206455 9.429668 2.157012 34 H 3.964607 3.301471 3.915741 11.013548 2.200144 35 H 2.736643 5.324762 7.090380 9.246027 2.805021 36 H 4.026038 5.483466 6.792514 11.004287 2.764260 37 H 3.218076 6.405811 7.851961 10.085261 3.493645 38 H 3.784062 2.055600 4.157057 9.697121 1.936053 39 H 5.210006 3.597043 4.929412 11.436034 2.718802 40 H 7.577497 5.771717 5.173986 15.033772 4.716348 41 H 7.525434 5.224030 5.630758 13.908305 4.716928 42 H 6.375705 3.225888 2.152639 13.013012 3.915709 43 H 3.356719 7.309264 8.648343 7.730723 5.766030 44 H 7.252707 2.101676 2.149234 12.298755 4.911055 45 H 4.091022 8.444850 10.107091 5.636525 7.095211 46 H 2.457841 5.881228 8.038420 5.657045 4.774001 47 H 5.840957 9.887262 11.734353 3.484612 8.890321 48 H 4.855248 7.832885 10.030389 3.488476 7.194799 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530896 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171770 3.063571 1.393056 3.865575 4.488808 17 C 3.540489 3.665220 1.395353 3.578464 4.884582 18 C 3.669232 4.397529 5.873519 4.266992 2.215828 19 C 4.443189 4.373029 2.449141 4.878720 5.823144 20 C 4.715147 4.820701 2.436212 4.643471 6.139188 21 C 4.798990 2.529501 3.432457 6.006839 5.383478 22 C 3.914182 4.486462 6.153447 4.777196 2.434962 23 C 5.054973 5.078536 2.790128 5.177277 6.507900 24 C 4.935173 5.536396 7.009764 5.305168 3.583005 25 C 5.598202 3.471375 4.013400 6.513573 6.174340 26 C 6.157033 6.686683 8.308603 6.563298 4.720353 27 C 5.212393 5.775195 7.007566 5.349935 4.119446 28 C 7.349310 7.819761 9.410531 7.634251 5.969769 29 C 6.575061 7.053774 8.279948 6.615471 5.505196 30 C 7.528948 7.979809 9.398258 7.657094 6.297705 31 C 8.912521 9.315684 10.705818 8.968464 7.718097 32 H 1.095536 2.816885 2.633989 2.162736 2.118227 33 H 2.857620 1.092954 3.454172 4.176293 2.632273 34 H 2.720488 1.090097 2.898705 4.205174 3.013698 35 H 2.156734 4.157003 3.525818 1.090357 2.726637 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440773 2.697628 3.754801 3.745027 39 H 3.719515 3.919086 2.131040 3.554144 4.901269 40 H 5.164358 5.043937 3.425743 5.676786 6.473865 41 H 5.594650 5.741801 3.423487 5.334111 6.994416 42 H 4.941542 2.862907 3.749469 6.235357 5.514695 43 H 4.949763 5.344540 7.149273 5.826937 3.494838 44 H 6.458264 4.454275 4.801492 7.240113 7.034438 45 H 6.335085 6.866047 8.578387 6.859838 4.841217 46 H 4.560336 5.158791 6.151010 4.602044 3.712584 47 H 8.289510 8.732517 10.400813 8.605171 6.867504 48 H 7.044922 7.487012 8.529251 6.954253 6.142282 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394158 4.197584 6.839888 4.125330 4.818382 22 C 6.637257 7.242006 1.368108 7.991671 8.513459 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897046 7.742091 1.474970 9.246087 9.113564 25 C 4.527220 4.172322 7.361978 5.128001 4.806499 26 C 9.113407 9.103347 2.508847 10.476020 10.470329 27 C 8.079070 7.506726 2.481873 9.378415 8.881038 28 C 10.306388 10.094901 3.779219 11.661059 11.474074 29 C 9.400939 8.676626 3.761310 10.682304 10.038923 30 C 10.435765 9.905012 4.267204 11.755370 11.279626 31 C 11.788900 11.129909 5.705714 13.093357 12.493645 32 H 2.764010 3.827935 4.316423 3.978455 4.790751 33 H 4.121786 4.472365 3.626683 5.449167 5.724484 34 H 2.942642 4.214245 4.642634 4.232657 5.214973 35 H 4.577631 3.786317 4.055880 5.598625 4.952842 36 H 3.417956 2.943263 5.331434 4.193485 3.797774 37 H 4.595766 4.579250 4.296010 5.552204 5.533378 38 H 3.969428 2.874382 4.901460 5.023334 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323650 4.700016 7.061390 3.989029 5.211882 43 H 7.551027 8.276478 2.211949 8.896370 9.535870 44 H 5.402217 4.693564 8.106458 5.875222 5.211918 45 H 9.239822 9.497025 2.735935 10.604705 10.837896 46 H 7.305303 6.537653 2.666694 8.560536 7.901791 47 H 11.245065 11.130003 4.657203 12.608262 12.507584 48 H 9.738727 8.759001 4.631821 10.965089 10.087380 21 22 23 24 25 21 C 0.000000 22 C 6.811439 0.000000 23 C 4.763860 8.815012 0.000000 24 C 7.894096 2.538500 9.762660 0.000000 25 C 2.088158 7.684532 5.228544 8.128345 0.000000 26 C 8.980115 3.028772 11.066726 1.400548 9.295095 27 C 8.047130 3.765216 9.704334 1.400289 7.931192 28 C 10.048176 4.410190 12.167562 2.421230 10.159212 29 C 9.221502 4.947469 10.938263 2.420434 8.923978 30 C 10.157344 5.207353 12.109947 2.792413 9.990691 31 C 11.415361 6.621859 13.386679 4.230940 11.103773 32 H 4.775938 4.234028 4.824283 5.696455 5.927204 33 H 3.249914 3.800402 6.104911 4.647117 3.886486 34 H 2.646205 4.410894 5.194189 5.927455 4.133392 35 H 6.317106 4.857266 5.723635 4.842778 6.503512 36 H 5.993547 5.800002 4.322661 6.365260 6.457587 37 H 6.880162 4.686020 5.939094 5.334313 7.534551 38 H 3.771900 5.611256 5.075616 5.596473 3.255611 39 H 4.695366 7.212740 3.374476 7.350507 4.263951 40 H 4.572072 8.505807 2.162047 9.972982 5.820616 41 H 5.659604 9.383922 2.139944 9.782492 5.328607 42 H 1.081186 6.830474 4.884102 8.231085 3.149098 43 H 7.528462 1.079716 9.783713 2.942528 8.467951 44 H 3.131976 8.537507 5.763330 8.743901 1.080287 45 H 9.133802 2.734615 11.312908 2.160692 9.671349 46 H 7.397592 4.023473 8.789967 2.144554 7.166115 47 H 10.926241 5.077215 13.163933 3.406426 11.098923 48 H 9.545809 5.889415 11.089660 3.405707 9.021123 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143350 8.076546 7.522088 8.388423 33 H 5.755060 4.908987 6.846534 6.150360 7.016349 34 H 6.962542 6.385357 8.189914 7.704132 8.516595 35 H 6.162561 4.636107 7.099721 5.818028 6.952365 36 H 7.643244 6.328627 8.696045 7.561446 8.660593 37 H 6.466071 5.532118 7.557647 6.772070 7.691285 38 H 6.937000 5.226524 7.792195 6.311387 7.520296 39 H 8.741375 6.936250 9.624976 8.014155 9.302244 40 H 11.144692 10.212324 12.378218 11.543047 12.560935 41 H 11.163375 9.420718 12.093975 10.500040 11.792800 42 H 9.247449 8.547063 10.396186 9.777028 10.636720 43 H 2.923156 4.302695 4.254192 5.302104 5.282166 44 H 9.916613 8.402500 10.679111 9.285022 10.390076 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339924 3.341170 0.000000 34 H 9.893788 2.573864 1.783482 0.000000 35 H 8.200744 3.061796 4.238087 4.687724 0.000000 36 H 9.943487 2.509400 4.736684 4.532750 1.778523 37 H 9.003751 2.491902 4.900985 4.835081 1.775137 38 H 8.697823 4.037875 2.548375 3.499533 3.434278 39 H 10.458438 4.277039 4.511727 4.671535 3.439431 40 H 13.925418 4.518390 6.127530 4.698702 6.488563 41 H 12.943053 5.762684 6.580694 6.223685 5.501797 42 H 11.942043 4.683706 3.643011 2.539144 6.703820 43 H 6.625248 5.171890 4.617356 5.172893 5.919776 44 H 11.413969 6.866885 4.775143 5.184956 7.118380 45 H 4.588771 6.832743 5.972493 6.974419 6.619812 46 H 4.605526 5.574613 4.396589 5.879905 3.792293 47 H 2.671225 8.955803 7.747495 9.034565 8.115534 48 H 2.672553 8.056065 6.631166 8.241811 6.046517 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052528 4.605675 2.415219 0.000000 40 H 5.022579 6.229382 5.996725 4.954909 0.000000 41 H 4.444055 6.216176 4.751085 2.506493 4.295010 42 H 6.219122 6.998025 4.581583 5.354651 4.198492 43 H 6.846023 5.664851 6.588534 8.267684 9.343636 44 H 7.141373 8.294927 3.774567 4.628948 6.596007 45 H 7.947499 6.666699 7.464470 9.247000 11.185458 46 H 5.505026 4.936373 4.299013 5.911040 9.446110 47 H 9.679175 8.465167 8.829163 10.685884 13.288416 48 H 7.813034 7.194284 6.398722 7.991254 11.882559 41 42 43 44 45 41 H 0.000000 42 H 6.138585 0.000000 43 H 10.425416 7.478766 0.000000 44 H 5.536360 4.164860 9.324061 0.000000 45 H 11.601785 9.278593 2.277366 10.372191 0.000000 46 H 8.396539 7.964864 4.766838 7.606854 4.292403 47 H 13.148097 11.227606 4.714404 11.628775 2.464818 48 H 10.444489 10.192790 6.321578 9.266676 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890460 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955687054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3002 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000225 -0.000003043 -0.000001692 2 9 0.000000050 -0.000002371 -0.000000990 3 9 0.000000197 0.000001185 -0.000001355 4 8 0.000000066 0.000001377 0.000000250 5 7 -0.000000369 -0.000001373 0.000002056 6 7 -0.000000102 -0.000000186 -0.000000838 7 7 0.000000071 0.000000365 0.000003072 8 7 -0.000000136 -0.000001003 0.000003882 9 7 -0.000000075 0.000002583 0.000001554 10 6 0.000000136 0.000000097 -0.000000049 11 6 0.000000148 -0.000000402 -0.000001594 12 6 -0.000000027 -0.000001335 0.000000987 13 6 0.000000182 0.000000386 -0.000000597 14 6 0.000000203 0.000000945 -0.000002791 15 6 0.000000398 -0.000000919 -0.000001465 16 6 -0.000000091 -0.000000783 -0.000000720 17 6 -0.000000066 0.000001782 -0.000000708 18 6 -0.000000236 -0.000001048 -0.000001092 19 6 -0.000000152 -0.000000636 -0.000001401 20 6 0.000000072 0.000002106 -0.000000577 21 6 -0.000000300 -0.000001765 0.000002746 22 6 0.000000015 -0.000002654 -0.000000971 23 6 0.000000248 0.000000929 -0.000001105 24 6 0.000000025 -0.000000262 -0.000000291 25 6 -0.000000475 -0.000000080 0.000004253 26 6 0.000000207 -0.000000993 -0.000000356 27 6 0.000000040 0.000001255 -0.000000022 28 6 -0.000000178 -0.000000247 0.000000128 29 6 0.000000172 0.000001828 0.000000790 30 6 0.000000078 0.000001243 0.000000512 31 6 -0.000000078 0.000001862 0.000001217 32 1 0.000000013 -0.000001312 -0.000002157 33 1 -0.000000120 -0.000001315 0.000001400 34 1 -0.000000205 -0.000002424 0.000000557 35 1 0.000000238 0.000001897 -0.000002246 36 1 0.000000243 0.000001419 -0.000003005 37 1 0.000000246 0.000000679 -0.000003862 38 1 -0.000000041 0.000001472 0.000001521 39 1 0.000000161 0.000002768 0.000000040 40 1 0.000000068 -0.000001536 -0.000001537 41 1 0.000000217 0.000003261 -0.000000488 42 1 -0.000000352 -0.000002900 0.000002208 43 1 0.000000003 -0.000003502 -0.000000954 44 1 -0.000000267 0.000000939 0.000004999 45 1 -0.000000075 -0.000002229 -0.000000716 46 1 0.000000110 0.000001736 0.000000208 47 1 -0.000000072 -0.000000894 0.000000138 48 1 0.000000033 0.000003095 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000097 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= -3.18D-12 DEPred=-4.30D-11 R= 7.41D-02 Trust test= 7.41D-02 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.53889805D-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= 2.97915127D-03 Quartic linear search produced a step of -0.52764. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 0.00000 2.73955 R9 2.53768 0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 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3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 -0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 -0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 -0.00000 0.00000 -0.00000 -3.13900 D111 3.12256 -0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 -0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D123 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.252898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742428 -1.575304 2.611108 2 9 0 -3.549010 -0.892834 1.752687 3 9 0 -6.948407 -0.977037 -1.461317 4 8 0 -0.786726 0.285428 -1.240535 5 7 0 -2.176573 2.001766 0.771947 6 7 0 1.562165 -1.048754 0.241946 7 7 0 -1.970185 2.735664 -0.340511 8 7 0 -3.793246 3.475017 0.761686 9 7 0 8.674540 0.822551 -1.718244 10 6 0 -1.503634 -0.190088 -0.129149 11 6 0 -0.871357 -1.552359 0.278028 12 6 0 -1.367117 0.826951 1.029336 13 6 0 -2.977650 -0.400925 -0.488533 14 6 0 -0.777684 -2.496308 -0.923302 15 6 0 0.491060 -1.368093 0.895007 16 6 0 -3.933642 -0.747353 0.463661 17 6 0 -3.427262 -0.257158 -1.801617 18 6 0 2.658344 -0.942793 1.073575 19 6 0 -5.271761 -0.946255 0.173254 20 6 0 -4.761813 -0.448899 -2.146721 21 6 0 -3.273808 2.445886 1.406108 22 6 0 2.401168 -1.189185 2.394511 23 6 0 -5.660472 -0.789926 -1.148803 24 6 0 3.961479 -0.574990 0.488684 25 6 0 -2.963025 3.608054 -0.300697 26 6 0 5.147295 -0.667904 1.228104 27 6 0 4.015776 -0.122122 -0.835240 28 6 0 6.361366 -0.307425 0.665612 29 6 0 5.226184 0.239278 -1.407627 30 6 0 6.402985 0.149095 -0.656882 31 6 0 7.661386 0.522241 -1.245566 32 1 0 -1.530175 -1.985192 1.038826 33 1 0 -0.318856 1.128056 1.100281 34 1 0 -1.690834 0.404721 1.980777 35 1 0 -0.106673 -2.071766 -1.670555 36 1 0 -1.762971 -2.646166 -1.370742 37 1 0 -0.385894 -3.465413 -0.607119 38 1 0 -1.007177 1.226947 -1.351379 39 1 0 -2.700797 0.003017 -2.562543 40 1 0 -5.980659 -1.210173 0.947699 41 1 0 -5.109345 -0.338277 -3.166632 42 1 0 -3.641012 1.995464 2.317833 43 1 0 3.078628 -1.157072 3.234632 44 1 0 -3.084635 4.365034 -1.061758 45 1 0 5.127626 -1.037428 2.247900 46 1 0 3.095201 -0.057287 -1.403579 47 1 0 7.278740 -0.382210 1.238583 48 1 0 5.267625 0.592342 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542663 4.240034 6.293558 0.000000 5 N 4.969759 3.350245 6.052366 2.987905 0.000000 6 N 2.561670 5.332050 8.679636 3.081408 4.854351 7 N 5.886830 4.476624 6.310551 2.866056 1.348617 8 N 7.035513 4.485517 5.892162 4.818872 2.187283 9 N 9.349406 12.822054 15.728350 9.488533 11.195456 10 C 3.804290 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127205 6.347192 2.385509 3.818291 12 C 3.566933 2.870811 6.372482 2.404665 1.449709 13 C 4.982561 2.364634 4.128575 2.415933 2.829038 14 C 3.956140 4.172804 6.377733 2.799781 5.006339 15 C 1.746747 4.157360 7.813504 2.987876 4.299692 16 C 5.211781 1.353031 3.584286 3.724781 3.277192 17 C 6.212565 3.612753 3.610055 2.753478 3.645572 18 C 2.536693 6.244592 9.935619 4.328064 5.669023 19 C 6.519916 2.337806 2.341775 4.861211 4.316184 20 C 7.362227 4.107718 2.351574 4.142671 4.605198 21 C 5.809659 3.367923 5.782837 4.225858 1.342880 22 C 1.716806 5.992026 10.115680 5.054771 5.811247 23 C 7.466651 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622740 11.090075 5.126009 6.663001 25 C 7.005440 4.981743 6.184931 4.081595 2.085482 26 C 4.705202 8.715015 12.394940 6.497355 7.808601 27 C 4.970297 8.032269 11.015269 4.836774 6.740855 28 C 6.079880 9.986991 13.495269 7.421597 8.845342 29 C 6.288641 9.395386 12.235316 6.015408 7.915662 30 C 6.759824 10.292416 13.422926 7.214650 8.892848 31 C 8.194243 11.690378 14.688106 8.451432 10.151098 32 H 2.793708 2.403858 6.051803 3.302107 4.047824 33 H 3.273694 3.865686 7.412432 2.531471 2.079010 34 H 3.199778 2.277826 6.434231 3.347909 2.061010 35 H 4.393186 4.995813 6.931922 2.490733 5.181116 36 H 4.824820 4.002488 5.448206 3.092612 5.134730 37 H 3.899052 4.710854 7.070237 3.825008 5.915944 38 H 5.158975 4.537577 6.337811 0.973316 2.544866 39 H 6.411985 4.488120 4.496153 2.343316 3.922835 40 H 6.935427 2.581013 2.606578 5.831135 4.981818 41 H 8.315994 5.190557 2.588100 4.773248 5.439611 42 H 5.661355 2.944507 5.835803 4.871669 2.129410 43 H 2.453881 6.796438 11.073653 6.086780 6.607587 44 H 7.963916 5.981799 6.605006 4.685673 3.126034 45 H 4.432966 8.691958 12.632993 6.992759 8.047760 46 H 4.894653 7.403086 10.085799 3.900435 6.063350 47 H 6.784591 10.851967 14.493274 8.464249 9.762378 48 H 7.113974 9.871680 12.354616 6.178095 8.226030 6 7 8 9 10 6 N 0.000000 7 N 5.209469 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611176 10.902675 12.985811 0.000000 10 C 3.205330 2.970248 4.412359 10.351129 0.000000 11 C 2.485347 4.469581 5.834884 10.037402 1.556068 12 C 3.566363 2.425563 3.601387 10.410767 1.547609 13 C 4.643619 3.297740 4.153453 11.780603 1.531774 14 C 2.987994 5.397707 6.898517 10.049442 2.544864 15 C 1.294501 4.942171 6.467517 8.865514 2.532863 16 C 5.508529 4.078390 4.235203 12.891530 2.562597 17 C 5.449510 3.635229 4.542422 12.150157 2.549900 18 C 1.380016 6.078978 7.825429 6.863330 4.397178 19 C 6.835040 4.972010 4.698926 14.184701 3.855128 20 C 6.786623 4.604023 4.979365 13.503176 3.841003 21 C 6.079014 2.198654 1.320684 12.456315 3.526881 22 C 2.314560 6.480241 7.924120 7.766404 4.755475 23 C 7.359868 5.167334 5.032519 14.436651 4.321898 24 C 2.458056 6.843438 8.752877 5.388561 5.513377 25 C 6.515955 1.322263 1.354851 12.049953 4.072485 26 C 3.737741 8.043839 9.864816 4.831550 6.804799 27 C 2.835345 6.651574 8.744736 4.834892 5.564806 28 C 4.874566 8.926781 10.836616 3.508616 7.905925 29 C 4.219615 7.691450 9.824766 3.511104 6.863622 30 C 5.067176 8.769287 10.818374 2.596150 7.931467 31 C 6.471570 9.923988 11.998189 1.157623 9.260205 32 H 3.327837 4.937880 5.917109 10.937141 2.141790 33 H 3.002246 2.717936 4.206455 9.429665 2.157013 34 H 3.964609 3.301471 3.915742 11.013551 2.200143 35 H 2.736646 5.324761 7.090375 9.246028 2.805021 36 H 4.026042 5.483467 6.792506 11.004289 2.764258 37 H 3.218087 6.405811 7.851958 10.085271 3.493644 38 H 3.784047 2.055594 4.157047 9.697100 1.936054 39 H 5.210011 3.597024 4.929374 11.436029 2.718803 40 H 7.577489 5.771743 5.174011 15.033765 4.716347 41 H 7.525439 5.224022 5.630720 13.908301 4.716929 42 H 6.375705 3.225888 2.152638 13.013011 3.915705 43 H 3.356720 7.309279 8.648374 7.730725 5.766040 44 H 7.252688 2.101676 2.149233 12.298713 4.911055 45 H 4.091026 8.444822 10.107074 5.636525 7.095206 46 H 2.457836 5.881227 8.038423 5.657044 4.774002 47 H 5.840959 9.887229 11.734330 3.484614 8.890315 48 H 4.855245 7.832872 10.030382 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171763 3.063572 1.393056 3.865564 4.488804 17 C 3.540497 3.665213 1.395353 3.578477 4.884588 18 C 3.669232 4.397532 5.873519 4.266992 2.215827 19 C 4.443185 4.373029 2.449141 4.878712 5.823141 20 C 4.715154 4.820694 2.436212 4.643482 6.139193 21 C 4.798989 2.529501 3.432449 6.006835 5.383483 22 C 3.914182 4.486478 6.153453 4.777191 2.434962 23 C 5.054975 5.078531 2.790128 5.177278 6.507901 24 C 4.935173 5.536396 7.009762 5.305170 3.583005 25 C 5.598202 3.471375 4.013404 6.513570 6.174338 26 C 6.157035 6.686678 8.308600 6.563306 4.720354 27 C 5.212390 5.775199 7.007563 5.349932 4.119444 28 C 7.349311 7.819754 9.410527 7.634258 5.969769 29 C 6.575059 7.053776 8.279944 6.615469 5.505194 30 C 7.528948 7.979805 9.398253 7.657097 6.297704 31 C 8.912520 9.315680 10.705813 8.968467 7.718096 32 H 1.095536 2.816882 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632273 34 H 2.720489 1.090097 2.898698 4.205174 3.013707 35 H 2.156734 4.157005 3.525818 1.090357 2.726636 36 H 2.170214 4.240237 2.700897 1.092451 3.442054 37 H 2.163085 4.697358 4.015264 1.092078 2.724734 38 H 3.224586 2.440769 2.697635 3.754803 3.745023 39 H 3.719527 3.919076 2.131040 3.554166 4.901279 40 H 5.164351 5.043938 3.425743 5.676772 6.473860 41 H 5.594660 5.741792 3.423487 5.334128 6.994424 42 H 4.941542 2.862909 3.749456 6.235353 5.514705 43 H 4.949762 5.344561 7.149281 5.826930 3.494838 44 H 6.458263 4.454275 4.801499 7.240111 7.034434 45 H 6.335089 6.866039 8.578385 6.859850 4.841219 46 H 4.560332 5.158802 6.151009 4.602035 3.712582 47 H 8.289511 8.732508 10.400808 8.605180 6.867504 48 H 7.044919 7.487016 8.529246 6.954248 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765459 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394166 4.197558 6.839894 4.125332 4.818354 22 C 6.637260 7.242014 1.368109 7.991673 8.513467 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742092 1.474970 9.246083 9.113566 25 C 4.527241 4.172306 7.361972 5.128023 4.806487 26 C 9.113402 9.103348 2.508848 10.476016 10.470330 27 C 8.079065 7.506726 2.481873 9.378411 8.881038 28 C 10.306382 10.094899 3.779219 11.661053 11.474073 29 C 9.400934 8.676624 3.761310 10.682299 10.038921 30 C 10.435760 9.905009 4.267204 11.755364 11.279624 31 C 11.788893 11.129905 5.705714 13.093350 12.493641 32 H 2.764002 3.827944 4.316422 3.978450 4.790760 33 H 4.121786 4.472362 3.626685 5.449167 5.724481 34 H 2.942635 4.214234 4.642646 4.232648 5.214961 35 H 4.577624 3.786330 4.055878 5.598619 4.952854 36 H 3.417943 2.943277 5.331434 4.193474 3.797786 37 H 4.595752 4.579263 4.296013 5.552192 5.533389 38 H 3.969437 2.874386 4.901451 5.023344 4.187878 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411826 41 H 3.837792 2.167775 8.870276 3.398654 1.083160 42 H 3.323647 4.699986 7.061403 3.989019 5.211847 43 H 7.551032 8.276489 2.211950 8.896375 9.535879 44 H 5.402241 4.693553 8.106447 5.875249 5.211911 45 H 9.239817 9.497027 2.735936 10.604702 10.837899 46 H 7.305300 6.537653 2.666694 8.560532 7.901790 47 H 11.245058 11.130002 4.657203 12.608257 12.507583 48 H 9.738722 8.758997 4.631821 10.965084 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811464 0.000000 23 C 4.763845 8.815017 0.000000 24 C 7.894095 2.538501 9.762658 0.000000 25 C 2.088158 7.684545 5.228550 8.128330 0.000000 26 C 8.980108 3.028770 11.066724 1.400548 9.295070 27 C 8.047132 3.765219 9.704332 1.400289 7.931180 28 C 10.048166 4.410188 12.167559 2.421230 10.159183 29 C 9.221501 4.947471 10.938259 2.420434 8.923961 30 C 10.157336 5.207354 12.109943 2.792413 9.990666 31 C 11.415352 6.621860 13.386674 4.230940 11.103744 32 H 4.775940 4.234026 4.824285 5.696454 5.927207 33 H 3.249915 3.800417 6.104908 4.647116 3.886485 34 H 2.646205 4.410918 5.194177 5.927464 4.133393 35 H 6.317102 4.857260 5.723637 4.842779 6.503508 36 H 5.993539 5.799998 4.322661 6.365261 6.457584 37 H 6.880159 4.686012 5.939093 5.334321 7.534550 38 H 3.771891 5.611257 5.075625 5.596459 3.255602 39 H 4.695331 7.212751 3.374477 7.350510 4.263919 40 H 4.572084 8.505806 2.162048 9.972977 5.820647 41 H 5.659568 9.383932 2.139944 9.782495 5.328584 42 H 1.081186 6.830506 4.884074 8.231093 3.149098 43 H 7.528496 1.079716 9.783720 2.942529 8.467973 44 H 3.131976 8.537516 5.763343 8.743880 1.080287 45 H 9.133793 2.734611 11.312908 2.160692 9.671323 46 H 7.397600 4.023477 8.789965 2.144554 7.166113 47 H 10.926228 5.077212 13.163930 3.406425 11.098889 48 H 9.545808 5.889418 11.089655 3.405707 9.021108 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755051 4.908994 6.846525 6.150365 7.016347 34 H 6.962546 6.385367 8.189917 7.704141 8.516601 35 H 6.162566 4.636102 7.099726 5.818025 6.952366 36 H 7.643251 6.328623 8.696051 7.561443 8.660595 37 H 6.466087 5.532118 7.557662 6.772072 7.691295 38 H 6.936981 5.226513 7.792174 6.311374 7.520278 39 H 8.741377 6.936252 9.624976 8.014154 9.302242 40 H 11.144687 10.212318 12.378212 11.543041 12.560929 41 H 11.163378 9.420719 12.093977 10.500039 11.792799 42 H 9.247452 8.547072 10.396187 9.777034 10.636723 43 H 2.923152 4.302700 4.254190 5.302109 5.282168 44 H 9.916582 8.402483 10.679074 9.284998 10.390043 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339920 3.341165 0.000000 34 H 9.893793 2.573862 1.783483 0.000000 35 H 8.200746 3.061796 4.238091 4.687726 0.000000 36 H 9.943489 2.509401 4.736684 4.532746 1.778523 37 H 9.003761 2.491901 4.900986 4.835081 1.775137 38 H 8.697804 4.037876 2.548373 3.499529 3.434281 39 H 10.458435 4.277053 4.511722 4.671525 3.439454 40 H 13.925411 4.518381 6.127530 4.698695 6.488553 41 H 12.943051 5.762695 6.580690 6.223671 5.501814 42 H 11.942044 4.683707 3.643014 2.539146 6.703816 43 H 6.625250 5.171888 4.617376 5.172923 5.919769 44 H 11.413931 6.866888 4.775141 5.184956 7.118377 45 H 4.588770 6.832747 5.972479 6.974421 6.619821 46 H 4.605526 5.574609 4.396605 5.879920 3.792281 47 H 2.671226 8.955805 7.747483 9.034566 8.115541 48 H 2.672554 8.056061 6.631175 8.241820 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791467 0.000000 39 H 3.052552 4.605699 2.415217 0.000000 40 H 5.022563 6.229363 5.996736 4.954909 0.000000 41 H 4.444074 6.216195 4.751090 2.506494 4.295010 42 H 6.219111 6.998022 4.581574 5.354617 4.198491 43 H 6.846017 5.664839 6.588539 8.267696 9.343638 44 H 7.141371 8.294926 3.774560 4.628918 6.596045 45 H 7.947511 6.666719 7.464449 9.247004 11.185453 46 H 5.505016 4.936364 4.299010 5.911043 9.446105 47 H 9.679184 8.465186 8.829140 10.685884 13.288409 48 H 7.813027 7.194282 6.398712 7.991251 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138543 0.000000 43 H 10.425427 7.478808 0.000000 44 H 5.536342 4.164859 9.324078 0.000000 45 H 11.601790 9.278595 2.277355 10.372158 0.000000 46 H 8.396540 7.964877 4.766845 7.606848 4.292403 47 H 13.148099 11.227604 4.714399 11.628733 2.464817 48 H 10.444486 10.192796 6.321584 9.266655 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5953943973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3440 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1535 405. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000002893 -0.000001600 2 9 -0.000000083 -0.000002262 -0.000001072 3 9 0.000000158 0.000001176 -0.000001367 4 8 0.000000061 0.000001279 0.000000532 5 7 -0.000000089 -0.000000875 0.000002417 6 7 0.000000144 -0.000000324 -0.000001009 7 7 -0.000000342 0.000000111 0.000003136 8 7 -0.000000271 -0.000001225 0.000003988 9 7 0.000000062 0.000002537 0.000001530 10 6 -0.000000018 -0.000000008 -0.000000296 11 6 0.000000014 -0.000000331 -0.000001773 12 6 -0.000000087 -0.000001323 0.000001026 13 6 -0.000000020 0.000000364 -0.000000450 14 6 0.000000224 0.000000993 -0.000002800 15 6 -0.000000090 -0.000001055 -0.000001431 16 6 0.000000074 -0.000000821 -0.000001059 17 6 0.000000175 0.000001750 -0.000000225 18 6 0.000000135 -0.000001048 -0.000000664 19 6 0.000000127 -0.000000570 -0.000001184 20 6 0.000000202 0.000002104 -0.000000684 21 6 -0.000000353 -0.000001833 0.000002665 22 6 -0.000000117 -0.000002528 -0.000001193 23 6 -0.000000017 0.000000880 -0.000001091 24 6 -0.000000007 -0.000000319 -0.000000322 25 6 -0.000000162 0.000000180 0.000004083 26 6 -0.000000117 -0.000001105 -0.000000401 27 6 0.000000082 0.000001247 0.000000265 28 6 -0.000000005 -0.000000323 0.000000109 29 6 0.000000002 0.000001944 0.000000661 30 6 0.000000028 0.000001159 0.000000657 31 6 0.000000011 0.000002010 0.000001128 32 1 0.000000095 -0.000001336 -0.000002255 33 1 -0.000000143 -0.000001301 0.000001404 34 1 -0.000000124 -0.000002420 0.000000486 35 1 0.000000224 0.000001887 -0.000002253 36 1 0.000000263 0.000001412 -0.000002998 37 1 0.000000286 0.000000631 -0.000003865 38 1 -0.000000070 0.000001443 0.000001424 39 1 0.000000124 0.000002705 -0.000000044 40 1 0.000000001 -0.000001519 -0.000001601 41 1 0.000000174 0.000003240 -0.000000554 42 1 -0.000000241 -0.000002949 0.000002192 43 1 -0.000000151 -0.000003487 -0.000001062 44 1 -0.000000256 0.000000988 0.000004948 45 1 -0.000000041 -0.000002223 -0.000000796 46 1 0.000000058 0.000001816 0.000000234 47 1 -0.000000041 -0.000000925 0.000000071 48 1 0.000000100 0.000003147 0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001449 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 0.000000050 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= -1.50D-11 DEPred=-2.25D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.52910696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 0.00000 0.00000 -0.00001 -0.00001 -2.87870 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79972 D7 1.32432 -0.00000 0.00000 -0.00001 -0.00001 1.32431 D8 3.02913 0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00001 0.00001 -1.02243 D11 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0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.032841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575281 2.611110 2 9 0 -3.549017 -0.892814 1.752687 3 9 0 -6.948405 -0.977035 -1.461325 4 8 0 -0.786725 0.285427 -1.240535 5 7 0 -2.176573 2.001763 0.771953 6 7 0 1.562167 -1.048762 0.241944 7 7 0 -1.970197 2.735661 -0.340508 8 7 0 -3.793246 3.475015 0.761707 9 7 0 8.674542 0.822544 -1.718244 10 6 0 -1.503634 -0.190089 -0.129151 11 6 0 -0.871357 -1.552360 0.278025 12 6 0 -1.367114 0.826950 1.029335 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777682 -2.496309 -0.923305 15 6 0 0.491059 -1.368093 0.895005 16 6 0 -3.933644 -0.747342 0.463659 17 6 0 -3.427257 -0.257170 -1.801622 18 6 0 2.658344 -0.942789 1.073575 19 6 0 -5.271763 -0.946243 0.173249 20 6 0 -4.761807 -0.448912 -2.146728 21 6 0 -3.273802 2.445884 1.406124 22 6 0 2.401163 -1.189165 2.394513 23 6 0 -5.660470 -0.789926 -1.148810 24 6 0 3.961479 -0.574991 0.488683 25 6 0 -2.963036 3.608052 -0.300684 26 6 0 5.147295 -0.667911 1.228102 27 6 0 4.015776 -0.122118 -0.835239 28 6 0 6.361368 -0.307434 0.665610 29 6 0 5.226184 0.239281 -1.407626 30 6 0 6.402985 0.149091 -0.656883 31 6 0 7.661388 0.522236 -1.245566 32 1 0 -1.530176 -1.985194 1.038822 33 1 0 -0.318853 1.128056 1.100277 34 1 0 -1.690827 0.404718 1.980777 35 1 0 -0.106672 -2.071764 -1.670558 36 1 0 -1.762968 -2.646168 -1.370745 37 1 0 -0.385889 -3.465412 -0.607123 38 1 0 -1.007184 1.226944 -1.351385 39 1 0 -2.700789 0.002994 -2.562548 40 1 0 -5.980665 -1.210151 0.947695 41 1 0 -5.109336 -0.338299 -3.166642 42 1 0 -3.640998 1.995461 2.317853 43 1 0 3.078621 -1.157038 3.234636 44 1 0 -3.084653 4.365031 -1.061743 45 1 0 5.127626 -1.037440 2.247896 46 1 0 3.095200 -0.057277 -1.403576 47 1 0 7.278742 -0.382225 1.238579 48 1 0 5.267625 0.592349 -2.431958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429346 0.000000 3 F 8.723042 4.678975 0.000000 4 O 4.542654 4.240034 6.293557 0.000000 5 N 4.969737 3.350226 6.052368 2.987909 0.000000 6 N 2.561670 5.332059 8.679637 3.081412 4.854358 7 N 5.886814 4.476602 6.310539 2.866060 1.348616 8 N 7.035487 4.485490 5.892169 4.818881 2.187283 9 N 9.349406 12.822059 15.728350 9.488534 11.195461 10 C 3.804282 2.866832 5.660346 1.405436 2.463545 11 C 2.836917 3.127217 6.347193 2.385509 3.818291 12 C 3.566914 2.870805 6.372485 2.404664 1.449709 13 C 4.982554 2.364634 4.128575 2.415933 2.829039 14 C 3.956148 4.172820 6.377733 2.799781 5.006341 15 C 1.746748 4.157369 7.813504 2.987875 4.299690 16 C 5.211779 1.353031 3.584286 3.724781 3.277183 17 C 6.212556 3.612753 3.610055 2.753478 3.645584 18 C 2.536693 6.244599 9.935619 4.328062 5.669020 19 C 6.519915 2.337805 2.341775 4.861210 4.316177 20 C 7.362220 4.107718 2.351574 4.142670 4.605209 21 C 5.809632 3.367900 5.782849 4.225865 1.342880 22 C 1.716806 5.992029 10.115677 5.054764 5.811230 23 C 7.466647 3.589917 1.338451 4.991812 4.860082 24 C 3.983416 7.622746 11.090074 5.126008 6.663002 25 C 7.005420 4.981716 6.184924 4.081603 2.085482 26 C 4.705203 8.715022 12.394940 6.497355 7.808603 27 C 4.970296 8.032273 11.015268 4.836773 6.740855 28 C 6.079881 9.986997 13.495268 7.421597 8.845345 29 C 6.288640 9.395390 12.235315 6.015407 7.915663 30 C 6.759823 10.292421 13.422925 7.214650 8.892851 31 C 8.194243 11.690383 14.688105 8.451433 10.151102 32 H 2.793711 2.403875 6.051804 3.302107 4.047823 33 H 3.273676 3.865684 7.412434 2.531468 2.079011 34 H 3.199753 2.277824 6.434240 3.347908 2.061009 35 H 4.393193 4.995825 6.931921 2.490732 5.181117 36 H 4.824827 4.002505 5.448207 3.092613 5.134734 37 H 3.899065 4.710875 7.070240 3.825007 5.915945 38 H 5.158969 4.537571 6.337801 0.973316 2.544873 39 H 6.411974 4.488120 4.496153 2.343315 3.922854 40 H 6.935429 2.581013 2.606577 5.831134 4.981807 41 H 8.315986 5.190556 2.588100 4.773247 5.439625 42 H 5.661322 2.944487 5.835826 4.871675 2.129409 43 H 2.453881 6.796437 11.073649 6.086770 6.607564 44 H 7.963898 5.981771 6.604992 4.685681 3.126034 45 H 4.432968 8.691966 12.632993 6.992759 8.047763 46 H 4.894651 7.403090 10.085797 3.900433 6.063347 47 H 6.784592 10.851975 14.493274 8.464250 9.762383 48 H 7.113973 9.871683 12.354614 6.178094 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209482 0.000000 8 N 7.029592 2.255001 0.000000 9 N 7.611176 10.902690 12.985820 0.000000 10 C 3.205333 2.970246 4.412362 10.351131 0.000000 11 C 2.485347 4.469581 5.834886 10.037403 1.556069 12 C 3.566366 2.425563 3.601387 10.410767 1.547609 13 C 4.643621 3.297733 4.153458 11.780603 1.531774 14 C 2.987990 5.397708 6.898522 10.049440 2.544865 15 C 1.294501 4.942173 6.467514 8.865515 2.532862 16 C 5.508534 4.078372 4.235192 12.891533 2.562598 17 C 5.449507 3.635233 4.542446 12.150155 2.549900 18 C 1.380016 6.078982 7.825425 6.863330 4.397177 19 C 6.835044 4.971991 4.698917 14.184703 3.855129 20 C 6.786620 4.604022 4.979389 13.503173 3.841003 21 C 6.079018 2.198654 1.320684 12.456318 3.526885 22 C 2.314559 6.480231 7.924099 7.766403 4.755468 23 C 7.359869 5.167323 5.032527 14.436651 4.321898 24 C 2.458056 6.843446 8.752877 5.388561 5.513377 25 C 6.515966 1.322263 1.354852 12.049969 4.072487 26 C 3.737740 8.043851 9.864819 4.831550 6.804800 27 C 2.835346 6.651581 8.744738 4.834893 5.564806 28 C 4.874566 8.926795 10.836620 3.508616 7.905925 29 C 4.219616 7.691460 9.824770 3.511104 6.863622 30 C 5.067176 8.769300 10.818378 2.596150 7.931467 31 C 6.471570 9.924002 11.998196 1.157623 9.260206 32 H 3.327837 4.937878 5.917108 10.937142 2.141790 33 H 3.002251 2.717939 4.206454 9.429664 2.157012 34 H 3.964607 3.301471 3.915741 11.013546 2.200144 35 H 2.736644 5.324762 7.090381 9.246027 2.805021 36 H 4.026039 5.483467 6.792515 11.004288 2.764260 37 H 3.218079 6.405812 7.851962 10.085265 3.493645 38 H 3.784058 2.055600 4.157057 9.697110 1.936053 39 H 5.210005 3.597040 4.929408 11.436025 2.718802 40 H 7.577496 5.771720 5.173991 15.033768 4.716348 41 H 7.525434 5.224027 5.630754 13.908296 4.716928 42 H 6.375705 3.225888 2.152638 13.013006 3.915709 43 H 3.356719 7.309263 8.648344 7.730724 5.766030 44 H 7.252702 2.101676 2.149234 12.298735 4.911056 45 H 4.091024 8.444834 10.107076 5.636525 7.095207 46 H 2.457839 5.881230 8.038423 5.657045 4.774000 47 H 5.840958 9.887244 11.734335 3.484613 8.890316 48 H 4.855246 7.832881 10.030386 3.488476 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171769 3.063570 1.393056 3.865573 4.488808 17 C 3.540491 3.665218 1.395353 3.578467 4.884583 18 C 3.669232 4.397527 5.873518 4.266992 2.215828 19 C 4.443189 4.373029 2.449141 4.878720 5.823145 20 C 4.715149 4.820699 2.436212 4.643474 6.139189 21 C 4.798990 2.529501 3.432457 6.006840 5.383479 22 C 3.914182 4.486463 6.153447 4.777196 2.434962 23 C 5.054975 5.078534 2.790128 5.177279 6.507901 24 C 4.935173 5.536393 7.009761 5.305169 3.583005 25 C 5.598203 3.471375 4.013402 6.513574 6.174339 26 C 6.157034 6.686677 8.308600 6.563303 4.720354 27 C 5.212391 5.775195 7.007562 5.349932 4.119445 28 C 7.349311 7.819754 9.410527 7.634255 5.969769 29 C 6.575059 7.053773 8.279944 6.615468 5.505195 30 C 7.528947 7.979804 9.398253 7.657095 6.297704 31 C 8.912520 9.315679 10.705813 8.968465 7.718096 32 H 1.095536 2.816883 2.633990 2.162737 2.118227 33 H 2.857620 1.092954 3.454172 4.176294 2.632272 34 H 2.720487 1.090097 2.898703 4.205174 3.013700 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240240 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440773 2.697628 3.754802 3.745026 39 H 3.719517 3.919084 2.131040 3.554149 4.901270 40 H 5.164358 5.043937 3.425743 5.676784 6.473866 41 H 5.594653 5.741799 3.423487 5.334115 6.994417 42 H 4.941542 2.862908 3.749468 6.235357 5.514697 43 H 4.949763 5.344541 7.149274 5.826937 3.494838 44 H 6.458265 4.454275 4.801495 7.240115 7.034437 45 H 6.335087 6.866039 8.578385 6.859845 4.841219 46 H 4.560333 5.158795 6.151007 4.602038 3.712582 47 H 8.289511 8.732509 10.400809 8.605176 6.867504 48 H 7.044919 7.487012 8.529246 6.954249 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765454 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394160 4.197581 6.839887 4.125330 4.818377 22 C 6.637258 7.242006 1.368108 7.991673 8.513460 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897044 7.742088 1.474970 9.246085 9.113562 25 C 4.527224 4.172321 7.361973 5.128005 4.806497 26 C 9.113405 9.103344 2.508848 10.476018 10.470327 27 C 8.079067 7.506722 2.481873 9.378412 8.881034 28 C 10.306385 10.094896 3.779219 11.661056 11.474070 29 C 9.400936 8.676620 3.761310 10.682300 10.038917 30 C 10.435762 9.905006 4.267204 11.755366 11.279621 31 C 11.788895 11.129902 5.705714 13.093352 12.493638 32 H 2.764010 3.827938 4.316423 3.978456 4.790755 33 H 4.121786 4.472365 3.626681 5.449166 5.724484 34 H 2.942639 4.214242 4.642636 4.232654 5.214970 35 H 4.577629 3.786319 4.055880 5.598624 4.952845 36 H 3.417954 2.943267 5.331435 4.193484 3.797778 37 H 4.595764 4.579254 4.296013 5.552204 5.533382 38 H 3.969428 2.874380 4.901456 5.023334 4.187870 39 H 3.352740 1.083720 6.544937 3.872409 2.150563 40 H 2.153782 3.871281 8.644062 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323650 4.700012 7.061391 3.989027 5.211876 43 H 7.551028 8.276479 2.211949 8.896372 9.535871 44 H 5.402222 4.693564 8.106451 5.875227 5.211918 45 H 9.239821 9.497023 2.735936 10.604705 10.837895 46 H 7.305301 6.537648 2.666694 8.560533 7.901786 47 H 11.245062 11.129999 4.657203 12.608260 12.507580 48 H 9.738723 8.758994 4.631821 10.965084 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763857 8.815014 0.000000 24 C 7.894092 2.538500 9.762658 0.000000 25 C 2.088158 7.684530 5.228545 8.128336 0.000000 26 C 8.980106 3.028772 11.066724 1.400548 9.295080 27 C 8.047130 3.765217 9.704331 1.400289 7.931187 28 C 10.048165 4.410190 12.167559 2.421230 10.159195 29 C 9.221500 4.947470 10.938258 2.420434 8.923971 30 C 10.157336 5.207353 12.109943 2.792413 9.990677 31 C 11.415353 6.621860 13.386674 4.230940 11.103758 32 H 4.775939 4.234028 4.824285 5.696455 5.927205 33 H 3.249914 3.800401 6.104910 4.647113 3.886486 34 H 2.646204 4.410898 5.194185 5.927456 4.133392 35 H 6.317106 4.857265 5.723635 4.842779 6.503513 36 H 5.993547 5.800002 4.322662 6.365261 6.457589 37 H 6.880162 4.686020 5.939096 5.334317 7.534553 38 H 3.771900 5.611254 5.075616 5.596466 3.255611 39 H 4.695361 7.212740 3.374476 7.350503 4.263947 40 H 4.572073 8.505808 2.162048 9.972981 5.820620 41 H 5.659598 9.383923 2.139944 9.782490 5.328603 42 H 1.081186 6.830478 4.884097 8.231084 3.149098 43 H 7.528465 1.079716 9.783715 2.942529 8.467950 44 H 3.131976 8.537505 5.763332 8.743890 1.080287 45 H 9.133790 2.734614 11.312908 2.160692 9.671332 46 H 7.397596 4.023474 8.789963 2.144554 7.166117 47 H 10.926228 5.077214 13.163930 3.406425 11.098903 48 H 9.545808 5.889416 11.089654 3.405707 9.021118 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143349 8.076547 7.522087 8.388423 33 H 5.755051 4.908988 6.846526 6.150360 7.016345 34 H 6.962540 6.385360 8.189912 7.704134 8.516595 35 H 6.162565 4.636104 7.099724 5.818025 6.952365 36 H 7.643248 6.328624 8.696048 7.561444 8.660593 37 H 6.466080 5.532116 7.557655 6.772069 7.691289 38 H 6.936991 5.226519 7.792184 6.311380 7.520287 39 H 8.741371 6.936245 9.624970 8.014149 9.302237 40 H 11.144692 10.212321 12.378216 11.543044 12.560932 41 H 11.163373 9.420713 12.093971 10.500034 11.792794 42 H 9.247443 8.547064 10.396179 9.777028 10.636716 43 H 2.923156 4.302697 4.254192 5.302106 5.282168 44 H 9.916596 8.402494 10.679091 9.285013 10.390060 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339919 3.341168 0.000000 34 H 9.893787 2.573862 1.783483 0.000000 35 H 8.200745 3.061796 4.238089 4.687724 0.000000 36 H 9.943488 2.509401 4.736685 4.532749 1.778523 37 H 9.003755 2.491902 4.900986 4.835080 1.775137 38 H 8.697813 4.037875 2.548377 3.499533 3.434279 39 H 10.458430 4.277043 4.511726 4.671532 3.439435 40 H 13.925415 4.518390 6.127529 4.698699 6.488561 41 H 12.943046 5.762688 6.580693 6.223681 5.501801 42 H 11.942038 4.683705 3.643011 2.539144 6.703820 43 H 6.625249 5.171890 4.617356 5.172898 5.919775 44 H 11.413950 6.866886 4.775143 5.184956 7.118382 45 H 4.588771 6.832746 5.972482 6.974415 6.619818 46 H 4.605526 5.574610 4.396596 5.879910 3.792285 47 H 2.671225 8.955805 7.747485 9.034561 8.115538 48 H 2.672553 8.056062 6.631169 8.241813 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052534 4.605681 2.415216 0.000000 40 H 5.022576 6.229380 5.996726 4.954909 0.000000 41 H 4.444061 6.216182 4.751083 2.506493 4.295010 42 H 6.219121 6.998025 4.581582 5.354646 4.198491 43 H 6.846022 5.664850 6.588533 8.267684 9.343638 44 H 7.141376 8.294929 3.774567 4.628945 6.596013 45 H 7.947507 6.666711 7.464460 9.246997 11.185459 46 H 5.505019 4.936366 4.299012 5.911036 9.446107 47 H 9.679180 8.465177 8.829151 10.685878 13.288414 48 H 7.813028 7.194281 6.398717 7.991246 11.882554 41 42 43 44 45 41 H 0.000000 42 H 6.138578 0.000000 43 H 10.425417 7.478771 0.000000 44 H 5.536358 4.164860 9.324059 0.000000 45 H 11.601785 9.278585 2.277363 10.372171 0.000000 46 H 8.396534 7.964869 4.766840 7.606855 4.292403 47 H 13.148094 11.227597 4.714403 11.628752 2.464818 48 H 10.444481 10.192791 6.321581 9.266670 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957224240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2400 726. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000137 -0.000003081 -0.000001673 2 9 0.000000024 -0.000002332 -0.000001091 3 9 0.000000143 0.000001160 -0.000001364 4 8 0.000000056 0.000001437 0.000000312 5 7 -0.000000231 -0.000001193 0.000002150 6 7 -0.000000068 -0.000000077 -0.000000894 7 7 -0.000000001 0.000000352 0.000003230 8 7 -0.000000354 -0.000001059 0.000003786 9 7 -0.000000056 0.000002590 0.000001556 10 6 0.000000063 0.000000026 -0.000000032 11 6 0.000000142 -0.000000436 -0.000001648 12 6 -0.000000172 -0.000001291 0.000000975 13 6 0.000000119 0.000000344 -0.000000536 14 6 0.000000211 0.000000961 -0.000002768 15 6 0.000000298 -0.000000922 -0.000001431 16 6 -0.000000071 -0.000000832 -0.000000792 17 6 0.000000015 0.000001839 -0.000000553 18 6 -0.000000199 -0.000001115 -0.000001041 19 6 -0.000000056 -0.000000624 -0.000001349 20 6 0.000000049 0.000002112 -0.000000603 21 6 -0.000000160 -0.000001949 0.000002785 22 6 0.000000023 -0.000002608 -0.000001006 23 6 0.000000251 0.000000905 -0.000001083 24 6 0.000000022 -0.000000261 -0.000000297 25 6 -0.000000319 0.000000000 0.000004106 26 6 0.000000065 -0.000001069 -0.000000360 27 6 -0.000000025 0.000001251 0.000000140 28 6 -0.000000103 -0.000000342 0.000000257 29 6 -0.000000002 0.000001933 0.000000667 30 6 -0.000000028 0.000001203 0.000000627 31 6 0.000000216 0.000001919 0.000001066 32 1 0.000000034 -0.000001326 -0.000002204 33 1 -0.000000178 -0.000001299 0.000001362 34 1 -0.000000147 -0.000002412 0.000000526 35 1 0.000000236 0.000001892 -0.000002255 36 1 0.000000239 0.000001427 -0.000003001 37 1 0.000000254 0.000000669 -0.000003864 38 1 0.000000006 0.000001461 0.000001521 39 1 0.000000133 0.000002751 0.000000011 40 1 0.000000061 -0.000001548 -0.000001564 41 1 0.000000205 0.000003264 -0.000000515 42 1 -0.000000337 -0.000002909 0.000002248 43 1 -0.000000033 -0.000003531 -0.000000984 44 1 -0.000000270 0.000000981 0.000004972 45 1 -0.000000065 -0.000002244 -0.000000762 46 1 0.000000108 0.000001767 0.000000212 47 1 -0.000000028 -0.000000912 0.000000108 48 1 0.000000070 0.000003127 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000068 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -7.73D-12 DEPred=-1.03D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.18680662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -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 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.042399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742429 -1.575312 2.611109 2 9 0 -3.549006 -0.892850 1.752686 3 9 0 -6.948408 -0.977027 -1.461313 4 8 0 -0.786723 0.285423 -1.240532 5 7 0 -2.176568 2.001764 0.771945 6 7 0 1.562164 -1.048756 0.241948 7 7 0 -1.970171 2.735664 -0.340511 8 7 0 -3.793242 3.475016 0.761670 9 7 0 8.674533 0.822563 -1.718246 10 6 0 -1.503633 -0.190092 -0.129147 11 6 0 -0.871358 -1.552363 0.278031 12 6 0 -1.367116 0.826948 1.029337 13 6 0 -2.977649 -0.400926 -0.488531 14 6 0 -0.777685 -2.496313 -0.923299 15 6 0 0.491059 -1.368098 0.895009 16 6 0 -3.933640 -0.747359 0.463662 17 6 0 -3.427263 -0.257149 -1.801614 18 6 0 2.658344 -0.942796 1.073577 19 6 0 -5.271759 -0.946258 0.173255 20 6 0 -4.761815 -0.448886 -2.146717 21 6 0 -3.273809 2.445884 1.406096 22 6 0 2.401169 -1.189191 2.394513 23 6 0 -5.660472 -0.789920 -1.148800 24 6 0 3.961477 -0.574991 0.488684 25 6 0 -2.963011 3.608054 -0.300705 26 6 0 5.147293 -0.667898 1.228105 27 6 0 4.015773 -0.122125 -0.835240 28 6 0 6.361363 -0.307416 0.665613 29 6 0 5.226179 0.239277 -1.407628 30 6 0 6.402980 0.149101 -0.656883 31 6 0 7.661381 0.522250 -1.245568 32 1 0 -1.530176 -1.985195 1.038828 33 1 0 -0.318855 1.128051 1.100286 34 1 0 -1.690838 0.404719 1.980778 35 1 0 -0.106674 -2.071771 -1.670552 36 1 0 -1.762972 -2.646170 -1.370739 37 1 0 -0.385896 -3.465417 -0.607116 38 1 0 -1.007170 1.226944 -1.351375 39 1 0 -2.700799 0.003031 -2.562538 40 1 0 -5.980657 -1.210182 0.947700 41 1 0 -5.109349 -0.338256 -3.166627 42 1 0 -3.641022 1.995461 2.317818 43 1 0 3.078630 -1.157079 3.234633 44 1 0 -3.084615 4.365034 -1.061766 45 1 0 5.127625 -1.037420 2.247902 46 1 0 3.095198 -0.057295 -1.403580 47 1 0 7.278737 -0.382196 1.238584 48 1 0 5.267619 0.592339 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429340 0.000000 3 F 8.723047 4.678976 0.000000 4 O 4.542663 4.240034 6.293559 0.000000 5 N 4.969763 3.350258 6.052362 2.987902 0.000000 6 N 2.561670 5.332044 8.679636 3.081405 4.854348 7 N 5.886830 4.476640 6.310556 2.866054 1.348617 8 N 7.035520 4.485534 5.892149 4.818866 2.187284 9 N 9.349406 12.822048 15.728345 9.488525 11.195444 10 C 3.804292 2.866830 5.660346 1.405436 2.463542 11 C 2.836916 3.127198 6.347194 2.385509 3.818291 12 C 3.566937 2.870815 6.372479 2.404665 1.449709 13 C 4.982563 2.364634 4.128574 2.415933 2.829037 14 C 3.956139 4.172794 6.377736 2.799781 5.006338 15 C 1.746747 4.157355 7.813506 2.987875 4.299692 16 C 5.211780 1.353031 3.584286 3.724782 3.277197 17 C 6.212569 3.612753 3.610055 2.753479 3.645563 18 C 2.536693 6.244587 9.935619 4.328061 5.669020 19 C 6.519916 2.337806 2.341775 4.861212 4.316187 20 C 7.362231 4.107718 2.351574 4.142672 4.605189 21 C 5.809668 3.367937 5.782822 4.225852 1.342880 22 C 1.716806 5.992023 10.115681 5.054770 5.811248 23 C 7.466653 3.589917 1.338452 4.991814 4.860077 24 C 3.983416 7.622735 11.090073 5.126003 6.662995 25 C 7.005443 4.981760 6.184930 4.081590 2.085482 26 C 4.705202 8.715010 12.394939 6.497349 7.808593 27 C 4.970297 8.032263 11.015266 4.836768 6.740848 28 C 6.079880 9.986986 13.495266 7.421590 8.845332 29 C 6.288641 9.395380 12.235312 6.015401 7.915653 30 C 6.759824 10.292410 13.422922 7.214643 8.892838 31 C 8.194243 11.690372 14.688101 8.451425 10.151087 32 H 2.793708 2.403848 6.051805 3.302107 4.047825 33 H 3.273695 3.865687 7.412430 2.531473 2.079010 34 H 3.199786 2.277827 6.434225 3.347909 2.061010 35 H 4.393185 4.995804 6.931924 2.490732 5.181114 36 H 4.824820 4.002478 5.448209 3.092613 5.134729 37 H 3.899050 4.710842 7.070241 3.825008 5.915944 38 H 5.158974 4.537581 6.337814 0.973316 2.544862 39 H 6.411990 4.488120 4.496154 2.343316 3.922822 40 H 6.935426 2.581013 2.606578 5.831135 4.981824 41 H 8.315999 5.190557 2.588100 4.773249 5.439599 42 H 5.661367 2.944516 5.835779 4.871663 2.129410 43 H 2.453882 6.796436 11.073654 6.086778 6.607589 44 H 7.963918 5.981817 6.605009 4.685668 3.126034 45 H 4.432967 8.691954 12.632993 6.992754 8.047754 46 H 4.894653 7.403081 10.085795 3.900430 6.063344 47 H 6.784591 10.851962 14.493272 8.464242 9.762368 48 H 7.113974 9.871673 12.354610 6.178087 8.226021 6 7 8 9 10 6 N 0.000000 7 N 5.209461 0.000000 8 N 7.029580 2.255001 0.000000 9 N 7.611175 10.902652 12.985796 0.000000 10 C 3.205328 2.970249 4.412355 10.351124 0.000000 11 C 2.485347 4.469581 5.834882 10.037401 1.556068 12 C 3.566361 2.425563 3.601388 10.410761 1.547609 13 C 4.643618 3.297744 4.153446 11.780597 1.531774 14 C 2.987995 5.397707 6.898512 10.049443 2.544864 15 C 1.294501 4.942168 6.467517 8.865514 2.532863 16 C 5.508526 4.078401 4.235206 12.891524 2.562597 17 C 5.449511 3.635226 4.542402 12.150152 2.549901 18 C 1.380016 6.078968 7.825426 6.863330 4.397176 19 C 6.835037 4.972021 4.698927 14.184695 3.855128 20 C 6.786624 4.604021 4.979343 13.503170 3.841004 21 C 6.079012 2.198654 1.320684 12.456306 3.526877 22 C 2.314560 6.480235 7.924123 7.766404 4.755474 23 C 7.359867 5.167339 5.032507 14.436646 4.321898 24 C 2.458056 6.843424 8.752870 5.388561 5.513374 25 C 6.515947 1.322263 1.354851 12.049930 4.072484 26 C 3.737741 8.043823 9.864809 4.831551 6.804796 27 C 2.835344 6.651559 8.744727 4.834892 5.564802 28 C 4.874566 8.926763 10.836606 3.508617 7.905920 29 C 4.219614 7.691433 9.824755 3.511104 6.863617 30 C 5.067175 8.769268 10.818361 2.596150 7.931462 31 C 6.471569 9.923967 11.998175 1.157623 9.260200 32 H 3.327837 4.937882 5.917109 10.937141 2.141791 33 H 3.002243 2.717934 4.206456 9.429659 2.157013 34 H 3.964612 3.301471 3.915743 11.013550 2.200143 35 H 2.736647 5.324759 7.090368 9.246028 2.805020 36 H 4.026042 5.483469 6.792501 11.004289 2.764258 37 H 3.218089 6.405811 7.851955 10.085274 3.493644 38 H 3.784041 2.055590 4.157040 9.697087 1.936054 39 H 5.210014 3.597014 4.929348 11.436023 2.718804 40 H 7.577486 5.771757 5.174019 15.033759 4.716347 41 H 7.525441 5.224017 5.630692 13.908296 4.716929 42 H 6.375707 3.225888 2.152638 13.013009 3.915700 43 H 3.356720 7.309274 8.648379 7.730726 5.766040 44 H 7.252679 2.101676 2.149233 12.298684 4.911054 45 H 4.091026 8.444807 10.107069 5.636526 7.095204 46 H 2.457834 5.881215 8.038415 5.657044 4.773998 47 H 5.840959 9.887209 11.734319 3.484615 8.890310 48 H 4.855243 7.832855 10.030369 3.488475 7.194790 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530892 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879078 3.857660 2.487735 0.000000 16 C 3.171760 3.063572 1.393057 3.865559 4.488802 17 C 3.540502 3.665209 1.395353 3.578485 4.884592 18 C 3.669231 4.397531 5.873518 4.266992 2.215827 19 C 4.443183 4.373028 2.449141 4.878709 5.823140 20 C 4.715158 4.820690 2.436212 4.643489 6.139196 21 C 4.798987 2.529501 3.432440 6.006831 5.383485 22 C 3.914182 4.486479 6.153453 4.777191 2.434962 23 C 5.054976 5.078528 2.790128 5.177281 6.507902 24 C 4.935172 5.536393 7.009759 5.305171 3.583004 25 C 5.598201 3.471375 4.013404 6.513568 6.174336 26 C 6.157035 6.686674 8.308598 6.563308 4.720354 27 C 5.212389 5.775196 7.007559 5.349931 4.119443 28 C 7.349311 7.819749 9.410523 7.634260 5.969769 29 C 6.575057 7.053772 8.279939 6.615468 5.505193 30 C 7.528947 7.979801 9.398248 7.657098 6.297703 31 C 8.912519 9.315675 10.705807 8.968468 7.718095 32 H 1.095536 2.816882 2.633992 2.162736 2.118227 33 H 2.857618 1.092954 3.454171 4.176294 2.632273 34 H 2.720490 1.090097 2.898695 4.205175 3.013711 35 H 2.156734 4.157005 3.525818 1.090357 2.726636 36 H 2.170214 4.240237 2.700898 1.092451 3.442054 37 H 2.163085 4.697358 4.015265 1.092078 2.724734 38 H 3.224586 2.440768 2.697637 3.754804 3.745020 39 H 3.719534 3.919071 2.131040 3.554179 4.901284 40 H 5.164347 5.043939 3.425743 5.676767 6.473857 41 H 5.594666 5.741787 3.423487 5.334138 6.994428 42 H 4.941541 2.862909 3.749443 6.235348 5.514709 43 H 4.949763 5.344563 7.149282 5.826930 3.494838 44 H 6.458262 4.454275 4.801501 7.240109 7.034431 45 H 6.335090 6.866035 8.578384 6.859853 4.841220 46 H 4.560329 5.158800 6.151005 4.602032 3.712580 47 H 8.289512 8.732503 10.400805 8.605183 6.867504 48 H 7.044916 7.487012 8.529240 6.954246 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623023 6.765459 0.000000 19 C 1.383641 2.788754 7.981048 0.000000 20 C 2.754820 1.391721 8.103887 2.426868 0.000000 21 C 3.394165 4.197539 6.839894 4.125328 4.818333 22 C 6.637259 7.242016 1.368109 7.991673 8.513469 23 C 2.363005 2.386888 8.611912 1.386856 1.385542 24 C 7.897038 7.742091 1.474970 9.246080 9.113565 25 C 4.527251 4.172295 7.361964 5.128032 4.806476 26 C 9.113398 9.103347 2.508848 10.476013 10.470330 27 C 8.079061 7.506723 2.481873 9.378406 8.881035 28 C 10.306378 10.094897 3.779219 11.661050 11.474071 29 C 9.400929 8.676619 3.761310 10.682294 10.038916 30 C 10.435755 9.905005 4.267204 11.755360 11.279621 31 C 11.788888 11.129900 5.705714 13.093345 12.493637 32 H 2.763999 3.827949 4.316422 3.978448 4.790765 33 H 4.121787 4.472360 3.626683 5.449166 5.724478 34 H 2.942632 4.214229 4.642649 4.232644 5.214954 35 H 4.577619 3.786336 4.055879 5.598617 4.952860 36 H 3.417938 2.943287 5.331435 4.193471 3.797796 37 H 4.595747 4.579272 4.296014 5.552189 5.533399 38 H 3.969440 2.874386 4.901444 5.023348 4.187879 39 H 3.352741 1.083720 6.544947 3.872409 2.150564 40 H 2.153782 3.871282 8.644054 1.082569 3.411827 41 H 3.837792 2.167775 8.870278 3.398654 1.083160 42 H 3.323640 4.699964 7.061409 3.989005 5.211821 43 H 7.551031 8.276491 2.211950 8.896375 9.535881 44 H 5.402253 4.693544 8.106437 5.875262 5.211904 45 H 9.239815 9.497027 2.735936 10.604701 10.837900 46 H 7.305295 6.537650 2.666694 8.560528 7.901787 47 H 11.245054 11.129999 4.657203 12.608254 12.507582 48 H 9.738716 8.758992 4.631820 10.965078 10.087371 21 22 23 24 25 21 C 0.000000 22 C 6.811469 0.000000 23 C 4.763830 8.815018 0.000000 24 C 7.894093 2.538501 9.762656 0.000000 25 C 2.088158 7.684542 5.228550 8.128317 0.000000 26 C 8.980105 3.028770 11.066723 1.400548 9.295056 27 C 8.047127 3.765219 9.704328 1.400289 7.931166 28 C 10.048161 4.410189 12.167557 2.421230 10.159166 29 C 9.221494 4.947472 10.938255 2.420434 8.923944 30 C 10.157330 5.207354 12.109939 2.792413 9.990647 31 C 11.415344 6.621861 13.386670 4.230940 11.103723 32 H 4.775939 4.234026 4.824287 5.696454 5.927208 33 H 3.249917 3.800416 6.104906 4.647112 3.886484 34 H 2.646207 4.410924 5.194171 5.927465 4.133393 35 H 6.317096 4.857260 5.723638 4.842779 6.503503 36 H 5.993533 5.799998 4.322664 6.365262 6.457583 37 H 6.880156 4.686012 5.939096 5.334322 7.534548 38 H 3.771884 5.611253 5.075628 5.596449 3.255596 39 H 4.695309 7.212754 3.374477 7.350509 4.263900 40 H 4.572085 8.505805 2.162048 9.972973 5.820661 41 H 5.659543 9.383935 2.139944 9.782496 5.328568 42 H 1.081186 6.830517 4.884052 8.231096 3.149097 43 H 7.528504 1.079716 9.783721 2.942530 8.467971 44 H 3.131976 8.537511 5.763347 8.743864 1.080287 45 H 9.133792 2.734611 11.312908 2.160692 9.671310 46 H 7.397596 4.023478 8.789960 2.144554 7.166101 47 H 10.926222 5.077212 13.163927 3.406425 11.098870 48 H 9.545801 5.889418 11.089649 3.405707 9.021090 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143347 8.076548 7.522085 8.388422 33 H 5.755045 4.908991 6.846519 6.150362 7.016342 34 H 6.962547 6.385368 8.189918 7.704141 8.516601 35 H 6.162568 4.636101 7.099727 5.818024 6.952366 36 H 7.643253 6.328622 8.696052 7.561442 8.660595 37 H 6.466090 5.532117 7.557666 6.772072 7.691297 38 H 6.936971 5.226503 7.792162 6.311362 7.520266 39 H 8.741377 6.936249 9.624974 8.014150 9.302239 40 H 11.144683 10.212313 12.378208 11.543036 12.560924 41 H 11.163379 9.420717 12.093976 10.500036 11.792796 42 H 9.247456 8.547073 10.396189 9.777033 10.636723 43 H 2.923152 4.302701 4.254190 5.302110 5.282169 44 H 9.916563 8.402465 10.679051 9.284976 10.390018 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083822 3.874527 2.151523 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339915 3.341163 0.000000 34 H 9.893792 2.573863 1.783483 0.000000 35 H 8.200746 3.061796 4.238092 4.687727 0.000000 36 H 9.943489 2.509401 4.736684 4.532746 1.778523 37 H 9.003764 2.491901 4.900986 4.835083 1.775137 38 H 8.697791 4.037876 2.548372 3.499528 3.434281 39 H 10.458430 4.277060 4.511720 4.671520 3.439465 40 H 13.925406 4.518377 6.127529 4.698691 6.488548 41 H 12.943047 5.762702 6.580686 6.223664 5.501823 42 H 11.942043 4.683706 3.643018 2.539148 6.703811 43 H 6.625251 5.171888 4.617375 5.172929 5.919769 44 H 11.413904 6.866890 4.775140 5.184957 7.118371 45 H 4.588771 6.832749 5.972473 6.974423 6.619823 46 H 4.605526 5.574607 4.396606 5.879921 3.792278 47 H 2.671226 8.955806 7.747475 9.034566 8.115543 48 H 2.672554 8.056059 6.631173 8.241821 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946216 4.791467 0.000000 39 H 3.052567 4.605712 2.415214 0.000000 40 H 5.022557 6.229357 5.996740 4.954909 0.000000 41 H 4.444087 6.216208 4.751090 2.506494 4.295010 42 H 6.219103 6.998019 4.581568 5.354594 4.198483 43 H 6.846017 5.664839 6.588535 8.267699 9.343637 44 H 7.141371 8.294924 3.774554 4.628899 6.596063 45 H 7.947514 6.666724 7.464439 9.247005 11.185451 46 H 5.505013 4.936361 4.299002 5.911040 9.446100 47 H 9.679187 8.465191 8.829127 10.685882 13.288405 48 H 7.813024 7.194280 6.398701 7.991246 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138513 0.000000 43 H 10.425430 7.478822 0.000000 44 H 5.536328 4.164859 9.324074 0.000000 45 H 11.601792 9.278601 2.277354 10.372141 0.000000 46 H 8.396538 7.964877 4.766846 7.606833 4.292404 47 H 13.148098 11.227606 4.714399 11.628709 2.464817 48 H 10.444481 10.192794 6.321585 9.266632 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958005776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2040 95. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2960 311. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002774 -0.000001560 2 9 -0.000000147 -0.000002147 -0.000001083 3 9 0.000000187 0.000001165 -0.000001370 4 8 0.000000006 0.000001198 0.000000566 5 7 -0.000000001 -0.000000853 0.000002555 6 7 0.000000118 -0.000000423 -0.000001165 7 7 -0.000000500 0.000000081 0.000002936 8 7 -0.000000132 -0.000001278 0.000003996 9 7 0.000000137 0.000002507 0.000001520 10 6 0.000000022 -0.000000021 -0.000000378 11 6 0.000000078 -0.000000449 -0.000001791 12 6 -0.000000160 -0.000001332 0.000001005 13 6 0.000000035 0.000000324 -0.000000410 14 6 0.000000247 0.000001031 -0.000002771 15 6 -0.000000323 -0.000001056 -0.000001448 16 6 0.000000063 -0.000000902 -0.000001087 17 6 0.000000164 0.000001770 -0.000000153 18 6 0.000000264 -0.000001012 -0.000000504 19 6 0.000000176 -0.000000502 -0.000001141 20 6 0.000000239 0.000002045 -0.000000671 21 6 -0.000000489 -0.000001687 0.000002753 22 6 -0.000000176 -0.000002524 -0.000001186 23 6 -0.000000083 0.000000887 -0.000001116 24 6 0.000000006 -0.000000360 -0.000000342 25 6 -0.000000203 0.000000277 0.000004117 26 6 -0.000000119 -0.000001048 -0.000000331 27 6 0.000000147 0.000001177 0.000000255 28 6 0.000000153 -0.000000286 -0.000000194 29 6 0.000000209 0.000002031 0.000000717 30 6 0.000000083 0.000001136 0.000000717 31 6 -0.000000316 0.000001974 0.000001258 32 1 0.000000128 -0.000001326 -0.000002300 33 1 -0.000000095 -0.000001279 0.000001426 34 1 -0.000000134 -0.000002407 0.000000478 35 1 0.000000209 0.000001872 -0.000002255 36 1 0.000000236 0.000001424 -0.000003016 37 1 0.000000283 0.000000630 -0.000003871 38 1 -0.000000068 0.000001472 0.000001411 39 1 0.000000139 0.000002651 -0.000000078 40 1 -0.000000015 -0.000001490 -0.000001625 41 1 0.000000179 0.000003199 -0.000000558 42 1 -0.000000163 -0.000002985 0.000002218 43 1 -0.000000188 -0.000003483 -0.000001089 44 1 -0.000000227 0.000000941 0.000004952 45 1 -0.000000064 -0.000002222 -0.000000824 46 1 -0.000000010 0.000001859 0.000000249 47 1 -0.000000106 -0.000000939 0.000000023 48 1 0.000000097 0.000003136 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004952 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000895 RMS 0.000000126 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 2.32D-11 DEPred=-2.04D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05318 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.58191920D-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= 2.97915138D-03 Quartic linear search produced a step of -0.70230. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 0.00000 -0.00000 2.89463 R19 2.89258 0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R29 2.61470 0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 0.00000 1.55921 A2 1.87739 0.00000 -0.00000 -0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 0.00000 -0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 -0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A32 1.91981 0.00000 -0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 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0.00000 0.00000 -3.14016 D83 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D84 -0.00826 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D85 0.00616 -0.00000 -0.00000 0.00000 0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 0.00000 -3.12511 D87 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95249 0.00000 0.00001 -0.00000 0.00001 -2.95248 D90 0.18953 0.00000 0.00002 -0.00000 0.00001 0.18954 D91 0.19918 0.00000 0.00002 -0.00000 0.00002 0.19919 D92 -2.94199 0.00000 0.00002 -0.00000 0.00002 -2.94197 D93 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 0.00000 0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D98 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D99 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D102 0.02411 0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00897 -0.00000 -0.00000 0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 -0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 -0.00000 0.00000 -3.13900 D111 3.12257 0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 0.00000 -0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.618160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575288 2.611110 2 9 0 -3.549014 -0.892824 1.752686 3 9 0 -6.948405 -0.977036 -1.461324 4 8 0 -0.786724 0.285430 -1.240533 5 7 0 -2.176575 2.001764 0.771953 6 7 0 1.562166 -1.048759 0.241945 7 7 0 -1.970194 2.735662 -0.340507 8 7 0 -3.793249 3.475014 0.761699 9 7 0 8.674542 0.822544 -1.718246 10 6 0 -1.503633 -0.190088 -0.129149 11 6 0 -0.871357 -1.552359 0.278027 12 6 0 -1.367116 0.826951 1.029337 13 6 0 -2.977649 -0.400924 -0.488534 14 6 0 -0.777682 -2.496307 -0.923304 15 6 0 0.491060 -1.368093 0.895006 16 6 0 -3.933643 -0.747347 0.463659 17 6 0 -3.427258 -0.257164 -1.801621 18 6 0 2.658344 -0.942790 1.073575 19 6 0 -5.271762 -0.946248 0.173249 20 6 0 -4.761808 -0.448906 -2.146726 21 6 0 -3.273807 2.445884 1.406119 22 6 0 2.401166 -1.189170 2.394513 23 6 0 -5.660470 -0.789926 -1.148809 24 6 0 3.961480 -0.574991 0.488683 25 6 0 -2.963034 3.608051 -0.300688 26 6 0 5.147295 -0.667908 1.228103 27 6 0 4.015777 -0.122123 -0.835240 28 6 0 6.361367 -0.307430 0.665610 29 6 0 5.226184 0.239276 -1.407628 30 6 0 6.402986 0.149091 -0.656884 31 6 0 7.661388 0.522235 -1.245568 32 1 0 -1.530175 -1.985193 1.038824 33 1 0 -0.318855 1.128057 1.100281 34 1 0 -1.690831 0.404719 1.980779 35 1 0 -0.106672 -2.071762 -1.670557 36 1 0 -1.762969 -2.646166 -1.370743 37 1 0 -0.385889 -3.465411 -0.607122 38 1 0 -1.007181 1.226947 -1.351380 39 1 0 -2.700791 0.003006 -2.562546 40 1 0 -5.980663 -1.210162 0.947695 41 1 0 -5.109338 -0.338289 -3.166639 42 1 0 -3.641006 1.995461 2.317846 43 1 0 3.078624 -1.157048 3.234635 44 1 0 -3.084649 4.365030 -1.061749 45 1 0 5.127626 -1.037433 2.247898 46 1 0 3.095201 -0.057285 -1.403579 47 1 0 7.278741 -0.382217 1.238581 48 1 0 5.267626 0.592341 -2.431961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542656 4.240034 6.293558 0.000000 5 N 4.969744 3.350234 6.052366 2.987907 0.000000 6 N 2.561670 5.332056 8.679636 3.081410 4.854357 7 N 5.886819 4.476610 6.310542 2.866057 1.348616 8 N 7.035497 4.485501 5.892164 4.818877 2.187283 9 N 9.349406 12.822058 15.728348 9.488533 11.195462 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127212 6.347192 2.385509 3.818291 12 C 3.566920 2.870807 6.372483 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172812 6.377732 2.799781 5.006340 15 C 1.746748 4.157366 7.813504 2.987875 4.299692 16 C 5.211780 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645578 18 C 2.536693 6.244596 9.935618 4.328062 5.669023 19 C 6.519916 2.337806 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351574 4.142671 4.605203 21 C 5.809642 3.367910 5.782843 4.225862 1.342880 22 C 1.716806 5.992028 10.115678 5.054765 5.811237 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622745 11.090074 5.126007 6.663004 25 C 7.005427 4.981726 6.184924 4.081599 2.085482 26 C 4.705203 8.715020 12.394940 6.497353 7.808604 27 C 4.970297 8.032272 11.015268 4.836773 6.740859 28 C 6.079880 9.986995 13.495268 7.421596 8.845346 29 C 6.288640 9.395389 12.235314 6.015407 7.915667 30 C 6.759823 10.292420 13.422925 7.214649 8.892852 31 C 8.194243 11.690382 14.688104 8.451432 10.151103 32 H 2.793711 2.403868 6.051804 3.302107 4.047824 33 H 3.273682 3.865684 7.412433 2.531469 2.079010 34 H 3.199762 2.277825 6.434237 3.347908 2.061010 35 H 4.393191 4.995819 6.931919 2.490732 5.181116 36 H 4.824825 4.002496 5.448205 3.092614 5.134732 37 H 3.899061 4.710866 7.070239 3.825007 5.915945 38 H 5.158970 4.537573 6.337804 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922845 40 H 6.935429 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773248 5.439618 42 H 5.661335 2.944496 5.835817 4.871672 2.129410 43 H 2.453881 6.796438 11.073651 6.086772 6.607573 44 H 7.963904 5.981781 6.604994 4.685677 3.126034 45 H 4.432968 8.691964 12.632993 6.992758 8.047763 46 H 4.894652 7.403089 10.085797 3.900434 6.063352 47 H 6.784592 10.851972 14.493273 8.464248 9.762382 48 H 7.113974 9.871683 12.354613 6.178094 8.226035 6 7 8 9 10 6 N 0.000000 7 N 5.209479 0.000000 8 N 7.029591 2.255001 0.000000 9 N 7.611176 10.902687 12.985820 0.000000 10 C 3.205332 2.970246 4.412360 10.351130 0.000000 11 C 2.485347 4.469581 5.834885 10.037402 1.556069 12 C 3.566367 2.425563 3.601388 10.410770 1.547609 13 C 4.643620 3.297734 4.153455 11.780603 1.531774 14 C 2.987991 5.397707 6.898519 10.049439 2.544865 15 C 1.294501 4.942172 6.467516 8.865515 2.532862 16 C 5.508532 4.078378 4.235195 12.891532 2.562598 17 C 5.449508 3.635229 4.542434 12.150155 2.549900 18 C 1.380016 6.078981 7.825428 6.863330 4.397177 19 C 6.835042 4.971997 4.698919 14.184701 3.855128 20 C 6.786621 4.604020 4.979377 13.503173 3.841003 21 C 6.079019 2.198654 1.320684 12.456320 3.526883 22 C 2.314560 6.480234 7.924108 7.766404 4.755470 23 C 7.359868 5.167326 5.032521 14.436650 4.321898 24 C 2.458056 6.843445 8.752880 5.388561 5.513377 25 C 6.515963 1.322263 1.354851 12.049967 4.072485 26 C 3.737741 8.043848 9.864820 4.831551 6.804800 27 C 2.835346 6.651582 8.744741 4.834892 5.564806 28 C 4.874566 8.926791 10.836621 3.508616 7.905925 29 C 4.219615 7.691460 9.824773 3.511104 6.863622 30 C 5.067176 8.769298 10.818380 2.596150 7.931467 31 C 6.471570 9.924000 11.998197 1.157623 9.260206 32 H 3.327837 4.937878 5.917108 10.937141 2.141790 33 H 3.002252 2.717938 4.206454 9.429667 2.157013 34 H 3.964610 3.301471 3.915742 11.013551 2.200144 35 H 2.736644 5.324760 7.090377 9.246026 2.805020 36 H 4.026040 5.483466 6.792510 11.004287 2.764260 37 H 3.218080 6.405811 7.851960 10.085264 3.493645 38 H 3.784055 2.055597 4.157052 9.697107 1.936053 39 H 5.210007 3.597031 4.929393 11.436025 2.718803 40 H 7.577493 5.771728 5.173998 15.033767 4.716348 41 H 7.525435 5.224022 5.630738 13.908296 4.716928 42 H 6.375707 3.225888 2.152638 13.013012 3.915708 43 H 3.356720 7.309269 8.648356 7.730725 5.766033 44 H 7.252698 2.101676 2.149233 12.298730 4.911054 45 H 4.091025 8.444830 10.107076 5.636525 7.095206 46 H 2.457837 5.881233 8.038428 5.657044 4.774001 47 H 5.840958 9.887239 11.734335 3.484613 8.890315 48 H 4.855246 7.832882 10.030390 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865568 4.488806 17 C 3.540494 3.665216 1.395353 3.578471 4.884585 18 C 3.669232 4.397531 5.873519 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878715 5.823143 20 C 4.715151 4.820697 2.436212 4.643476 6.139191 21 C 4.798990 2.529501 3.432453 6.006838 5.383482 22 C 3.914182 4.486469 6.153449 4.777195 2.434962 23 C 5.054974 5.078533 2.790128 5.177278 6.507901 24 C 4.935173 5.536396 7.009761 5.305168 3.583005 25 C 5.598202 3.471375 4.013401 6.513571 6.174339 26 C 6.157034 6.686679 8.308600 6.563303 4.720354 27 C 5.212390 5.775199 7.007562 5.349930 4.119444 28 C 7.349311 7.819756 9.410527 7.634256 5.969769 29 C 6.575059 7.053777 8.279944 6.615466 5.505194 30 C 7.528947 7.979807 9.398253 7.657094 6.297704 31 C 8.912520 9.315682 10.705812 8.968464 7.718096 32 H 1.095536 2.816883 2.633991 2.162736 2.118227 33 H 2.857620 1.092954 3.454171 4.176294 2.632274 34 H 2.720488 1.090097 2.898701 4.205174 3.013704 35 H 2.156734 4.157004 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224587 2.440772 2.697630 3.754802 3.745025 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164355 5.043937 3.425743 5.676778 6.473863 41 H 5.594656 5.741796 3.423487 5.334120 6.994420 42 H 4.941543 2.862908 3.749463 6.235355 5.514701 43 H 4.949763 5.344549 7.149276 5.826935 3.494838 44 H 6.458263 4.454275 4.801494 7.240111 7.034436 45 H 6.335088 6.866040 8.578385 6.859847 4.841219 46 H 4.560332 5.158801 6.151008 4.602034 3.712582 47 H 8.289511 8.732510 10.400808 8.605177 6.867504 48 H 7.044918 7.487017 8.529246 6.954246 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394162 4.197571 6.839892 4.125330 4.818367 22 C 6.637259 7.242009 1.368108 7.991673 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897043 7.742089 1.474970 9.246084 9.113563 25 C 4.527229 4.172312 7.361974 5.128010 4.806490 26 C 9.113404 9.103345 2.508848 10.476017 10.470328 27 C 8.079067 7.506723 2.481873 9.378411 8.881034 28 C 10.306384 10.094897 3.779219 11.661055 11.474070 29 C 9.400935 8.676620 3.761310 10.682299 10.038917 30 C 10.435761 9.905006 4.267204 11.755365 11.279621 31 C 11.788895 11.129902 5.705714 13.093351 12.493638 32 H 2.764007 3.827941 4.316423 3.978454 4.790757 33 H 4.121786 4.472363 3.626685 5.449166 5.724482 34 H 2.942637 4.214239 4.642642 4.232652 5.214966 35 H 4.577626 3.786322 4.055879 5.598621 4.952847 36 H 3.417948 2.943271 5.331434 4.193478 3.797781 37 H 4.595759 4.579257 4.296012 5.552199 5.533385 38 H 3.969431 2.874382 4.901454 5.023338 4.187873 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644060 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323649 4.700001 7.061398 3.989024 5.211865 43 H 7.551030 8.276482 2.211950 8.896374 9.535874 44 H 5.402228 4.693556 8.106451 5.875233 5.211911 45 H 9.239819 9.497024 2.735936 10.604704 10.837896 46 H 7.305301 6.537649 2.666694 8.560532 7.901787 47 H 11.245061 11.129999 4.657203 12.608259 12.507581 48 H 9.738723 8.758994 4.631821 10.965084 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763851 8.815015 0.000000 24 C 7.894096 2.538501 9.762658 0.000000 25 C 2.088158 7.684536 5.228544 8.128336 0.000000 26 C 8.980109 3.028771 11.066724 1.400548 9.295078 27 C 8.047134 3.765218 9.704330 1.400289 7.931188 28 C 10.048168 4.410189 12.167559 2.421230 10.159193 29 C 9.221504 4.947471 10.938258 2.420434 8.923971 30 C 10.157340 5.207353 12.109942 2.792413 9.990676 31 C 11.415356 6.621860 13.386673 4.230940 11.103756 32 H 4.775939 4.234027 4.824285 5.696455 5.927205 33 H 3.249914 3.800407 6.104909 4.647117 3.886485 34 H 2.646205 4.410906 5.194182 5.927461 4.133393 35 H 6.317104 4.857264 5.723634 4.842778 6.503509 36 H 5.993543 5.800001 4.322660 6.365260 6.457585 37 H 6.880161 4.686018 5.939094 5.334316 7.534550 38 H 3.771896 5.611254 5.075619 5.596464 3.255606 39 H 4.695348 7.212744 3.374477 7.350505 4.263933 40 H 4.572077 8.505808 2.162048 9.972980 5.820629 41 H 5.659585 9.383926 2.139944 9.782491 5.328592 42 H 1.081186 6.830490 4.884088 8.231090 3.149098 43 H 7.528477 1.079716 9.783717 2.942529 8.467959 44 H 3.131976 8.537509 5.763333 8.743888 1.080287 45 H 9.133793 2.734613 11.312908 2.160692 9.671329 46 H 7.397602 4.023475 8.789963 2.144554 7.166120 47 H 10.926230 5.077213 13.163929 3.406425 11.098899 48 H 9.545813 5.889417 11.089653 3.405707 9.021119 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755053 4.908995 6.846528 6.150366 7.016349 34 H 6.962544 6.385366 8.189916 7.704140 8.516600 35 H 6.162565 4.636101 7.099724 5.818023 6.952364 36 H 7.643249 6.328622 8.696049 7.561442 8.660593 37 H 6.466081 5.532113 7.557656 6.772067 7.691289 38 H 6.936987 5.226519 7.792181 6.311379 7.520284 39 H 8.741372 6.936246 9.624971 8.014150 9.302238 40 H 11.144690 10.212320 12.378215 11.543043 12.560931 41 H 11.163374 9.420714 12.093972 10.500034 11.792794 42 H 9.247449 8.547071 10.396185 9.777035 10.636722 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916592 8.402493 10.679087 9.285011 10.390057 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339923 3.341167 0.000000 34 H 9.893792 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238090 4.687725 0.000000 36 H 9.943487 2.509400 4.736685 4.532748 1.778523 37 H 9.003755 2.491902 4.900987 4.835081 1.775137 38 H 8.697811 4.037876 2.548375 3.499531 3.434279 39 H 10.458431 4.277047 4.511724 4.671530 3.439441 40 H 13.925413 4.518386 6.127529 4.698698 6.488556 41 H 12.943046 5.762691 6.580691 6.223677 5.501804 42 H 11.942044 4.683707 3.643012 2.539145 6.703818 43 H 6.625250 5.171890 4.617363 5.172908 5.919774 44 H 11.413947 6.866886 4.775142 5.184956 7.118377 45 H 4.588771 6.832747 5.972482 6.974418 6.619819 46 H 4.605526 5.574609 4.396605 5.879917 3.792281 47 H 2.671226 8.955805 7.747486 9.034564 8.115539 48 H 2.672554 8.056061 6.631176 8.241820 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052542 4.605688 2.415216 0.000000 40 H 5.022569 6.229373 5.996729 4.954909 0.000000 41 H 4.444066 6.216187 4.751085 2.506493 4.295010 42 H 6.219117 6.998024 4.581579 5.354634 4.198491 43 H 6.846021 5.664847 6.588534 8.267688 9.343639 44 H 7.141372 8.294926 3.774563 4.628931 6.596024 45 H 7.947508 6.666714 7.464455 9.246999 11.185457 46 H 5.505016 4.936361 4.299014 5.911037 9.446106 47 H 9.679182 8.465180 8.829146 10.685879 13.288412 48 H 7.813025 7.194277 6.398717 7.991247 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138564 0.000000 43 H 10.425420 7.478786 0.000000 44 H 5.536347 4.164860 9.324066 0.000000 45 H 11.601786 9.278591 2.277360 10.372167 0.000000 46 H 8.396535 7.964876 4.766842 7.606857 4.292403 47 H 13.148094 11.227602 4.714401 11.628746 2.464817 48 H 10.444481 10.192798 6.321582 9.266669 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890455 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956560802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3364 2957. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000055 -0.000002945 -0.000001635 2 9 -0.000000048 -0.000002274 -0.000001097 3 9 0.000000111 0.000001166 -0.000001376 4 8 0.000000009 0.000001329 0.000000383 5 7 -0.000000212 -0.000001037 0.000002341 6 7 0.000000069 -0.000000154 -0.000000973 7 7 -0.000000240 0.000000149 0.000003105 8 7 -0.000000267 -0.000001108 0.000003933 9 7 0.000000030 0.000002571 0.000001535 10 6 -0.000000001 0.000000015 -0.000000158 11 6 0.000000073 -0.000000397 -0.000001692 12 6 -0.000000129 -0.000001304 0.000000982 13 6 0.000000018 0.000000299 -0.000000523 14 6 0.000000213 0.000000976 -0.000002779 15 6 0.000000031 -0.000001051 -0.000001424 16 6 0.000000066 -0.000000832 -0.000000966 17 6 0.000000121 0.000001811 -0.000000323 18 6 0.000000008 -0.000001033 -0.000000810 19 6 0.000000037 -0.000000593 -0.000001240 20 6 0.000000164 0.000002112 -0.000000654 21 6 -0.000000245 -0.000001915 0.000002717 22 6 -0.000000032 -0.000002624 -0.000001128 23 6 0.000000119 0.000000893 -0.000001070 24 6 -0.000000001 -0.000000298 -0.000000325 25 6 -0.000000218 0.000000158 0.000004129 26 6 -0.000000051 -0.000001031 -0.000000359 27 6 0.000000039 0.000001168 0.000000217 28 6 -0.000000037 -0.000000329 0.000000173 29 6 0.000000015 0.000001938 0.000000656 30 6 -0.000000003 0.000001188 0.000000648 31 6 0.000000074 0.000001955 0.000001112 32 1 0.000000087 -0.000001307 -0.000002234 33 1 -0.000000139 -0.000001314 0.000001400 34 1 -0.000000143 -0.000002389 0.000000488 35 1 0.000000229 0.000001883 -0.000002255 36 1 0.000000262 0.000001426 -0.000002996 37 1 0.000000272 0.000000644 -0.000003867 38 1 -0.000000009 0.000001451 0.000001485 39 1 0.000000132 0.000002724 -0.000000011 40 1 0.000000024 -0.000001529 -0.000001580 41 1 0.000000182 0.000003247 -0.000000546 42 1 -0.000000267 -0.000002913 0.000002206 43 1 -0.000000108 -0.000003510 -0.000001044 44 1 -0.000000259 0.000000987 0.000004957 45 1 -0.000000056 -0.000002209 -0.000000784 46 1 0.000000084 0.000001783 0.000000219 47 1 -0.000000040 -0.000000895 0.000000092 48 1 0.000000091 0.000003118 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000055 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -4.68D-11 DEPred=-4.62D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.21440595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 0.00000 0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 -0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 0.00000 0.00000 0.00000 0.00000 -2.87869 D6 -0.79972 -0.00000 0.00000 0.00000 0.00000 -0.79971 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.02913 0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 -0.00000 -0.00000 -1.02243 D11 1.05204 0.00000 0.00000 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1.26081 D48 -3.03430 -0.00000 0.00000 -0.00000 -0.00000 -3.03431 D49 0.11120 -0.00000 0.00000 -0.00000 -0.00000 0.11120 D50 1.19180 -0.00000 0.00000 -0.00000 -0.00000 1.19180 D51 -1.94588 -0.00000 0.00000 -0.00000 -0.00000 -1.94588 D52 -0.92687 0.00000 0.00000 -0.00000 -0.00000 -0.92687 D53 2.21864 0.00000 0.00000 -0.00000 -0.00000 2.21864 D54 1.11029 -0.00000 0.00000 0.00000 0.00000 1.11030 D55 -0.98979 -0.00000 0.00000 0.00000 0.00000 -0.98979 D56 -3.08472 -0.00000 0.00000 0.00000 0.00000 -3.08472 D57 -1.05346 0.00000 0.00000 0.00000 0.00000 -1.05346 D58 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D59 1.03471 0.00000 0.00000 0.00000 0.00000 1.03471 D60 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D61 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D62 -1.03489 -0.00000 0.00000 0.00000 0.00000 -1.03489 D63 1.86290 -0.00000 0.00000 0.00000 0.00000 1.86290 D64 -1.27583 -0.00000 0.00000 0.00000 0.00000 -1.27582 D65 -2.26158 -0.00000 0.00000 0.00000 0.00000 -2.26158 D66 0.88288 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0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95248 -0.00000 0.00000 -0.00001 -0.00001 -2.95249 D90 0.18954 -0.00000 0.00000 -0.00001 -0.00001 0.18954 D91 0.19919 -0.00000 0.00000 -0.00001 -0.00001 0.19918 D92 -2.94197 -0.00000 0.00000 -0.00001 -0.00001 -2.94198 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000006 0.000004 NO Predicted change in Energy=-3.364672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575296 2.611108 2 9 0 -3.549011 -0.892829 1.752686 3 9 0 -6.948408 -0.977033 -1.461318 4 8 0 -0.786726 0.285425 -1.240537 5 7 0 -2.176570 2.001763 0.771949 6 7 0 1.562165 -1.048760 0.241944 7 7 0 -1.970187 2.735661 -0.340510 8 7 0 -3.793239 3.475020 0.761698 9 7 0 8.674539 0.822553 -1.718242 10 6 0 -1.503634 -0.190091 -0.129151 11 6 0 -0.871358 -1.552362 0.278025 12 6 0 -1.367114 0.826948 1.029334 13 6 0 -2.977650 -0.400926 -0.488534 14 6 0 -0.777683 -2.496310 -0.923307 15 6 0 0.491059 -1.368097 0.895004 16 6 0 -3.933643 -0.747350 0.463660 17 6 0 -3.427261 -0.257162 -1.801619 18 6 0 2.658343 -0.942792 1.073575 19 6 0 -5.271762 -0.946250 0.173253 20 6 0 -4.761813 -0.448902 -2.146722 21 6 0 -3.273801 2.445886 1.406116 22 6 0 2.401164 -1.189177 2.394512 23 6 0 -5.660472 -0.789925 -1.148804 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963023 3.608055 -0.300689 26 6 0 5.147292 -0.667899 1.228106 27 6 0 4.015776 -0.122127 -0.835241 28 6 0 6.361364 -0.307420 0.665615 29 6 0 5.226184 0.239274 -1.407628 30 6 0 6.402983 0.149096 -0.656881 31 6 0 7.661386 0.522242 -1.245564 32 1 0 -1.530176 -1.985196 1.038821 33 1 0 -0.318853 1.128052 1.100278 34 1 0 -1.690830 0.404717 1.980776 35 1 0 -0.106673 -2.071766 -1.670559 36 1 0 -1.762970 -2.646168 -1.370746 37 1 0 -0.385892 -3.465414 -0.607125 38 1 0 -1.007180 1.226944 -1.351382 39 1 0 -2.700796 0.003009 -2.562545 40 1 0 -5.980661 -1.210165 0.947699 41 1 0 -5.109344 -0.338283 -3.166634 42 1 0 -3.641001 1.995464 2.317843 43 1 0 3.078623 -1.157057 3.234634 44 1 0 -3.084635 4.365035 -1.061749 45 1 0 5.127623 -1.037420 2.247903 46 1 0 3.095202 -0.057295 -1.403582 47 1 0 7.278737 -0.382201 1.238588 48 1 0 5.267625 0.592334 -2.431963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969746 3.350239 6.052367 2.987906 0.000000 6 N 2.561670 5.332052 8.679637 3.081410 4.854353 7 N 5.886821 4.476617 6.310547 2.866057 1.348616 8 N 7.035499 4.485511 5.892170 4.818877 2.187283 9 N 9.349406 12.822053 15.728350 9.488532 11.195453 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127209 6.347193 2.385509 3.818291 12 C 3.566922 2.870809 6.372483 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172810 6.377735 2.799780 5.006340 15 C 1.746747 4.157362 7.813504 2.987876 4.299691 16 C 5.211777 1.353031 3.584286 3.724781 3.277189 17 C 6.212561 3.612753 3.610055 2.753478 3.645576 18 C 2.536693 6.244592 9.935618 4.328063 5.669018 19 C 6.519913 2.337806 2.341775 4.861211 4.316182 20 C 7.362223 4.107718 2.351574 4.142671 4.605202 21 C 5.809645 3.367918 5.782845 4.225861 1.342880 22 C 1.716806 5.992024 10.115677 5.054767 5.811235 23 C 7.466647 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622740 11.090074 5.126008 6.662997 25 C 7.005429 4.981736 6.184932 4.081599 2.085482 26 C 4.705202 8.715014 12.394940 6.497353 7.808594 27 C 4.970297 8.032269 11.015269 4.836774 6.740855 28 C 6.079880 9.986990 13.495268 7.421595 8.845335 29 C 6.288641 9.395386 12.235316 6.015408 7.915661 30 C 6.759824 10.292416 13.422926 7.214649 8.892844 31 C 8.194243 11.690378 14.688106 8.451432 10.151095 32 H 2.793710 2.403864 6.051803 3.302107 4.047825 33 H 3.273684 3.865685 7.412433 2.531470 2.079010 34 H 3.199765 2.277825 6.434234 3.347908 2.061010 35 H 4.393190 4.995817 6.931923 2.490731 5.181116 36 H 4.824824 4.002495 5.448209 3.092612 5.134732 37 H 3.899059 4.710862 7.070241 3.825007 5.915945 38 H 5.158972 4.537575 6.337807 0.973316 2.544869 39 H 6.411980 4.488120 4.496153 2.343316 3.922841 40 H 6.935425 2.581013 2.606578 5.831134 4.981815 41 H 8.315990 5.190557 2.588100 4.773248 5.439616 42 H 5.661338 2.944504 5.835815 4.871672 2.129410 43 H 2.453881 6.796434 11.073649 6.086775 6.607572 44 H 7.963906 5.981791 6.605005 4.685677 3.126034 45 H 4.432967 8.691957 12.632992 6.992757 8.047752 46 H 4.894653 7.403088 10.085799 3.900436 6.063352 47 H 6.784591 10.851966 14.493273 8.464247 9.762370 48 H 7.113974 9.871680 12.354616 6.178095 8.226031 6 7 8 9 10 6 N 0.000000 7 N 5.209473 0.000000 8 N 7.029586 2.255001 0.000000 9 N 7.611176 10.902675 12.985807 0.000000 10 C 3.205331 2.970247 4.412362 10.351129 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566363 2.425563 3.601388 10.410764 1.547609 13 C 4.643620 3.297737 4.153459 11.780602 1.531774 14 C 2.987993 5.397707 6.898521 10.049442 2.544865 15 C 1.294501 4.942171 6.467515 8.865515 2.532862 16 C 5.508530 4.078384 4.235203 12.891530 2.562597 17 C 5.449510 3.635230 4.542435 12.150157 2.549900 18 C 1.380016 6.078976 7.825423 6.863330 4.397176 19 C 6.835041 4.972004 4.698928 14.184701 3.855128 20 C 6.786623 4.604022 4.979378 13.503175 3.841003 21 C 6.079014 2.198654 1.320684 12.456310 3.526884 22 C 2.314559 6.480232 7.924105 7.766404 4.755470 23 C 7.359869 5.167330 5.032527 14.436651 4.321898 24 C 2.458056 6.843437 8.752871 5.388561 5.513376 25 C 6.515958 1.322263 1.354851 12.049952 4.072487 26 C 3.737741 8.043836 9.864807 4.831551 6.804797 27 C 2.835345 6.651576 8.744735 4.834893 5.564806 28 C 4.874566 8.926779 10.836607 3.508616 7.905923 29 C 4.219615 7.691453 9.824765 3.511104 6.863621 30 C 5.067176 8.769287 10.818368 2.596150 7.931465 31 C 6.471570 9.923988 11.998184 1.157623 9.260204 32 H 3.327837 4.937880 5.917111 10.937142 2.141790 33 H 3.002246 2.717937 4.206454 9.429660 2.157013 34 H 3.964607 3.301471 3.915742 11.013546 2.200143 35 H 2.736645 5.324760 7.090379 9.246028 2.805020 36 H 4.026041 5.483467 6.792514 11.004289 2.764259 37 H 3.218084 6.405811 7.851963 10.085269 3.493645 38 H 3.784052 2.055596 4.157051 9.697103 1.936053 39 H 5.210011 3.597029 4.929389 11.436028 2.718803 40 H 7.577491 5.771736 5.174009 15.033765 4.716347 41 H 7.525438 5.224023 5.630737 13.908301 4.716928 42 H 6.375704 3.225888 2.152638 13.013003 3.915708 43 H 3.356719 7.309267 8.648354 7.730725 5.766034 44 H 7.252693 2.101676 2.149233 12.298714 4.911057 45 H 4.091026 8.444817 10.107061 5.636525 7.095204 46 H 2.457836 5.881232 8.038426 5.657044 4.774002 47 H 5.840958 9.887225 11.734318 3.484614 8.890312 48 H 4.855245 7.832877 10.030384 3.488475 7.194795 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865568 4.488804 17 C 3.540495 3.665215 1.395353 3.578475 4.884587 18 C 3.669232 4.397527 5.873518 4.266993 2.215827 19 C 4.443187 4.373029 2.449141 4.878716 5.823142 20 C 4.715152 4.820696 2.436212 4.643481 6.139192 21 C 4.798991 2.529501 3.432454 6.006839 5.383481 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536392 7.009761 5.305170 3.583005 25 C 5.598204 3.471375 4.013406 6.513573 6.174338 26 C 6.157035 6.686671 8.308599 6.563307 4.720354 27 C 5.212390 5.775196 7.007563 5.349930 4.119444 28 C 7.349311 7.819748 9.410525 7.634259 5.969769 29 C 6.575058 7.053774 8.279944 6.615467 5.505194 30 C 7.528947 7.979801 9.398252 7.657097 6.297704 31 C 8.912520 9.315676 10.705812 8.968467 7.718096 32 H 1.095536 2.816883 2.633990 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720489 1.090097 2.898700 4.205174 3.013703 35 H 2.156734 4.157004 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724734 38 H 3.224586 2.440771 2.697632 3.754802 3.745024 39 H 3.719524 3.919079 2.131040 3.554161 4.901277 40 H 5.164353 5.043938 3.425743 5.676778 6.473861 41 H 5.594658 5.741794 3.423487 5.334125 6.994422 42 H 4.941544 2.862909 3.749463 6.235357 5.514701 43 H 4.949763 5.344549 7.149276 5.826934 3.494838 44 H 6.458265 4.454275 4.801500 7.240114 7.034435 45 H 6.335089 6.866031 8.578383 6.859852 4.841220 46 H 4.560331 5.158802 6.151010 4.602032 3.712581 47 H 8.289512 8.732501 10.400806 8.605182 6.867504 48 H 7.044918 7.487015 8.529246 6.954245 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765457 0.000000 19 C 1.383641 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103885 2.426868 0.000000 21 C 3.394167 4.197569 6.839887 4.125335 4.818365 22 C 6.637257 7.242010 1.368108 7.991671 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742091 1.474970 9.246083 9.113564 25 C 4.527238 4.172314 7.361968 5.128020 4.806494 26 C 9.113400 9.103346 2.508848 10.476015 10.470329 27 C 8.079066 7.506725 2.481873 9.378411 8.881037 28 C 10.306381 10.094898 3.779219 11.661053 11.474072 29 C 9.400934 8.676623 3.761310 10.682299 10.038920 30 C 10.435759 9.905008 4.267204 11.755364 11.279623 31 C 11.788893 11.129904 5.705714 13.093350 12.493641 32 H 2.764005 3.827941 4.316423 3.978452 4.790758 33 H 4.121786 4.472363 3.626679 5.449166 5.724482 34 H 2.942636 4.214237 4.642639 4.232650 5.214964 35 H 4.577627 3.786327 4.055880 5.598622 4.952852 36 H 3.417949 2.943275 5.331435 4.193480 3.797785 37 H 4.595758 4.579261 4.296014 5.552198 5.533389 38 H 3.969433 2.874383 4.901452 5.023340 4.187874 39 H 3.352740 1.083720 6.544942 3.872409 2.150563 40 H 2.153782 3.871281 8.644057 1.082569 3.411826 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323652 4.699998 7.061394 3.989026 5.211861 43 H 7.551028 8.276484 2.211950 8.896371 9.535875 44 H 5.402237 4.693560 8.106444 5.875245 5.211917 45 H 9.239816 9.497025 2.735936 10.604701 10.837897 46 H 7.305301 6.537653 2.666694 8.560533 7.901790 47 H 11.245057 11.130000 4.657203 12.608256 12.507582 48 H 9.738723 8.758997 4.631821 10.965084 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811449 0.000000 23 C 4.763852 8.815014 0.000000 24 C 7.894089 2.538501 9.762658 0.000000 25 C 2.088158 7.684533 5.228552 8.128327 0.000000 26 C 8.980098 3.028771 11.066723 1.400548 9.295064 27 C 8.047130 3.765219 9.704332 1.400289 7.931182 28 C 10.048156 4.410189 12.167559 2.421230 10.159178 29 C 9.221498 4.947471 10.938259 2.420434 8.923963 30 C 10.157330 5.207354 12.109943 2.792413 9.990664 31 C 11.415346 6.621861 13.386674 4.230940 11.103743 32 H 4.775942 4.234027 4.824285 5.696455 5.927208 33 H 3.249914 3.800406 6.104908 4.647110 3.886485 34 H 2.646205 4.410906 5.194180 5.927457 4.133393 35 H 6.317104 4.857264 5.723638 4.842780 6.503510 36 H 5.993546 5.800001 4.322664 6.365262 6.457589 37 H 6.880162 4.686018 5.939096 5.334320 7.534552 38 H 3.771894 5.611254 5.075621 5.596460 3.255606 39 H 4.695344 7.212747 3.374477 7.350508 4.263931 40 H 4.572084 8.505804 2.162048 9.972977 5.820641 41 H 5.659581 9.383928 2.139944 9.782494 5.328594 42 H 1.081186 6.830489 4.884086 8.231084 3.149098 43 H 7.528477 1.079716 9.783716 2.942529 8.467957 44 H 3.131976 8.537506 5.763343 8.743878 1.080287 45 H 9.133780 2.734611 11.312907 2.160692 9.671314 46 H 7.397602 4.023476 8.789965 2.144554 7.166119 47 H 10.926216 5.077213 13.163929 3.406425 11.098882 48 H 9.545809 5.889417 11.089655 3.405707 9.021113 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755043 4.908991 6.846518 6.150362 7.016342 34 H 6.962538 6.385364 8.189910 7.704137 8.516595 35 H 6.162569 4.636101 7.099728 5.818023 6.952366 36 H 7.643252 6.328622 8.696052 7.561442 8.660595 37 H 6.466088 5.532114 7.557662 6.772068 7.691293 38 H 6.936982 5.226517 7.792175 6.311377 7.520280 39 H 8.741375 6.936250 9.624974 8.014153 9.302241 40 H 11.144686 10.212319 12.378211 11.543041 12.560928 41 H 11.163377 9.420718 12.093975 10.500039 11.792798 42 H 9.247439 8.547068 10.396175 9.777030 10.636714 43 H 2.923153 4.302699 4.254190 5.302108 5.282168 44 H 9.916577 8.402486 10.679070 9.285002 10.390042 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339916 3.341167 0.000000 34 H 9.893787 2.573863 1.783483 0.000000 35 H 8.200746 3.061796 4.238089 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003760 2.491901 4.900985 4.835081 1.775137 38 H 8.697806 4.037876 2.548375 3.499531 3.434279 39 H 10.458434 4.277049 4.511723 4.671527 3.439448 40 H 13.925411 4.518384 6.127529 4.698696 6.488557 41 H 12.943051 5.762692 6.580691 6.223674 5.501811 42 H 11.942035 4.683709 3.643012 2.539145 6.703819 43 H 6.625250 5.171889 4.617363 5.172908 5.919773 44 H 11.413931 6.866890 4.775141 5.184956 7.118379 45 H 4.588771 6.832748 5.972471 6.974411 6.619824 46 H 4.605526 5.574608 4.396605 5.879918 3.792278 47 H 2.671226 8.955806 7.747475 9.034557 8.115544 48 H 2.672554 8.056060 6.631173 8.241818 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052546 4.605693 2.415215 0.000000 40 H 5.022570 6.229372 5.996732 4.954909 0.000000 41 H 4.444071 6.216192 4.751087 2.506494 4.295010 42 H 6.219119 6.998026 4.581578 5.354629 4.198495 43 H 6.846020 5.664846 6.588535 8.267691 9.343635 44 H 7.141376 8.294929 3.774563 4.628930 6.596037 45 H 7.947513 6.666722 7.464449 9.247002 11.185452 46 H 5.505013 4.936358 4.299015 5.911042 9.446106 47 H 9.679186 8.465187 8.829140 10.685882 13.288408 48 H 7.813024 7.194276 6.398716 7.991251 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138558 0.000000 43 H 10.425422 7.478786 0.000000 44 H 5.536351 4.164859 9.324063 0.000000 45 H 11.601789 9.278580 2.277356 10.372150 0.000000 46 H 8.396540 7.964876 4.766844 7.606855 4.292403 47 H 13.148098 11.227590 4.714400 11.628727 2.464817 48 H 10.444486 10.192795 6.321584 9.266662 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5956015584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1615 972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000029 -0.000002938 -0.000001604 2 9 -0.000000073 -0.000002248 -0.000001110 3 9 0.000000144 0.000001159 -0.000001383 4 8 0.000000045 0.000001372 0.000000453 5 7 -0.000000133 -0.000000969 0.000002254 6 7 0.000000063 -0.000000288 -0.000000972 7 7 -0.000000223 0.000000248 0.000003267 8 7 -0.000000399 -0.000001172 0.000003883 9 7 0.000000029 0.000002538 0.000001529 10 6 -0.000000018 0.000000043 -0.000000197 11 6 0.000000100 -0.000000415 -0.000001693 12 6 -0.000000154 -0.000001260 0.000001006 13 6 0.000000041 0.000000328 -0.000000483 14 6 0.000000238 0.000000992 -0.000002776 15 6 0.000000024 -0.000000955 -0.000001472 16 6 0.000000032 -0.000000841 -0.000000956 17 6 0.000000140 0.000001789 -0.000000297 18 6 0.000000010 -0.000001072 -0.000000849 19 6 0.000000098 -0.000000573 -0.000001204 20 6 0.000000140 0.000002077 -0.000000658 21 6 -0.000000193 -0.000001914 0.000002802 22 6 -0.000000053 -0.000002540 -0.000001120 23 6 0.000000078 0.000000895 -0.000001106 24 6 0.000000024 -0.000000309 -0.000000317 25 6 -0.000000175 0.000000065 0.000003990 26 6 -0.000000139 -0.000001088 -0.000000373 27 6 0.000000021 0.000001202 0.000000307 28 6 0.000000003 -0.000000420 0.000000254 29 6 -0.000000121 0.000001999 0.000000581 30 6 -0.000000074 0.000001137 0.000000701 31 6 0.000000261 0.000002045 0.000001029 32 1 0.000000078 -0.000001326 -0.000002241 33 1 -0.000000164 -0.000001309 0.000001399 34 1 -0.000000132 -0.000002414 0.000000493 35 1 0.000000217 0.000001877 -0.000002250 36 1 0.000000243 0.000001424 -0.000003009 37 1 0.000000267 0.000000650 -0.000003867 38 1 -0.000000017 0.000001434 0.000001453 39 1 0.000000121 0.000002704 -0.000000031 40 1 0.000000011 -0.000001520 -0.000001597 41 1 0.000000186 0.000003232 -0.000000543 42 1 -0.000000276 -0.000002951 0.000002233 43 1 -0.000000120 -0.000003497 -0.000001028 44 1 -0.000000273 0.000000978 0.000004941 45 1 -0.000000038 -0.000002242 -0.000000815 46 1 0.000000079 0.000001845 0.000000240 47 1 -0.000000003 -0.000000946 0.000000058 48 1 0.000000114 0.000003175 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004941 RMS 0.000001448 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 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 3.18D-11 DEPred=-3.36D-12 R=-9.46D+00 Trust test=-9.46D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.30793514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 -0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 -0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 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 0.000015 0.000004 NO Predicted change in Energy=-9.206698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575270 2.611113 2 9 0 -3.549022 -0.892810 1.752684 3 9 0 -6.948399 -0.977041 -1.461340 4 8 0 -0.786723 0.285436 -1.240529 5 7 0 -2.176582 2.001764 0.771961 6 7 0 1.562168 -1.048761 0.241944 7 7 0 -1.970210 2.735661 -0.340501 8 7 0 -3.793259 3.475011 0.761717 9 7 0 8.674547 0.822528 -1.718252 10 6 0 -1.503633 -0.190084 -0.129147 11 6 0 -0.871356 -1.552355 0.278028 12 6 0 -1.367119 0.826953 1.029341 13 6 0 -2.977647 -0.400922 -0.488536 14 6 0 -0.777680 -2.496303 -0.923303 15 6 0 0.491061 -1.368087 0.895007 16 6 0 -3.933646 -0.747341 0.463655 17 6 0 -3.427251 -0.257170 -1.801625 18 6 0 2.658346 -0.942786 1.073575 19 6 0 -5.271763 -0.946243 0.173241 20 6 0 -4.761799 -0.448915 -2.146735 21 6 0 -3.273811 2.445881 1.406134 22 6 0 2.401166 -1.189156 2.394514 23 6 0 -5.660465 -0.789929 -1.148820 24 6 0 3.961482 -0.574992 0.488681 25 6 0 -2.963051 3.608049 -0.300676 26 6 0 5.147298 -0.667912 1.228100 27 6 0 4.015779 -0.122124 -0.835242 28 6 0 6.361371 -0.307438 0.665607 29 6 0 5.226187 0.239271 -1.407631 30 6 0 6.402989 0.149083 -0.656888 31 6 0 7.661392 0.522223 -1.245573 32 1 0 -1.530174 -1.985190 1.038825 33 1 0 -0.318859 1.128062 1.100284 34 1 0 -1.690830 0.404718 1.980783 35 1 0 -0.106672 -2.071757 -1.670556 36 1 0 -1.762967 -2.646164 -1.370741 37 1 0 -0.385885 -3.465406 -0.607122 38 1 0 -1.007186 1.226951 -1.351379 39 1 0 -2.700781 0.002994 -2.562549 40 1 0 -5.980667 -1.210152 0.947685 41 1 0 -5.109325 -0.338305 -3.166650 42 1 0 -3.641003 1.995457 2.317864 43 1 0 3.078623 -1.157028 3.234637 44 1 0 -3.084673 4.365027 -1.061736 45 1 0 5.127628 -1.037437 2.247896 46 1 0 3.095203 -0.057284 -1.403580 47 1 0 7.278745 -0.382228 1.238576 48 1 0 5.267629 0.592336 -2.431964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429353 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542649 4.240034 6.293557 0.000000 5 N 4.969733 3.350219 6.052367 2.987910 0.000000 6 N 2.561670 5.332066 8.679636 3.081411 4.854366 7 N 5.886811 4.476592 6.310531 2.866060 1.348616 8 N 7.035484 4.485480 5.892169 4.818884 2.187283 9 N 9.349406 12.822067 15.728347 9.488535 11.195478 10 C 3.804279 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127220 6.347192 2.385509 3.818291 12 C 3.566910 2.870803 6.372486 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829039 14 C 3.956149 4.172821 6.377728 2.799783 5.006341 15 C 1.746748 4.157375 7.813504 2.987873 4.299692 16 C 5.211782 1.353031 3.584286 3.724781 3.277179 17 C 6.212555 3.612753 3.610054 2.753478 3.645586 18 C 2.536693 6.244606 9.935618 4.328060 5.669027 19 C 6.519919 2.337805 2.341775 4.861210 4.316174 20 C 7.362220 4.107718 2.351574 4.142670 4.605211 21 C 5.809628 3.367892 5.782854 4.225867 1.342880 22 C 1.716806 5.992036 10.115679 5.054759 5.811232 23 C 7.466650 3.589917 1.338451 4.991812 4.860082 24 C 3.983416 7.622754 11.090073 5.126007 6.663013 25 C 7.005417 4.981705 6.184916 4.081604 2.085482 26 C 4.705203 8.715030 12.394940 6.497353 7.808613 27 C 4.970296 8.032281 11.015266 4.836774 6.740870 28 C 6.079881 9.987005 13.495267 7.421596 8.845358 29 C 6.288640 9.395398 12.235312 6.015409 7.915680 30 C 6.759823 10.292429 13.422923 7.214650 8.892866 31 C 8.194243 11.690391 14.688102 8.451434 10.151119 32 H 2.793712 2.403879 6.051806 3.302107 4.047821 33 H 3.273673 3.865683 7.412434 2.531466 2.079011 34 H 3.199750 2.277825 6.434244 3.347908 2.061009 35 H 4.393195 4.995825 6.931912 2.490733 5.181118 36 H 4.824828 4.002503 5.448200 3.092618 5.134733 37 H 3.899068 4.710878 7.070236 3.825008 5.915945 38 H 5.158965 4.537568 6.337799 0.973316 2.544875 39 H 6.411970 4.488120 4.496153 2.343316 3.922858 40 H 6.935436 2.581013 2.606577 5.831134 4.981802 41 H 8.315985 5.190556 2.588100 4.773247 5.439628 42 H 5.661318 2.944482 5.835837 4.871678 2.129410 43 H 2.453881 6.796446 11.073652 6.086765 6.607565 44 H 7.963895 5.981759 6.604980 4.685681 3.126034 45 H 4.432968 8.691974 12.632993 6.992756 8.047771 46 H 4.894651 7.403096 10.085794 3.900435 6.063363 47 H 6.784592 10.851983 14.493273 8.464248 9.762395 48 H 7.113973 9.871690 12.354610 6.178097 8.226050 6 7 8 9 10 6 N 0.000000 7 N 5.209490 0.000000 8 N 7.029600 2.255001 0.000000 9 N 7.611177 10.902712 12.985842 0.000000 10 C 3.205335 2.970244 4.412363 10.351135 0.000000 11 C 2.485347 4.469580 5.834885 10.037403 1.556069 12 C 3.566373 2.425563 3.601387 10.410780 1.547609 13 C 4.643622 3.297727 4.153458 11.780605 1.531774 14 C 2.987988 5.397706 6.898521 10.049437 2.544865 15 C 1.294501 4.942175 6.467516 8.865515 2.532862 16 C 5.508537 4.078363 4.235186 12.891537 2.562598 17 C 5.449504 3.635229 4.542451 12.150152 2.549900 18 C 1.380016 6.078990 7.825433 6.863330 4.397178 19 C 6.835046 4.971982 4.698911 14.184705 3.855129 20 C 6.786617 4.604018 4.979393 13.503169 3.841003 21 C 6.079026 2.198654 1.320684 12.456336 3.526886 22 C 2.314559 6.480234 7.924101 7.766404 4.755467 23 C 7.359868 5.167316 5.032526 14.436649 4.321898 24 C 2.458056 6.843460 8.752890 5.388562 5.513379 25 C 6.515975 1.322263 1.354852 12.049993 4.072485 26 C 3.737740 8.043863 9.864831 4.831551 6.804801 27 C 2.835346 6.651599 8.744755 4.834893 5.564809 28 C 4.874566 8.926811 10.836636 3.508616 7.905928 29 C 4.219616 7.691480 9.824790 3.511105 6.863625 30 C 5.067176 8.769319 10.818397 2.596150 7.931470 31 C 6.471571 9.924023 11.998217 1.157623 9.260210 32 H 3.327837 4.937875 5.917105 10.937142 2.141790 33 H 3.002261 2.717940 4.206454 9.429678 2.157012 34 H 3.964613 3.301470 3.915741 11.013558 2.200144 35 H 2.736642 5.324762 7.090381 9.246024 2.805020 36 H 4.026037 5.483465 6.792514 11.004285 2.764261 37 H 3.218074 6.405810 7.851962 10.085258 3.493645 38 H 3.784062 2.055601 4.157060 9.697118 1.936053 39 H 5.210000 3.597040 4.929417 11.436020 2.718802 40 H 7.577499 5.771710 5.173982 15.033772 4.716348 41 H 7.525429 5.224024 5.630761 13.908289 4.716928 42 H 6.375711 3.225888 2.152638 13.013022 3.915712 43 H 3.356719 7.309265 8.648346 7.730725 5.766029 44 H 7.252711 2.101676 2.149233 12.298762 4.911054 45 H 4.091024 8.444843 10.107084 5.636526 7.095208 46 H 2.457839 5.881249 8.038441 5.657045 4.774004 47 H 5.840958 9.887259 11.734350 3.484613 8.890318 48 H 4.855247 7.832903 10.030409 3.488476 7.194800 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899267 3.069120 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171770 3.063570 1.393056 3.865571 4.488810 17 C 3.540489 3.665220 1.395353 3.578462 4.884581 18 C 3.669232 4.397533 5.873519 4.266991 2.215828 19 C 4.443190 4.373029 2.449141 4.878716 5.823147 20 C 4.715147 4.820701 2.436212 4.643467 6.139187 21 C 4.798990 2.529501 3.432459 6.006840 5.383481 22 C 3.914182 4.486464 6.153448 4.777197 2.434962 23 C 5.054974 5.078535 2.790128 5.177273 6.507901 24 C 4.935173 5.536402 7.009762 5.305166 3.583005 25 C 5.598202 3.471375 4.013397 6.513572 6.174341 26 C 6.157034 6.686684 8.308601 6.563300 4.720354 27 C 5.212391 5.775206 7.007563 5.349928 4.119445 28 C 7.349311 7.819763 9.410528 7.634252 5.969769 29 C 6.575059 7.053785 8.279945 6.615464 5.505195 30 C 7.528947 7.979815 9.398254 7.657092 6.297704 31 C 8.912521 9.315691 10.705815 8.968462 7.718096 32 H 1.095536 2.816882 2.633992 2.162737 2.118228 33 H 2.857621 1.092954 3.454171 4.176296 2.632275 34 H 2.720487 1.090097 2.898705 4.205173 3.013701 35 H 2.156734 4.157005 3.525813 1.090357 2.726637 36 H 2.170214 4.240240 2.700897 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724733 38 H 3.224587 2.440774 2.697627 3.754803 3.745026 39 H 3.719514 3.919086 2.131040 3.554142 4.901266 40 H 5.164359 5.043936 3.425743 5.676782 6.473869 41 H 5.594650 5.741801 3.423487 5.334108 6.994414 42 H 4.941543 2.862908 3.749474 6.235358 5.514699 43 H 4.949763 5.344542 7.149274 5.826937 3.494838 44 H 6.458263 4.454275 4.801488 7.240113 7.034438 45 H 6.335087 6.866044 8.578386 6.859844 4.841218 46 H 4.560333 5.158808 6.151009 4.602033 3.712582 47 H 8.289511 8.732517 10.400810 8.605174 6.867504 48 H 7.044919 7.487026 8.529247 6.954244 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765451 0.000000 19 C 1.383640 2.788753 7.981055 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394159 4.197588 6.839894 4.125330 4.818385 22 C 6.637263 7.242004 1.368108 7.991677 8.513459 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897048 7.742085 1.474970 9.246088 9.113559 25 C 4.527215 4.172320 7.361982 5.127994 4.806494 26 C 9.113409 9.103341 2.508847 10.476021 10.470324 27 C 8.079070 7.506719 2.481873 9.378414 8.881030 28 C 10.306389 10.094893 3.779219 11.661059 11.474066 29 C 9.400939 8.676617 3.761310 10.682301 10.038912 30 C 10.435766 9.905003 4.267204 11.755368 11.279616 31 C 11.788900 11.129899 5.705714 13.093355 12.493634 32 H 2.764013 3.827938 4.316423 3.978459 4.790755 33 H 4.121786 4.472365 3.626689 5.449166 5.724484 34 H 2.942641 4.214245 4.642642 4.232657 5.214973 35 H 4.577626 3.786310 4.055879 5.598619 4.952835 36 H 3.417950 2.943262 5.331434 4.193478 3.797771 37 H 4.595764 4.579249 4.296009 5.552202 5.533376 38 H 3.969426 2.874379 4.901457 5.023332 4.187869 39 H 3.352740 1.083720 6.544932 3.872409 2.150563 40 H 2.153782 3.871281 8.644066 1.082569 3.411826 41 H 3.837792 2.167775 8.870266 3.398654 1.083160 42 H 3.323653 4.700022 7.061397 3.989034 5.211889 43 H 7.551033 8.276477 2.211949 8.896377 9.535870 44 H 5.402210 4.693560 8.106461 5.875213 5.211911 45 H 9.239824 9.497020 2.735936 10.604709 10.837893 46 H 7.305304 6.537645 2.666694 8.560534 7.901781 47 H 11.245066 11.129996 4.657203 12.608263 12.507577 48 H 9.738727 8.758991 4.631821 10.965086 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811443 0.000000 23 C 4.763862 8.815015 0.000000 24 C 7.894103 2.538500 9.762657 0.000000 25 C 2.088158 7.684533 5.228537 8.128350 0.000000 26 C 8.980115 3.028772 11.066724 1.400548 9.295093 27 C 8.047145 3.765217 9.704329 1.400289 7.931206 28 C 10.048178 4.410189 12.167559 2.421230 10.159212 29 C 9.221516 4.947470 10.938256 2.420435 8.923993 30 C 10.157352 5.207353 12.109941 2.792413 9.990698 31 C 11.415370 6.621860 13.386672 4.230940 11.103781 32 H 4.775937 4.234028 4.824287 5.696455 5.927202 33 H 3.249913 3.800403 6.104910 4.647125 3.886487 34 H 2.646204 4.410900 5.194189 5.927464 4.133392 35 H 6.317107 4.857266 5.723627 4.842777 6.503512 36 H 5.993547 5.800002 4.322655 6.365259 6.457586 37 H 6.880162 4.686020 5.939091 5.334311 7.534551 38 H 3.771903 5.611252 5.075613 5.596470 3.255612 39 H 4.695370 7.212735 3.374476 7.350497 4.263951 40 H 4.572070 8.505815 2.162047 9.972986 5.820608 41 H 5.659607 9.383921 2.139944 9.782484 5.328603 42 H 1.081186 6.830479 4.884107 8.231093 3.149098 43 H 7.528466 1.079716 9.783717 2.942529 8.467953 44 H 3.131976 8.537508 5.763321 8.743905 1.080287 45 H 9.133797 2.734614 11.312909 2.160692 9.671342 46 H 7.397612 4.023474 8.789961 2.144554 7.166136 47 H 10.926240 5.077214 13.163930 3.406426 11.098919 48 H 9.545827 5.889416 11.089651 3.405707 9.021143 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456939 1.438528 32 H 6.808794 6.143348 8.076547 7.522087 8.388422 33 H 5.755061 4.909003 6.846537 6.150376 7.016359 34 H 6.962547 6.385370 8.189920 7.704145 8.516605 35 H 6.162563 4.636100 7.099722 5.818021 6.952362 36 H 7.643246 6.328621 8.696046 7.561440 8.660590 37 H 6.466075 5.532108 7.557649 6.772061 7.691282 38 H 6.936994 5.226526 7.792189 6.311388 7.520293 39 H 8.741365 6.936239 9.624965 8.014143 9.302231 40 H 11.144697 10.212324 12.378221 11.543047 12.560936 41 H 11.163367 9.420706 12.093965 10.500026 11.792787 42 H 9.247451 8.547077 10.396189 9.777042 10.636730 43 H 2.923155 4.302697 4.254192 5.302106 5.282167 44 H 9.916611 8.402514 10.679110 9.285037 10.390083 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406122 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339934 3.341167 0.000000 34 H 9.893798 2.573860 1.783483 0.000000 35 H 8.200742 3.061796 4.238092 4.687725 0.000000 36 H 9.943485 2.509400 4.736686 4.532747 1.778523 37 H 9.003748 2.491902 4.900988 4.835079 1.775137 38 H 8.697820 4.037875 2.548377 3.499534 3.434280 39 H 10.458425 4.277042 4.511726 4.671535 3.439425 40 H 13.925419 4.518394 6.127529 4.698702 6.488557 41 H 12.943039 5.762688 6.580693 6.223685 5.501789 42 H 11.942053 4.683705 3.643009 2.539143 6.703821 43 H 6.625250 5.171891 4.617356 5.172899 5.919777 44 H 11.413976 6.866883 4.775144 5.184956 7.118381 45 H 4.588771 6.832746 5.972489 6.974420 6.619817 46 H 4.605527 5.574610 4.396612 5.879921 3.792280 47 H 2.671226 8.955805 7.747495 9.034569 8.115537 48 H 2.672554 8.056062 6.631186 8.241826 6.046507 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052530 4.605674 2.415216 0.000000 40 H 5.022571 6.229380 5.996723 4.954909 0.000000 41 H 4.444053 6.216175 4.751082 2.506493 4.295010 42 H 6.219121 6.998025 4.581586 5.354657 4.198494 43 H 6.846023 5.664851 6.588530 8.267679 9.343646 44 H 7.141372 8.294927 3.774568 4.628946 6.595997 45 H 7.947505 6.666708 7.464461 9.246992 11.185464 46 H 5.505016 4.936357 4.299021 5.911030 9.446109 47 H 9.679179 8.465172 8.829155 10.685873 13.288419 48 H 7.813025 7.194271 6.398726 7.991241 11.882557 41 42 43 44 45 41 H 0.000000 42 H 6.138592 0.000000 43 H 10.425415 7.478771 0.000000 44 H 5.536353 4.164860 9.324062 0.000000 45 H 11.601780 9.278590 2.277363 10.372183 0.000000 46 H 8.396527 7.964883 4.766840 7.606876 4.292403 47 H 13.148088 11.227606 4.714403 11.628770 2.464818 48 H 10.444473 10.192808 6.321581 9.266697 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890457 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5955628900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2385 139. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2292 2154. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000086 -0.000002961 -0.000001699 2 9 0.000000009 -0.000002319 -0.000001080 3 9 0.000000113 0.000001158 -0.000001366 4 8 0.000000072 0.000001350 0.000000313 5 7 -0.000000250 -0.000001221 0.000002360 6 7 0.000000048 -0.000000088 -0.000001008 7 7 -0.000000023 0.000000261 0.000003010 8 7 -0.000000187 -0.000001190 0.000003806 9 7 -0.000000018 0.000002591 0.000001558 10 6 0.000000009 0.000000021 -0.000000079 11 6 0.000000103 -0.000000401 -0.000001712 12 6 -0.000000133 -0.000001344 0.000000934 13 6 0.000000046 0.000000354 -0.000000524 14 6 0.000000188 0.000000947 -0.000002759 15 6 0.000000111 -0.000001085 -0.000001325 16 6 -0.000000009 -0.000000791 -0.000000858 17 6 0.000000054 0.000001803 -0.000000510 18 6 -0.000000095 -0.000001092 -0.000000808 19 6 -0.000000046 -0.000000623 -0.000001318 20 6 0.000000102 0.000002117 -0.000000630 21 6 -0.000000313 -0.000001798 0.000002689 22 6 -0.000000015 -0.000002630 -0.000001039 23 6 0.000000222 0.000000897 -0.000001043 24 6 0.000000023 -0.000000278 -0.000000292 25 6 -0.000000435 0.000000157 0.000004272 26 6 0.000000151 -0.000001056 -0.000000379 27 6 0.000000068 0.000001291 0.000000065 28 6 -0.000000095 -0.000000255 -0.000000040 29 6 0.000000296 0.000001932 0.000000824 30 6 0.000000101 0.000001248 0.000000562 31 6 -0.000000255 0.000001790 0.000001261 32 1 0.000000045 -0.000001309 -0.000002196 33 1 -0.000000099 -0.000001289 0.000001384 34 1 -0.000000154 -0.000002410 0.000000520 35 1 0.000000252 0.000001904 -0.000002263 36 1 0.000000262 0.000001422 -0.000002987 37 1 0.000000269 0.000000660 -0.000003861 38 1 -0.000000033 0.000001485 0.000001531 39 1 0.000000143 0.000002748 0.000000011 40 1 0.000000053 -0.000001534 -0.000001560 41 1 0.000000194 0.000003250 -0.000000531 42 1 -0.000000291 -0.000002881 0.000002187 43 1 -0.000000079 -0.000003504 -0.000001041 44 1 -0.000000247 0.000000960 0.000004978 45 1 -0.000000072 -0.000002251 -0.000000758 46 1 0.000000057 0.000001780 0.000000200 47 1 -0.000000095 -0.000000930 0.000000097 48 1 0.000000035 0.000003114 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001450 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 0.000000050 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.50D-11 DEPred=-9.21D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.50992244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 -0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D89 -2.95247 -0.00000 0.00000 -0.00001 -0.00001 -2.95248 D90 0.18955 -0.00000 0.00000 -0.00001 -0.00001 0.18954 D91 0.19920 -0.00000 0.00000 -0.00001 -0.00001 0.19919 D92 -2.94196 -0.00000 0.00000 -0.00001 -0.00001 -2.94197 D93 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00328 0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.051494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575293 2.611110 2 9 0 -3.549011 -0.892828 1.752687 3 9 0 -6.948407 -0.977031 -1.461319 4 8 0 -0.786724 0.285426 -1.240535 5 7 0 -2.176571 2.001763 0.771950 6 7 0 1.562165 -1.048761 0.241945 7 7 0 -1.970187 2.735661 -0.340510 8 7 0 -3.793243 3.475015 0.761693 9 7 0 8.674538 0.822555 -1.718243 10 6 0 -1.503633 -0.190090 -0.129150 11 6 0 -0.871357 -1.552362 0.278027 12 6 0 -1.367114 0.826949 1.029336 13 6 0 -2.977649 -0.400925 -0.488534 14 6 0 -0.777683 -2.496311 -0.923304 15 6 0 0.491059 -1.368096 0.895006 16 6 0 -3.933642 -0.747349 0.463660 17 6 0 -3.427260 -0.257162 -1.801619 18 6 0 2.658343 -0.942793 1.073575 19 6 0 -5.271762 -0.946248 0.173252 20 6 0 -4.761811 -0.448902 -2.146723 21 6 0 -3.273804 2.445884 1.406113 22 6 0 2.401165 -1.189175 2.394513 23 6 0 -5.660471 -0.789923 -1.148805 24 6 0 3.961478 -0.574992 0.488683 25 6 0 -2.963026 3.608052 -0.300692 26 6 0 5.147294 -0.667906 1.228103 27 6 0 4.015775 -0.122122 -0.835240 28 6 0 6.361365 -0.307426 0.665612 29 6 0 5.226182 0.239279 -1.407627 30 6 0 6.402983 0.149096 -0.656882 31 6 0 7.661385 0.522242 -1.245565 32 1 0 -1.530176 -1.985195 1.038824 33 1 0 -0.318853 1.128053 1.100279 34 1 0 -1.690830 0.404718 1.980777 35 1 0 -0.106673 -2.071767 -1.670557 36 1 0 -1.762970 -2.646169 -1.370743 37 1 0 -0.385892 -3.465415 -0.607122 38 1 0 -1.007178 1.226944 -1.351380 39 1 0 -2.700794 0.003009 -2.562545 40 1 0 -5.980662 -1.210162 0.947698 41 1 0 -5.109342 -0.338282 -3.166635 42 1 0 -3.641005 1.995462 2.317840 43 1 0 3.078624 -1.157053 3.234635 44 1 0 -3.084638 4.365031 -1.061753 45 1 0 5.127625 -1.037432 2.247899 46 1 0 3.095200 -0.057286 -1.403579 47 1 0 7.278739 -0.382211 1.238583 48 1 0 5.267623 0.592344 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429342 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542657 4.240033 6.293558 0.000000 5 N 4.969746 3.350238 6.052365 2.987906 0.000000 6 N 2.561670 5.332053 8.679637 3.081409 4.854354 7 N 5.886820 4.476616 6.310544 2.866057 1.348617 8 N 7.035499 4.485507 5.892161 4.818875 2.187283 9 N 9.349406 12.822053 15.728348 9.488530 11.195452 10 C 3.804285 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127209 6.347193 2.385509 3.818291 12 C 3.566922 2.870809 6.372482 2.404664 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172810 6.377735 2.799781 5.006340 15 C 1.746747 4.157363 7.813505 2.987875 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277188 17 C 6.212561 3.612753 3.610055 2.753479 3.645576 18 C 2.536693 6.244593 9.935618 4.328061 5.669019 19 C 6.519914 2.337806 2.341775 4.861211 4.316181 20 C 7.362224 4.107718 2.351574 4.142672 4.605201 21 C 5.809645 3.367914 5.782839 4.225860 1.342880 22 C 1.716806 5.992025 10.115678 5.054766 5.811236 23 C 7.466649 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622741 11.090074 5.126006 6.662998 25 C 7.005428 4.981733 6.184926 4.081597 2.085482 26 C 4.705203 8.715016 12.394940 6.497352 7.808598 27 C 4.970297 8.032269 11.015268 4.836771 6.740852 28 C 6.079880 9.986991 13.495268 7.421594 8.845339 29 C 6.288640 9.395385 12.235314 6.015405 7.915659 30 C 6.759823 10.292416 13.422924 7.214647 8.892844 31 C 8.194243 11.690377 14.688104 8.451429 10.151094 32 H 2.793710 2.403864 6.051804 3.302107 4.047824 33 H 3.273683 3.865685 7.412432 2.531469 2.079010 34 H 3.199764 2.277826 6.434235 3.347908 2.061010 35 H 4.393190 4.995816 6.931922 2.490732 5.181115 36 H 4.824824 4.002494 5.448209 3.092613 5.134732 37 H 3.899060 4.710862 7.070241 3.825007 5.915945 38 H 5.158970 4.537574 6.337807 0.973316 2.544868 39 H 6.411980 4.488120 4.496153 2.343316 3.922841 40 H 6.935427 2.581013 2.606578 5.831135 4.981813 41 H 8.315991 5.190557 2.588100 4.773248 5.439615 42 H 5.661338 2.944500 5.835809 4.871671 2.129410 43 H 2.453881 6.796435 11.073650 6.086773 6.607572 44 H 7.963905 5.981788 6.604998 4.685675 3.126034 45 H 4.432968 8.691960 12.632992 6.992757 8.047758 46 H 4.894652 7.403086 10.085797 3.900432 6.063346 47 H 6.784592 10.851968 14.493273 8.464246 9.762375 48 H 7.113974 9.871679 12.354613 6.178092 8.226027 6 7 8 9 10 6 N 0.000000 7 N 5.209474 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902674 12.985808 0.000000 10 C 3.205331 2.970247 4.412359 10.351127 0.000000 11 C 2.485347 4.469581 5.834884 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410763 1.547609 13 C 4.643620 3.297736 4.153453 11.780600 1.531774 14 C 2.987992 5.397707 6.898518 10.049442 2.544865 15 C 1.294501 4.942171 6.467515 8.865514 2.532862 16 C 5.508531 4.078382 4.235197 12.891529 2.562597 17 C 5.449509 3.635229 4.542429 12.150154 2.549900 18 C 1.380016 6.078976 7.825425 6.863330 4.397176 19 C 6.835041 4.972002 4.698920 14.184699 3.855128 20 C 6.786622 4.604021 4.979370 13.503172 3.841003 21 C 6.079016 2.198654 1.320684 12.456310 3.526882 22 C 2.314560 6.480232 7.924107 7.766403 4.755470 23 C 7.359868 5.167328 5.032519 14.436649 4.321898 24 C 2.458056 6.843437 8.752874 5.388561 5.513375 25 C 6.515959 1.322263 1.354851 12.049952 4.072486 26 C 3.737741 8.043839 9.864813 4.831550 6.804798 27 C 2.835346 6.651573 8.744733 4.834892 5.564804 28 C 4.874566 8.926781 10.836613 3.508616 7.905923 29 C 4.219615 7.691449 9.824764 3.511104 6.863620 30 C 5.067175 8.769287 10.818370 2.596150 7.931465 31 C 6.471570 9.923987 11.998186 1.157623 9.260203 32 H 3.327837 4.937879 5.917108 10.937141 2.141790 33 H 3.002247 2.717937 4.206455 9.429659 2.157012 34 H 3.964608 3.301471 3.915742 11.013545 2.200144 35 H 2.736645 5.324760 7.090376 9.246028 2.805020 36 H 4.026040 5.483467 6.792510 11.004289 2.764260 37 H 3.218082 6.405811 7.851959 10.085269 3.493645 38 H 3.784052 2.055595 4.157050 9.697100 1.936053 39 H 5.210010 3.597029 4.929385 11.436025 2.718803 40 H 7.577491 5.771734 5.174001 15.033764 4.716347 41 H 7.525437 5.224022 5.630729 13.908297 4.716928 42 H 6.375705 3.225888 2.152638 13.013004 3.915707 43 H 3.356720 7.309266 8.648356 7.730724 5.766033 44 H 7.252693 2.101676 2.149233 12.298713 4.911055 45 H 4.091025 8.444822 10.107071 5.636525 7.095205 46 H 2.457837 5.881225 8.038421 5.657044 4.773999 47 H 5.840958 9.887229 11.734327 3.484614 8.890313 48 H 4.855245 7.832871 10.030380 3.488475 7.194793 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857660 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865568 4.488805 17 C 3.540495 3.665215 1.395353 3.578475 4.884587 18 C 3.669232 4.397528 5.873518 4.266992 2.215827 19 C 4.443187 4.373028 2.449141 4.878716 5.823143 20 C 4.715153 4.820696 2.436212 4.643480 6.139192 21 C 4.798989 2.529501 3.432451 6.006837 5.383481 22 C 3.914182 4.486468 6.153449 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177280 6.507901 24 C 4.935173 5.536392 7.009760 5.305170 3.583005 25 C 5.598202 3.471375 4.013402 6.513571 6.174338 26 C 6.157034 6.686674 8.308599 6.563305 4.720354 27 C 5.212390 5.775195 7.007561 5.349931 4.119444 28 C 7.349311 7.819751 9.410525 7.634257 5.969769 29 C 6.575059 7.053772 8.279942 6.615468 5.505194 30 C 7.528947 7.979802 9.398251 7.657096 6.297704 31 C 8.912520 9.315676 10.705810 8.968466 7.718096 32 H 1.095536 2.816883 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176294 2.632272 34 H 2.720488 1.090097 2.898700 4.205174 3.013704 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440770 2.697632 3.754803 3.745024 39 H 3.719524 3.919079 2.131040 3.554161 4.901276 40 H 5.164354 5.043937 3.425743 5.676778 6.473862 41 H 5.594658 5.741794 3.423487 5.334125 6.994422 42 H 4.941543 2.862909 3.749460 6.235355 5.514702 43 H 4.949763 5.344548 7.149276 5.826935 3.494838 44 H 6.458263 4.454275 4.801496 7.240112 7.034434 45 H 6.335088 6.866036 8.578384 6.859849 4.841219 46 H 4.560332 5.158797 6.151007 4.602035 3.712582 47 H 8.289511 8.732505 10.400807 8.605179 6.867504 48 H 7.044918 7.487012 8.529244 6.954248 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765456 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103884 2.426868 0.000000 21 C 3.394162 4.197565 6.839889 4.125329 4.818360 22 C 6.637258 7.242010 1.368108 7.991672 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897041 7.742089 1.474970 9.246083 9.113563 25 C 4.527234 4.172310 7.361969 5.128015 4.806488 26 C 9.113402 9.103346 2.508848 10.476016 10.470328 27 C 8.079064 7.506723 2.481873 9.378410 8.881035 28 C 10.306382 10.094897 3.779219 11.661053 11.474071 29 C 9.400933 8.676620 3.761310 10.682298 10.038917 30 C 10.435759 9.905006 4.267204 11.755363 11.279621 31 C 11.788892 11.129902 5.705714 13.093349 12.493638 32 H 2.764005 3.827942 4.316423 3.978453 4.790759 33 H 4.121786 4.472363 3.626681 5.449166 5.724481 34 H 2.942637 4.214238 4.642640 4.232650 5.214964 35 H 4.577626 3.786326 4.055880 5.598621 4.952851 36 H 3.417949 2.943275 5.331435 4.193480 3.797786 37 H 4.595758 4.579261 4.296013 5.552199 5.533389 38 H 3.969433 2.874383 4.901450 5.023340 4.187875 39 H 3.352741 1.083720 6.544941 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870273 3.398654 1.083160 42 H 3.323647 4.699994 7.061397 3.989020 5.211856 43 H 7.551029 8.276483 2.211950 8.896372 9.535875 44 H 5.402233 4.693555 8.106445 5.875239 5.211911 45 H 9.239817 9.497025 2.735936 10.604703 10.837897 46 H 7.305299 6.537650 2.666694 8.560531 7.901787 47 H 11.245058 11.129999 4.657203 12.608257 12.507581 48 H 9.738721 8.758994 4.631821 10.965082 10.087373 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763847 8.815015 0.000000 24 C 7.894091 2.538501 9.762657 0.000000 25 C 2.088158 7.684534 5.228546 8.128328 0.000000 26 C 8.980103 3.028771 11.066723 1.400548 9.295069 27 C 8.047128 3.765218 9.704330 1.400289 7.931179 28 C 10.048161 4.410189 12.167558 2.421230 10.159182 29 C 9.221497 4.947471 10.938257 2.420434 8.923960 30 C 10.157332 5.207353 12.109941 2.792413 9.990664 31 C 11.415347 6.621860 13.386672 4.230940 11.103743 32 H 4.775939 4.234027 4.824286 5.696455 5.927206 33 H 3.249915 3.800406 6.104908 4.647111 3.886485 34 H 2.646206 4.410906 5.194180 5.927458 4.133393 35 H 6.317102 4.857264 5.723637 4.842779 6.503508 36 H 5.993543 5.800001 4.322663 6.365261 6.457586 37 H 6.880160 4.686018 5.939097 5.334319 7.534550 38 H 3.771893 5.611252 5.075621 5.596459 3.255604 39 H 4.695341 7.212746 3.374477 7.350506 4.263928 40 H 4.572078 8.505806 2.162048 9.972977 5.820635 41 H 5.659577 9.383928 2.139944 9.782493 5.328588 42 H 1.081186 6.830491 4.884081 8.231087 3.149098 43 H 7.528478 1.079716 9.783717 2.942529 8.467957 44 H 3.131976 8.537506 5.763337 8.743880 1.080287 45 H 9.133789 2.734613 11.312908 2.160692 9.671322 46 H 7.397597 4.023476 8.789962 2.144554 7.166112 47 H 10.926223 5.077213 13.163929 3.406425 11.098888 48 H 9.545805 5.889417 11.089653 3.405707 9.021108 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755047 4.908989 6.846521 6.150360 7.016342 34 H 6.962541 6.385362 8.189912 7.704136 8.516596 35 H 6.162567 4.636102 7.099726 5.818025 6.952366 36 H 7.643250 6.328623 8.696050 7.561443 8.660595 37 H 6.466084 5.532116 7.557660 6.772070 7.691292 38 H 6.936982 5.226513 7.792175 6.311373 7.520278 39 H 8.741374 6.936248 9.624972 8.014150 9.302238 40 H 11.144687 10.212318 12.378212 11.543040 12.560928 41 H 11.163376 9.420716 12.093974 10.500036 11.792796 42 H 9.247446 8.547067 10.396180 9.777029 10.636717 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916582 8.402483 10.679074 9.284999 10.390043 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339915 3.341167 0.000000 34 H 9.893787 2.573863 1.783483 0.000000 35 H 8.200746 3.061796 4.238089 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003759 2.491902 4.900985 4.835081 1.775137 38 H 8.697804 4.037875 2.548373 3.499530 3.434280 39 H 10.458431 4.277049 4.511723 4.671528 3.439447 40 H 13.925411 4.518384 6.127529 4.698696 6.488556 41 H 12.943047 5.762693 6.580690 6.223675 5.501810 42 H 11.942037 4.683707 3.643014 2.539146 6.703817 43 H 6.625249 5.171889 4.617362 5.172908 5.919774 44 H 11.413931 6.866888 4.775142 5.184956 7.118377 45 H 4.588771 6.832747 5.972477 6.974416 6.619821 46 H 4.605526 5.574609 4.396600 5.879914 3.792282 47 H 2.671226 8.955805 7.747479 9.034560 8.115541 48 H 2.672553 8.056061 6.631170 8.241815 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052547 4.605693 2.415216 0.000000 40 H 5.022570 6.229372 5.996731 4.954909 0.000000 41 H 4.444072 6.216193 4.751087 2.506494 4.295010 42 H 6.219116 6.998024 4.581577 5.354627 4.198489 43 H 6.846021 5.664847 6.588532 8.267690 9.343637 44 H 7.141373 8.294927 3.774562 4.628926 6.596031 45 H 7.947510 6.666716 7.464451 9.247001 11.185454 46 H 5.505017 4.936363 4.299009 5.911038 9.446104 47 H 9.679184 8.465183 8.829140 10.685880 13.288409 48 H 7.813027 7.194280 6.398711 7.991247 11.882551 41 42 43 44 45 41 H 0.000000 42 H 6.138554 0.000000 43 H 10.425422 7.478788 0.000000 44 H 5.536345 4.164859 9.324063 0.000000 45 H 11.601788 9.278589 2.277359 10.372158 0.000000 46 H 8.396537 7.964872 4.766842 7.606848 4.292403 47 H 13.148096 11.227597 4.714401 11.628734 2.464817 48 H 10.444483 10.192792 6.321582 9.266656 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958507979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2304 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3462 2660. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000002921 -0.000001608 2 9 -0.000000085 -0.000002232 -0.000001041 3 9 0.000000146 0.000001146 -0.000001382 4 8 -0.000000004 0.000001316 0.000000465 5 7 -0.000000263 -0.000000934 0.000002391 6 7 0.000000079 -0.000000324 -0.000001026 7 7 -0.000000236 0.000000215 0.000003156 8 7 -0.000000275 -0.000001182 0.000004054 9 7 0.000000109 0.000002514 0.000001496 10 6 0.000000017 -0.000000016 -0.000000262 11 6 0.000000060 -0.000000425 -0.000001699 12 6 -0.000000070 -0.000001298 0.000001052 13 6 0.000000038 0.000000314 -0.000000515 14 6 0.000000216 0.000001026 -0.000002789 15 6 -0.000000075 -0.000000940 -0.000001427 16 6 0.000000107 -0.000000851 -0.000001090 17 6 0.000000163 0.000001790 -0.000000204 18 6 0.000000120 -0.000001006 -0.000000779 19 6 0.000000070 -0.000000572 -0.000001178 20 6 0.000000205 0.000002086 -0.000000663 21 6 -0.000000257 -0.000001862 0.000002741 22 6 -0.000000108 -0.000002557 -0.000001152 23 6 0.000000028 0.000000908 -0.000001106 24 6 -0.000000010 -0.000000307 -0.000000365 25 6 -0.000000207 0.000000104 0.000003963 26 6 -0.000000151 -0.000001068 -0.000000339 27 6 0.000000044 0.000001184 0.000000286 28 6 0.000000052 -0.000000358 0.000000138 29 6 -0.000000057 0.000001972 0.000000627 30 6 0.000000049 0.000001155 0.000000647 31 6 0.000000005 0.000002033 0.000001150 32 1 0.000000118 -0.000001318 -0.000002269 33 1 -0.000000179 -0.000001296 0.000001417 34 1 -0.000000141 -0.000002388 0.000000477 35 1 0.000000206 0.000001863 -0.000002242 36 1 0.000000260 0.000001426 -0.000003005 37 1 0.000000273 0.000000632 -0.000003868 38 1 -0.000000014 0.000001438 0.000001416 39 1 0.000000117 0.000002694 -0.000000029 40 1 0.000000005 -0.000001521 -0.000001592 41 1 0.000000177 0.000003225 -0.000000549 42 1 -0.000000239 -0.000002946 0.000002179 43 1 -0.000000110 -0.000003504 -0.000001031 44 1 -0.000000263 0.000000985 0.000004926 45 1 -0.000000055 -0.000002225 -0.000000794 46 1 0.000000082 0.000001820 0.000000250 47 1 -0.000000039 -0.000000929 0.000000076 48 1 0.000000097 0.000003133 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000047 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 5.91D-12 DEPred=-6.05D-12 R=-9.77D-01 Trust test=-9.77D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.27815271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915134D-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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89045 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91226 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 -0.00000 0.00000 -0.00001 -0.00001 -2.87871 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79973 D7 1.32431 0.00000 0.00000 -0.00001 -0.00001 1.32430 D8 3.02913 -0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02243 0.00000 0.00000 0.00001 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-0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.041968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575259 2.611113 2 9 0 -3.549023 -0.892806 1.752684 3 9 0 -6.948397 -0.977050 -1.461344 4 8 0 -0.786724 0.285441 -1.240529 5 7 0 -2.176587 2.001765 0.771964 6 7 0 1.562170 -1.048759 0.241943 7 7 0 -1.970221 2.735663 -0.340498 8 7 0 -3.793265 3.475011 0.761729 9 7 0 8.674553 0.822512 -1.718252 10 6 0 -1.503634 -0.190081 -0.129148 11 6 0 -0.871355 -1.552352 0.278026 12 6 0 -1.367121 0.826955 1.029342 13 6 0 -2.977648 -0.400921 -0.488537 14 6 0 -0.777678 -2.496298 -0.923306 15 6 0 0.491061 -1.368083 0.895006 16 6 0 -3.933646 -0.747339 0.463653 17 6 0 -3.427250 -0.257173 -1.801627 18 6 0 2.658346 -0.942782 1.073574 19 6 0 -5.271763 -0.946245 0.173239 20 6 0 -4.761798 -0.448921 -2.146738 21 6 0 -3.273813 2.445881 1.406142 22 6 0 2.401165 -1.189147 2.394514 23 6 0 -5.660464 -0.789935 -1.148823 24 6 0 3.961483 -0.574992 0.488680 25 6 0 -2.963062 3.608050 -0.300668 26 6 0 5.147299 -0.667913 1.228100 27 6 0 4.015782 -0.122125 -0.835243 28 6 0 6.361373 -0.307443 0.665607 29 6 0 5.226192 0.239266 -1.407632 30 6 0 6.402993 0.149076 -0.656888 31 6 0 7.661397 0.522212 -1.245573 32 1 0 -1.530173 -1.985187 1.038822 33 1 0 -0.318861 1.128067 1.100283 34 1 0 -1.690829 0.404719 1.980783 35 1 0 -0.106670 -2.071751 -1.670559 36 1 0 -1.762965 -2.646160 -1.370744 37 1 0 -0.385882 -3.465401 -0.607125 38 1 0 -1.007191 1.226956 -1.351380 39 1 0 -2.700780 0.002991 -2.562551 40 1 0 -5.980667 -1.210154 0.947682 41 1 0 -5.109322 -0.338314 -3.166654 42 1 0 -3.641000 1.995457 2.317874 43 1 0 3.078622 -1.157016 3.234637 44 1 0 -3.084688 4.365029 -1.061727 45 1 0 5.127628 -1.037437 2.247896 46 1 0 3.095207 -0.057284 -1.403581 47 1 0 7.278747 -0.382235 1.238577 48 1 0 5.267635 0.592329 -2.431966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429352 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542647 4.240033 6.293557 0.000000 5 N 4.969728 3.350214 6.052370 2.987911 0.000000 6 N 2.561670 5.332068 8.679636 3.081414 4.854371 7 N 5.886807 4.476585 6.310529 2.866062 1.348616 8 N 7.035476 4.485473 5.892178 4.818888 2.187283 9 N 9.349406 12.822072 15.728350 9.488542 11.195492 10 C 3.804277 2.866832 5.660346 1.405436 2.463545 11 C 2.836917 3.127223 6.347190 2.385509 3.818291 12 C 3.566905 2.870801 6.372487 2.404664 1.449709 13 C 4.982552 2.364633 4.128575 2.415933 2.829039 14 C 3.956152 4.172824 6.377725 2.799783 5.006341 15 C 1.746748 4.157377 7.813503 2.987873 4.299693 16 C 5.211781 1.353031 3.584286 3.724781 3.277177 17 C 6.212552 3.612753 3.610054 2.753478 3.645591 18 C 2.536693 6.244608 9.935618 4.328061 5.669030 19 C 6.519918 2.337805 2.341775 4.861210 4.316173 20 C 7.362217 4.107718 2.351574 4.142670 4.605215 21 C 5.809620 3.367887 5.782863 4.225871 1.342880 22 C 1.716806 5.992037 10.115678 5.054758 5.811230 23 C 7.466648 3.589917 1.338451 4.991812 4.860084 24 C 3.983416 7.622757 11.090074 5.126010 6.663019 25 C 7.005412 4.981697 6.184918 4.081607 2.085482 26 C 4.705202 8.715032 12.394940 6.497356 7.808619 27 C 4.970297 8.032285 11.015268 4.836779 6.740880 28 C 6.079880 9.987008 13.495269 7.421601 8.845366 29 C 6.288640 9.395402 12.235315 6.015415 7.915691 30 C 6.759823 10.292433 13.422925 7.214656 8.892877 31 C 8.194242 11.690395 14.688105 8.451440 10.151131 32 H 2.793713 2.403883 6.051804 3.302107 4.047820 33 H 3.273669 3.865682 7.412435 2.531465 2.079011 34 H 3.199742 2.277824 6.434247 3.347907 2.061009 35 H 4.393196 4.995827 6.931909 2.490733 5.181119 36 H 4.824830 4.002506 5.448197 3.092618 5.134733 37 H 3.899072 4.710882 7.070233 3.825008 5.915946 38 H 5.158964 4.537566 6.337797 0.973316 2.544878 39 H 6.411967 4.488120 4.496153 2.343316 3.922864 40 H 6.935435 2.581013 2.606577 5.831134 4.981800 41 H 8.315982 5.190556 2.588100 4.773247 5.439634 42 H 5.661308 2.944479 5.835851 4.871681 2.129409 43 H 2.453881 6.796446 11.073650 6.086763 6.607561 44 H 7.963891 5.981750 6.604979 4.685685 3.126034 45 H 4.432967 8.691975 12.632992 6.992759 8.047775 46 H 4.894651 7.403101 10.085797 3.900440 6.063373 47 H 6.784592 10.851986 14.493274 8.464253 9.762403 48 H 7.113974 9.871696 12.354615 6.178104 8.226063 6 7 8 9 10 6 N 0.000000 7 N 5.209498 0.000000 8 N 7.029605 2.255001 0.000000 9 N 7.611177 10.902731 12.985859 0.000000 10 C 3.205338 2.970244 4.412365 10.351140 0.000000 11 C 2.485347 4.469581 5.834887 10.037403 1.556069 12 C 3.566377 2.425563 3.601387 10.410788 1.547610 13 C 4.643623 3.297725 4.153462 11.780610 1.531773 14 C 2.987986 5.397707 6.898524 10.049433 2.544865 15 C 1.294501 4.942176 6.467516 8.865515 2.532862 16 C 5.508539 4.078358 4.235186 12.891541 2.562598 17 C 5.449504 3.635231 4.542462 12.150157 2.549899 18 C 1.380016 6.078996 7.825435 6.863330 4.397179 19 C 6.835047 4.971977 4.698913 14.184709 3.855129 20 C 6.786617 4.604018 4.979406 13.503173 3.841003 21 C 6.079030 2.198654 1.320684 12.456349 3.526889 22 C 2.314560 6.480234 7.924097 7.766403 4.755466 23 C 7.359868 5.167314 5.032534 14.436653 4.321898 24 C 2.458056 6.843470 8.752897 5.388561 5.513382 25 C 6.515982 1.322263 1.354852 12.050015 4.072487 26 C 3.737740 8.043874 9.864837 4.831551 6.804804 27 C 2.835347 6.651613 8.744766 4.834893 5.564813 28 C 4.874566 8.926824 10.836645 3.508616 7.905931 29 C 4.219616 7.691497 9.824804 3.511104 6.863630 30 C 5.067176 8.769335 10.818410 2.596150 7.931475 31 C 6.471571 9.924041 11.998232 1.157623 9.260214 32 H 3.327837 4.937874 5.917105 10.937141 2.141790 33 H 3.002265 2.717941 4.206453 9.429687 2.157012 34 H 3.964614 3.301470 3.915740 11.013563 2.200144 35 H 2.736640 5.324764 7.090385 9.246022 2.805020 36 H 4.026036 5.483464 6.792517 11.004282 2.764261 37 H 3.218071 6.405811 7.851964 10.085251 3.493645 38 H 3.784067 2.055603 4.157065 9.697130 1.936053 39 H 5.210000 3.597045 4.929430 11.436024 2.718802 40 H 7.577500 5.771704 5.173981 15.033776 4.716348 41 H 7.525428 5.224026 5.630777 13.908292 4.716927 42 H 6.375713 3.225888 2.152638 13.013030 3.915715 43 H 3.356719 7.309265 8.648339 7.730723 5.766028 44 H 7.252719 2.101676 2.149234 12.298788 4.911054 45 H 4.091023 8.444852 10.107087 5.636525 7.095209 46 H 2.457840 5.881263 8.038453 5.657045 4.774009 47 H 5.840958 9.887273 11.734359 3.484613 8.890321 48 H 4.855247 7.832922 10.030426 3.488476 7.194805 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530896 0.000000 14 C 1.530689 3.899267 3.069119 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171771 3.063570 1.393056 3.865572 4.488811 17 C 3.540487 3.665222 1.395353 3.578458 4.884579 18 C 3.669232 4.397535 5.873520 4.266990 2.215828 19 C 4.443190 4.373029 2.449141 4.878716 5.823147 20 C 4.715145 4.820703 2.436212 4.643463 6.139185 21 C 4.798991 2.529501 3.432464 6.006842 5.383480 22 C 3.914182 4.486462 6.153447 4.777197 2.434962 23 C 5.054973 5.078537 2.790128 5.177271 6.507900 24 C 4.935173 5.536406 7.009764 5.305165 3.583005 25 C 5.598203 3.471375 4.013398 6.513574 6.174342 26 C 6.157033 6.686688 8.308603 6.563299 4.720353 27 C 5.212391 5.775212 7.007567 5.349926 4.119445 28 C 7.349310 7.819768 9.410531 7.634250 5.969769 29 C 6.575060 7.053793 8.279949 6.615462 5.505195 30 C 7.528948 7.979822 9.398258 7.657089 6.297704 31 C 8.912521 9.315699 10.705819 8.968458 7.718096 32 H 1.095536 2.816881 2.633991 2.162737 2.118228 33 H 2.857622 1.092954 3.454172 4.176296 2.632276 34 H 2.720486 1.090097 2.898706 4.205173 3.013699 35 H 2.156734 4.157005 3.525813 1.090357 2.726638 36 H 2.170214 4.240240 2.700896 1.092451 3.442054 37 H 2.163084 4.697358 4.015264 1.092078 2.724733 38 H 3.224588 2.440775 2.697625 3.754802 3.745028 39 H 3.719511 3.919088 2.131040 3.554137 4.901264 40 H 5.164360 5.043936 3.425743 5.676783 6.473870 41 H 5.594647 5.741803 3.423487 5.334102 6.994412 42 H 4.941544 2.862907 3.749481 6.235360 5.514697 43 H 4.949763 5.344539 7.149273 5.826938 3.494838 44 H 6.458264 4.454275 4.801488 7.240114 7.034440 45 H 6.335086 6.866047 8.578386 6.859842 4.841218 46 H 4.560334 5.158814 6.151013 4.602032 3.712583 47 H 8.289510 8.732522 10.400812 8.605172 6.867504 48 H 7.044921 7.487034 8.529252 6.954242 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765451 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103879 2.426868 0.000000 21 C 3.394160 4.197598 6.839895 4.125333 4.818396 22 C 6.637262 7.242002 1.368108 7.991676 8.513457 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897050 7.742086 1.474970 9.246090 9.113559 25 C 4.527211 4.172325 7.361987 5.127991 4.806500 26 C 9.113410 9.103342 2.508847 10.476023 10.470324 27 C 8.079074 7.506721 2.481873 9.378417 8.881032 28 C 10.306392 10.094895 3.779219 11.661061 11.474068 29 C 9.400943 8.676620 3.761310 10.682305 10.038915 30 C 10.435769 9.905006 4.267204 11.755372 11.279619 31 C 11.788903 11.129903 5.705714 13.093358 12.493638 32 H 2.764014 3.827935 4.316423 3.978459 4.790753 33 H 4.121786 4.472366 3.626692 5.449167 5.724485 34 H 2.942643 4.214248 4.642641 4.232659 5.214977 35 H 4.577627 3.786307 4.055879 5.598619 4.952831 36 H 3.417951 2.943257 5.331433 4.193478 3.797766 37 H 4.595765 4.579245 4.296008 5.552202 5.533371 38 H 3.969424 2.874378 4.901462 5.023329 4.187867 39 H 3.352740 1.083720 6.544931 3.872409 2.150563 40 H 2.153782 3.871281 8.644067 1.082569 3.411826 41 H 3.837792 2.167775 8.870265 3.398654 1.083160 42 H 3.323658 4.700034 7.061395 3.989042 5.211903 43 H 7.551032 8.276475 2.211949 8.896376 9.535868 44 H 5.402205 4.693565 8.106467 5.875208 5.211915 45 H 9.239825 9.497020 2.735935 10.604709 10.837892 46 H 7.305308 6.537648 2.666694 8.560538 7.901784 47 H 11.245068 11.129997 4.657203 12.608265 12.507578 48 H 9.738732 8.758996 4.631821 10.965090 10.087372 21 22 23 24 25 21 C 0.000000 22 C 6.811438 0.000000 23 C 4.763870 8.815014 0.000000 24 C 7.894107 2.538500 9.762658 0.000000 25 C 2.088158 7.684532 5.228539 8.128360 0.000000 26 C 8.980119 3.028772 11.066725 1.400548 9.295104 27 C 8.047153 3.765217 9.704332 1.400289 7.931220 28 C 10.048184 4.410189 12.167560 2.421230 10.159226 29 C 9.221527 4.947469 10.938260 2.420434 8.924010 30 C 10.157361 5.207353 12.109944 2.792413 9.990715 31 C 11.415381 6.621860 13.386676 4.230940 11.103800 32 H 4.775937 4.234028 4.824285 5.696455 5.927201 33 H 3.249912 3.800402 6.104911 4.647130 3.886487 34 H 2.646204 4.410895 5.194192 5.927465 4.133392 35 H 6.317110 4.857267 5.723625 4.842776 6.503515 36 H 5.993550 5.800003 4.322653 6.365257 6.457588 37 H 6.880163 4.686022 5.939089 5.334308 7.534553 38 H 3.771907 5.611253 5.075611 5.596477 3.255616 39 H 4.695381 7.212733 3.374476 7.350498 4.263960 40 H 4.572071 8.505814 2.162047 9.972987 5.820602 41 H 5.659620 9.383918 2.139944 9.782484 5.328611 42 H 1.081186 6.830471 4.884120 8.231094 3.149098 43 H 7.528459 1.079716 9.783716 2.942529 8.467950 44 H 3.131976 8.537508 5.763320 8.743917 1.080287 45 H 9.133798 2.734614 11.312908 2.160692 9.671350 46 H 7.397621 4.023473 8.789964 2.144554 7.166151 47 H 10.926245 5.077214 13.163931 3.406426 11.098932 48 H 9.545840 5.889415 11.089656 3.405707 9.021163 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808793 6.143349 8.076547 7.522087 8.388422 33 H 5.755066 4.909010 6.846544 6.150384 7.016366 34 H 6.962548 6.385373 8.189922 7.704149 8.516609 35 H 6.162562 4.636098 7.099721 5.818019 6.952360 36 H 7.643245 6.328620 8.696044 7.561439 8.660589 37 H 6.466071 5.532104 7.557644 6.772056 7.691277 38 H 6.937001 5.226536 7.792198 6.311399 7.520304 39 H 8.741366 6.936242 9.624966 8.014146 9.302234 40 H 11.144698 10.212328 12.378223 11.543051 12.560939 41 H 11.163367 9.420708 12.093966 10.500029 11.792789 42 H 9.247451 8.547083 10.396192 9.777049 10.636735 43 H 2.923155 4.302696 4.254191 5.302105 5.282167 44 H 9.916623 8.402531 10.679126 9.285057 10.390103 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339942 3.341168 0.000000 34 H 9.893802 2.573859 1.783482 0.000000 35 H 8.200739 3.061796 4.238092 4.687724 0.000000 36 H 9.943482 2.509400 4.736687 4.532747 1.778523 37 H 9.003742 2.491902 4.900988 4.835078 1.775137 38 H 8.697832 4.037875 2.548377 3.499535 3.434280 39 H 10.458429 4.277039 4.511728 4.671538 3.439419 40 H 13.925422 4.518394 6.127529 4.698704 6.488557 41 H 12.943042 5.762685 6.580695 6.223688 5.501784 42 H 11.942060 4.683705 3.643007 2.539142 6.703824 43 H 6.625248 5.171891 4.617354 5.172894 5.919778 44 H 11.413999 6.866882 4.775144 5.184955 7.118384 45 H 4.588771 6.832745 5.972493 6.974419 6.619816 46 H 4.605526 5.574611 4.396619 5.879925 3.792278 47 H 2.671225 8.955804 7.747502 9.034570 8.115536 48 H 2.672553 8.056063 6.631194 8.241831 6.046505 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946213 4.791466 0.000000 39 H 3.052524 4.605669 2.415216 0.000000 40 H 5.022572 6.229381 5.996721 4.954909 0.000000 41 H 4.444047 6.216168 4.751081 2.506493 4.295010 42 H 6.219126 6.998027 4.581590 5.354669 4.198500 43 H 6.846024 5.664853 6.588530 8.267677 9.343645 44 H 7.141373 8.294929 3.774572 4.628956 6.595990 45 H 7.947503 6.666704 7.464467 9.246992 11.185464 46 H 5.505015 4.936354 4.299031 5.911033 9.446113 47 H 9.679176 8.465167 8.829163 10.685875 13.288421 48 H 7.813023 7.194266 6.398739 7.991245 11.882562 41 42 43 44 45 41 H 0.000000 42 H 6.138607 0.000000 43 H 10.425412 7.478761 0.000000 44 H 5.536361 4.164860 9.324060 0.000000 45 H 11.601779 9.278588 2.277363 10.372192 0.000000 46 H 8.396529 7.964889 4.766839 7.606892 4.292403 47 H 13.148089 11.227608 4.714402 11.628787 2.464818 48 H 10.444477 10.192817 6.321580 9.266720 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5952853704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1362 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2721 1525. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000118 -0.000002996 -0.000001724 2 9 0.000000040 -0.000002366 -0.000001123 3 9 0.000000101 0.000001194 -0.000001357 4 8 0.000000058 0.000001388 0.000000286 5 7 -0.000000182 -0.000001233 0.000002134 6 7 -0.000000006 0.000000048 -0.000000925 7 7 -0.000000091 0.000000219 0.000003187 8 7 -0.000000435 -0.000001091 0.000003667 9 7 -0.000000105 0.000002649 0.000001591 10 6 0.000000001 0.000000049 0.000000033 11 6 0.000000096 -0.000000334 -0.000001675 12 6 -0.000000133 -0.000001283 0.000000943 13 6 0.000000060 0.000000329 -0.000000525 14 6 0.000000200 0.000000924 -0.000002773 15 6 0.000000263 -0.000001127 -0.000001363 16 6 -0.000000074 -0.000000778 -0.000000766 17 6 0.000000037 0.000001813 -0.000000564 18 6 -0.000000225 -0.000001119 -0.000000885 19 6 -0.000000045 -0.000000636 -0.000001361 20 6 0.000000037 0.000002141 -0.000000628 21 6 -0.000000130 -0.000001934 0.000002708 22 6 0.000000030 -0.000002706 -0.000001012 23 6 0.000000274 0.000000879 -0.000001024 24 6 0.000000005 -0.000000293 -0.000000272 25 6 -0.000000209 0.000000124 0.000004286 26 6 0.000000234 -0.000001047 -0.000000368 27 6 0.000000034 0.000001277 0.000000017 28 6 -0.000000157 -0.000000288 0.000000043 29 6 0.000000260 0.000001930 0.000000804 30 6 0.000000057 0.000001258 0.000000586 31 6 -0.000000042 0.000001775 0.000001167 32 1 0.000000030 -0.000001315 -0.000002175 33 1 -0.000000137 -0.000001325 0.000001376 34 1 -0.000000152 -0.000002419 0.000000514 35 1 0.000000262 0.000001906 -0.000002267 36 1 0.000000257 0.000001418 -0.000002988 37 1 0.000000268 0.000000660 -0.000003858 38 1 -0.000000003 0.000001479 0.000001551 39 1 0.000000152 0.000002768 0.000000005 40 1 0.000000069 -0.000001539 -0.000001559 41 1 0.000000196 0.000003280 -0.000000528 42 1 -0.000000367 -0.000002903 0.000002254 43 1 -0.000000072 -0.000003508 -0.000001031 44 1 -0.000000275 0.000000991 0.000004976 45 1 -0.000000068 -0.000002252 -0.000000758 46 1 0.000000062 0.000001777 0.000000198 47 1 -0.000000087 -0.000000918 0.000000108 48 1 0.000000030 0.000003135 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000094 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.77D-11 DEPred=-1.04D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.41896459D-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= 2.97915131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.757919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575334 2.611107 2 9 0 -3.549000 -0.892850 1.752691 3 9 0 -6.948419 -0.977001 -1.461292 4 8 0 -0.786724 0.285403 -1.240541 5 7 0 -2.176549 2.001759 0.771933 6 7 0 1.562160 -1.048768 0.241947 7 7 0 -1.970142 2.735657 -0.340523 8 7 0 -3.793213 3.475021 0.761649 9 7 0 8.674516 0.822614 -1.718233 10 6 0 -1.503631 -0.190105 -0.129152 11 6 0 -0.871361 -1.552378 0.278029 12 6 0 -1.367106 0.826938 1.029329 13 6 0 -2.977650 -0.400931 -0.488530 14 6 0 -0.777691 -2.496329 -0.923300 15 6 0 0.491056 -1.368116 0.895007 16 6 0 -3.933639 -0.747357 0.463668 17 6 0 -3.427269 -0.257150 -1.801610 18 6 0 2.658339 -0.942807 1.073577 19 6 0 -5.271762 -0.946246 0.173268 20 6 0 -4.761824 -0.448878 -2.146706 21 6 0 -3.273790 2.445886 1.406078 22 6 0 2.401165 -1.189209 2.394512 23 6 0 -5.660479 -0.789905 -1.148785 24 6 0 3.961471 -0.574992 0.488686 25 6 0 -2.962977 3.608054 -0.300721 26 6 0 5.147287 -0.667898 1.228106 27 6 0 4.015763 -0.122117 -0.835235 28 6 0 6.361355 -0.307404 0.665616 29 6 0 5.226167 0.239298 -1.407620 30 6 0 6.402969 0.149123 -0.656876 31 6 0 7.661367 0.522286 -1.245557 32 1 0 -1.530181 -1.985206 1.038827 33 1 0 -0.318841 1.128033 1.100276 34 1 0 -1.690830 0.404715 1.980771 35 1 0 -0.106678 -2.071790 -1.670553 36 1 0 -1.762979 -2.646183 -1.370740 37 1 0 -0.385905 -3.465435 -0.607115 38 1 0 -1.007161 1.226926 -1.351382 39 1 0 -2.700807 0.003024 -2.562538 40 1 0 -5.980657 -1.210164 0.947717 41 1 0 -5.109362 -0.338245 -3.166614 42 1 0 -3.641010 1.995466 2.317798 43 1 0 3.078626 -1.157097 3.234632 44 1 0 -3.084572 4.365035 -1.061783 45 1 0 5.127622 -1.037428 2.247900 46 1 0 3.095188 -0.057287 -1.403574 47 1 0 7.278729 -0.382183 1.238587 48 1 0 5.267604 0.592368 -2.431952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429334 0.000000 3 F 8.723045 4.678976 0.000000 4 O 4.542668 4.240034 6.293558 0.000000 5 N 4.969765 3.350264 6.052359 2.987899 0.000000 6 N 2.561670 5.332036 8.679638 3.081402 4.854332 7 N 5.886831 4.476650 6.310562 2.866052 1.348617 8 N 7.035524 4.485543 5.892138 4.818859 2.187284 9 N 9.349406 12.822030 15.728341 9.488511 11.195397 10 C 3.804293 2.866830 5.660346 1.405436 2.463542 11 C 2.836915 3.127196 6.347198 2.385509 3.818291 12 C 3.566939 2.870816 6.372476 2.404665 1.449709 13 C 4.982563 2.364634 4.128574 2.415933 2.829037 14 C 3.956137 4.172796 6.377748 2.799778 5.006338 15 C 1.746747 4.157349 7.813508 2.987877 4.299688 16 C 5.211777 1.353032 3.584286 3.724782 3.277199 17 C 6.212571 3.612754 3.610055 2.753478 3.645559 18 C 2.536693 6.244578 9.935619 4.328059 5.669003 19 C 6.519912 2.337806 2.341775 4.861212 4.316188 20 C 7.362232 4.107718 2.351574 4.142672 4.605185 21 C 5.809672 3.367943 5.782807 4.225846 1.342880 22 C 1.716806 5.992014 10.115679 5.054772 5.811240 23 C 7.466651 3.589917 1.338452 4.991813 4.860074 24 C 3.983416 7.622723 11.090073 5.125998 6.662969 25 C 7.005445 4.981773 6.184934 4.081586 2.085483 26 C 4.705203 8.714999 12.394939 6.497345 7.808568 27 C 4.970297 8.032250 11.015265 4.836758 6.740814 28 C 6.079881 9.986973 13.495265 7.421583 8.845301 29 C 6.288640 9.395365 12.235310 6.015389 7.915613 30 C 6.759824 10.292396 13.422920 7.214632 8.892799 31 C 8.194243 11.690356 14.688098 8.451412 10.151044 32 H 2.793707 2.403846 6.051807 3.302107 4.047829 33 H 3.273697 3.865687 7.412428 2.531474 2.079010 34 H 3.199789 2.277826 6.434220 3.347909 2.061010 35 H 4.393183 4.995806 6.931938 2.490729 5.181110 36 H 4.824818 4.002483 5.448225 3.092608 5.134730 37 H 3.899047 4.710844 7.070255 3.825006 5.915944 38 H 5.158976 4.537583 6.337816 0.973316 2.544858 39 H 6.411993 4.488120 4.496154 2.343315 3.922816 40 H 6.935420 2.581013 2.606578 5.831135 4.981826 41 H 8.316001 5.190557 2.588100 4.773248 5.439593 42 H 5.661374 2.944517 5.835755 4.871658 2.129410 43 H 2.453882 6.796425 11.073651 6.086781 6.607581 44 H 7.963919 5.981831 6.605018 4.685665 3.126034 45 H 4.432969 8.691945 12.632993 6.992753 8.047736 46 H 4.894652 7.403067 10.085794 3.900417 6.063309 47 H 6.784592 10.851949 14.493271 8.464235 9.762337 48 H 7.113973 9.871657 12.354607 6.178072 8.225976 6 7 8 9 10 6 N 0.000000 7 N 5.209443 0.000000 8 N 7.029564 2.255001 0.000000 9 N 7.611175 10.902594 12.985736 0.000000 10 C 3.205322 2.970251 4.412353 10.351109 0.000000 11 C 2.485347 4.469582 5.834882 10.037401 1.556068 12 C 3.566348 2.425563 3.601388 10.410729 1.547609 13 C 4.643615 3.297751 4.153443 11.780586 1.531774 14 C 2.987999 5.397708 6.898511 10.049454 2.544864 15 C 1.294501 4.942164 6.467513 8.865513 2.532862 16 C 5.508522 4.078410 4.235208 12.891511 2.562597 17 C 5.449513 3.635229 4.542391 12.150146 2.549901 18 C 1.380016 6.078948 7.825409 6.863330 4.397171 19 C 6.835035 4.972030 4.698925 14.184685 3.855128 20 C 6.786627 4.604025 4.979329 13.503167 3.841004 21 C 6.078998 2.198654 1.320684 12.456257 3.526874 22 C 2.314560 6.480225 7.924116 7.766404 4.755473 23 C 7.359868 5.167346 5.032498 14.436640 4.321897 24 C 2.458055 6.843392 8.752842 5.388561 5.513366 25 C 6.515929 1.322264 1.354851 12.049865 4.072485 26 C 3.737741 8.043792 9.864781 4.831551 6.804789 27 C 2.835344 6.651517 8.744687 4.834892 5.564790 28 C 4.874566 8.926723 10.836569 3.508617 7.905911 29 C 4.219614 7.691383 9.824707 3.511103 6.863604 30 C 5.067175 8.769220 10.818315 2.596150 7.931450 31 C 6.471569 9.923913 11.998122 1.157623 9.260186 32 H 3.327838 4.937886 5.917113 10.937142 2.141791 33 H 3.002225 2.717931 4.206457 9.429621 2.157013 34 H 3.964601 3.301471 3.915744 11.013521 2.200143 35 H 2.736650 5.324756 7.090364 9.246038 2.805020 36 H 4.026045 5.483472 6.792501 11.004299 2.764258 37 H 3.218096 6.405811 7.851955 10.085294 3.493644 38 H 3.784031 2.055587 4.157032 9.697057 1.936054 39 H 5.210018 3.597013 4.929334 11.436019 2.718804 40 H 7.577483 5.771767 5.174021 15.033747 4.716347 41 H 7.525446 5.224019 5.630675 13.908296 4.716929 42 H 6.375696 3.225888 2.152638 13.012967 3.915696 43 H 3.356720 7.309263 8.648372 7.730726 5.766038 44 H 7.252661 2.101676 2.149233 12.298610 4.911056 45 H 4.091027 8.444783 10.107049 5.636526 7.095200 46 H 2.457835 5.881172 8.038374 5.657043 4.773985 47 H 5.840958 9.887170 11.734283 3.484615 8.890302 48 H 4.855243 7.832799 10.030314 3.488474 7.194775 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519899 2.530891 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879074 3.857660 2.487735 0.000000 16 C 3.171760 3.063572 1.393057 3.865565 4.488800 17 C 3.540505 3.665207 1.395353 3.578493 4.884594 18 C 3.669231 4.397518 5.873515 4.266996 2.215827 19 C 4.443185 4.373027 2.449141 4.878718 5.823139 20 C 4.715162 4.820687 2.436211 4.643500 6.139200 21 C 4.798986 2.529501 3.432434 6.006830 5.383481 22 C 3.914182 4.486473 6.153451 4.777192 2.434962 23 C 5.054979 5.078526 2.790127 5.177292 6.507903 24 C 4.935172 5.536373 7.009754 5.305176 3.583004 25 C 5.598202 3.471375 4.013409 6.513568 6.174332 26 C 6.157035 6.686656 8.308593 6.563313 4.720355 27 C 5.212388 5.775169 7.007551 5.349939 4.119443 28 C 7.349311 7.819727 9.410516 7.634267 5.969769 29 C 6.575057 7.053743 8.279930 6.615477 5.505193 30 C 7.528947 7.979773 9.398240 7.657107 6.297703 31 C 8.912519 9.315644 10.705797 8.968478 7.718095 32 H 1.095536 2.816885 2.633992 2.162737 2.118227 33 H 2.857616 1.092954 3.454171 4.176291 2.632267 34 H 2.720491 1.090097 2.898693 4.205177 3.013708 35 H 2.156734 4.157002 3.525823 1.090357 2.726636 36 H 2.170214 4.240238 2.700904 1.092451 3.442054 37 H 2.163085 4.697358 4.015270 1.092078 2.724735 38 H 3.224585 2.440765 2.697640 3.754802 3.745018 39 H 3.719538 3.919069 2.131040 3.554186 4.901288 40 H 5.164348 5.043937 3.425743 5.676775 6.473855 41 H 5.594670 5.741784 3.423487 5.334151 6.994433 42 H 4.941539 2.862910 3.749432 6.235346 5.514707 43 H 4.949763 5.344557 7.149279 5.826931 3.494838 44 H 6.458263 4.454275 4.801508 7.240110 7.034427 45 H 6.335091 6.866023 8.578381 6.859857 4.841221 46 H 4.560329 5.158773 6.150996 4.602041 3.712580 47 H 8.289512 8.732481 10.400798 8.605189 6.867505 48 H 7.044915 7.486980 8.529230 6.954256 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623018 6.765460 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754820 1.391721 8.103889 2.426868 0.000000 21 C 3.394162 4.197526 6.839880 4.125321 4.818317 22 C 6.637253 7.242018 1.368109 7.991668 8.513470 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897031 7.742090 1.474970 9.246075 9.113565 25 C 4.527260 4.172295 7.361944 5.128041 4.806476 26 C 9.113391 9.103346 2.508848 10.476008 10.470330 27 C 8.079051 7.506720 2.481873 9.378400 8.881034 28 C 10.306369 10.094895 3.779219 11.661043 11.474071 29 C 9.400918 8.676615 3.761310 10.682286 10.038915 30 C 10.435745 9.905002 4.267204 11.755352 11.279619 31 C 11.788876 11.129895 5.705714 13.093336 12.493635 32 H 2.763999 3.827950 4.316423 3.978449 4.790767 33 H 4.121786 4.472359 3.626665 5.449165 5.724477 34 H 2.942629 4.214226 4.642638 4.232640 5.214950 35 H 4.577625 3.786346 4.055881 5.598626 4.952873 36 H 3.417947 2.943296 5.331437 4.193484 3.797809 37 H 4.595753 4.579280 4.296021 5.552198 5.533410 38 H 3.969443 2.874389 4.901434 5.023351 4.187882 39 H 3.352741 1.083720 6.544950 3.872409 2.150564 40 H 2.153782 3.871282 8.644048 1.082569 3.411827 41 H 3.837792 2.167775 8.870282 3.398654 1.083160 42 H 3.323629 4.699947 7.061398 3.988989 5.211799 43 H 7.551025 8.276491 2.211950 8.896369 9.535881 44 H 5.402265 4.693547 8.106415 5.875275 5.211909 45 H 9.239810 9.497028 2.735937 10.604697 10.837901 46 H 7.305286 6.537647 2.666694 8.560521 7.901786 47 H 11.245046 11.129997 4.657203 12.608247 12.507581 48 H 9.738704 8.758986 4.631820 10.965069 10.087368 21 22 23 24 25 21 C 0.000000 22 C 6.811464 0.000000 23 C 4.763817 8.815016 0.000000 24 C 7.894068 2.538501 9.762654 0.000000 25 C 2.088158 7.684532 5.228554 8.128285 0.000000 26 C 8.980082 3.028771 11.066721 1.400548 9.295023 27 C 8.047093 3.765219 9.704325 1.400289 7.931122 28 C 10.048130 4.410189 12.167554 2.421230 10.159123 29 C 9.221454 4.947472 10.938251 2.420434 8.923891 30 C 10.157291 5.207354 12.109935 2.792413 9.990595 31 C 11.415299 6.621861 13.386665 4.230940 11.103664 32 H 4.775942 4.234026 4.824288 5.696455 5.927213 33 H 3.249919 3.800407 6.104904 4.647086 3.886482 34 H 2.646208 4.410918 5.194166 5.927448 4.133394 35 H 6.317092 4.857260 5.723651 4.842784 6.503500 36 H 5.993533 5.799998 4.322678 6.365266 6.457586 37 H 6.880156 4.686014 5.939108 5.334333 7.534548 38 H 3.771877 5.611249 5.075630 5.596433 3.255591 39 H 4.695295 7.212758 3.374477 7.350511 4.263894 40 H 4.572081 8.505798 2.162048 9.972966 5.820672 41 H 5.659525 9.383938 2.139944 9.782499 5.328564 42 H 1.081186 6.830514 4.884030 8.231077 3.149097 43 H 7.528498 1.079716 9.783718 2.942530 8.467960 44 H 3.131976 8.537500 5.763356 8.743828 1.080287 45 H 9.133776 2.734612 11.312907 2.160692 9.671285 46 H 7.397561 4.023478 8.789957 2.144554 7.166057 47 H 10.926193 5.077212 13.163924 3.406425 11.098829 48 H 9.545754 5.889418 11.089644 3.405707 9.021030 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143347 8.076549 7.522085 8.388423 33 H 5.755022 4.908959 6.846491 6.150326 7.016308 34 H 6.962532 6.385346 8.189898 7.704116 8.516577 35 H 6.162572 4.636109 7.099733 5.818033 6.952374 36 H 7.643257 6.328628 8.696058 7.561450 8.660603 37 H 6.466101 5.532133 7.557679 6.772090 7.691314 38 H 6.936956 5.226480 7.792142 6.311335 7.520241 39 H 8.741378 6.936248 9.624974 8.014148 9.302237 40 H 11.144677 10.212305 12.378200 11.543027 12.560915 41 H 11.163382 9.420720 12.093978 10.500038 11.792798 42 H 9.247438 8.547044 10.396165 9.776999 10.636691 43 H 2.923153 4.302701 4.254190 5.302109 5.282169 44 H 9.916527 8.402417 10.679004 9.284918 10.389961 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151069 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339879 3.341164 0.000000 34 H 9.893765 2.573867 1.783483 0.000000 35 H 8.200755 3.061796 4.238086 4.687727 0.000000 36 H 9.943498 2.509402 4.736682 4.532749 1.778523 37 H 9.003783 2.491901 4.900982 4.835085 1.775137 38 H 8.697763 4.037876 2.548370 3.499526 3.434278 39 H 10.458427 4.277061 4.511718 4.671516 3.439475 40 H 13.925396 4.518377 6.127528 4.698687 6.488556 41 H 12.943048 5.762704 6.580685 6.223659 5.501838 42 H 11.942005 4.683708 3.643022 2.539150 6.703807 43 H 6.625250 5.171888 4.617367 5.172923 5.919769 44 H 11.413837 6.866896 4.775138 5.184958 7.118368 45 H 4.588770 6.832751 5.972456 6.974412 6.619825 46 H 4.605525 5.574606 4.396572 5.879898 3.792288 47 H 2.671226 8.955808 7.747449 9.034547 8.115548 48 H 2.672553 8.056059 6.631135 8.241793 6.046518 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946215 4.791465 0.000000 39 H 3.052573 4.605720 2.415216 0.000000 40 H 5.022569 6.229366 5.996743 4.954910 0.000000 41 H 4.444101 6.216221 4.751093 2.506494 4.295011 42 H 6.219102 6.998019 4.581561 5.354577 4.198468 43 H 6.846018 5.664840 6.588531 8.267702 9.343629 44 H 7.141376 8.294925 3.774550 4.628896 6.596078 45 H 7.947517 6.666732 7.464429 9.247008 11.185445 46 H 5.505020 4.936377 4.298976 5.911039 9.446092 47 H 9.679193 8.465204 8.829108 10.685882 13.288397 48 H 7.813033 7.194300 6.398670 7.991242 11.882536 41 42 43 44 45 41 H 0.000000 42 H 6.138489 0.000000 43 H 10.425432 7.478820 0.000000 44 H 5.536329 4.164859 9.324062 0.000000 45 H 11.601796 9.278591 2.277355 10.372113 0.000000 46 H 8.396540 7.964846 4.766846 7.606785 4.292404 47 H 13.148101 11.227583 4.714399 11.628662 2.464817 48 H 10.444482 10.192754 6.321585 9.266565 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489780 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620367 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5967587039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000002 -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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2418 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000003005 -0.000001496 2 9 -0.000000139 -0.000002183 -0.000001066 3 9 0.000000255 0.000001139 -0.000001355 4 8 -0.000000009 0.000001240 0.000000639 5 7 -0.000000160 -0.000000682 0.000002403 6 7 0.000000116 -0.000000456 -0.000001163 7 7 -0.000000339 0.000000378 0.000003238 8 7 -0.000000141 -0.000001211 0.000004337 9 7 0.000000245 0.000002447 0.000001455 10 6 0.000000083 -0.000000046 -0.000000584 11 6 0.000000079 -0.000000524 -0.000001784 12 6 -0.000000117 -0.000001270 0.000001127 13 6 0.000000103 0.000000286 -0.000000351 14 6 0.000000246 0.000001084 -0.000002787 15 6 -0.000000379 -0.000000812 -0.000001467 16 6 0.000000064 -0.000000970 -0.000001208 17 6 0.000000165 0.000001817 -0.000000046 18 6 0.000000385 -0.000001016 -0.000000595 19 6 0.000000253 -0.000000515 -0.000001069 20 6 0.000000281 0.000002071 -0.000000662 21 6 -0.000000522 -0.000001794 0.000002850 22 6 -0.000000240 -0.000002383 -0.000001265 23 6 -0.000000223 0.000000913 -0.000001216 24 6 -0.000000016 -0.000000342 -0.000000363 25 6 -0.000000161 -0.000000042 0.000003625 26 6 -0.000000353 -0.000001091 -0.000000302 27 6 0.000000110 0.000001146 0.000000400 28 6 0.000000257 -0.000000278 -0.000000028 29 6 -0.000000046 0.000002023 0.000000567 30 6 0.000000020 0.000001065 0.000000749 31 6 -0.000000158 0.000002137 0.000001205 32 1 0.000000139 -0.000001326 -0.000002338 33 1 -0.000000215 -0.000001270 0.000001427 34 1 -0.000000135 -0.000002412 0.000000471 35 1 0.000000166 0.000001841 -0.000002218 36 1 0.000000226 0.000001442 -0.000003025 37 1 0.000000268 0.000000608 -0.000003857 38 1 -0.000000042 0.000001437 0.000001362 39 1 0.000000095 0.000002649 -0.000000089 40 1 -0.000000041 -0.000001521 -0.000001648 41 1 0.000000169 0.000003211 -0.000000549 42 1 -0.000000149 -0.000003031 0.000002176 43 1 -0.000000155 -0.000003530 -0.000001048 44 1 -0.000000226 0.000000980 0.000004919 45 1 -0.000000066 -0.000002204 -0.000000829 46 1 0.000000039 0.000001825 0.000000274 47 1 -0.000000056 -0.000000929 0.000000030 48 1 0.000000137 0.000003104 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004919 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000835 RMS 0.000000119 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.36D-11 DEPred=-4.76D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05318 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.69063157D-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= 2.97915138D-03 Quartic linear search produced a step of -0.39760. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 -0.00000 0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 -0.00000 1.87115 A10 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 0.00000 1.94706 A17 1.85798 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 -0.00000 0.00000 -0.00000 0.00000 1.90053 A23 1.87868 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 0.00000 -0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 -0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 0.00000 2.11513 A38 2.17937 0.00000 -0.00000 0.00000 0.00000 2.17937 A39 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0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 -0.00000 0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 -0.00000 2.00307 A67 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A76 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-0.00000 -0.00000 -0.00000 3.14050 D101 -3.13219 -0.00000 -0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 -0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 -0.00000 0.00000 -0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 -0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.010786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575307 2.611107 2 9 0 -3.549008 -0.892833 1.752689 3 9 0 -6.948412 -0.977022 -1.461307 4 8 0 -0.786727 0.285417 -1.240540 5 7 0 -2.176562 2.001763 0.771943 6 7 0 1.562164 -1.048763 0.241945 7 7 0 -1.970171 2.735661 -0.340515 8 7 0 -3.793231 3.475020 0.761681 9 7 0 8.674532 0.822572 -1.718237 10 6 0 -1.503633 -0.190096 -0.129152 11 6 0 -0.871359 -1.552368 0.278025 12 6 0 -1.367110 0.826945 1.029331 13 6 0 -2.977650 -0.400928 -0.488533 14 6 0 -0.777686 -2.496317 -0.923305 15 6 0 0.491058 -1.368103 0.895005 16 6 0 -3.933642 -0.747351 0.463664 17 6 0 -3.427265 -0.257160 -1.801616 18 6 0 2.658341 -0.942797 1.073576 19 6 0 -5.271762 -0.946247 0.173259 20 6 0 -4.761817 -0.448896 -2.146716 21 6 0 -3.273797 2.445885 1.406102 22 6 0 2.401164 -1.189186 2.394512 23 6 0 -5.660475 -0.789918 -1.148797 24 6 0 3.961476 -0.574991 0.488685 25 6 0 -2.963008 3.608054 -0.300701 26 6 0 5.147291 -0.667903 1.228105 27 6 0 4.015771 -0.122119 -0.835237 28 6 0 6.361362 -0.307419 0.665615 29 6 0 5.226178 0.239287 -1.407623 30 6 0 6.402979 0.149106 -0.656879 31 6 0 7.661380 0.522257 -1.245561 32 1 0 -1.530178 -1.985199 1.038822 33 1 0 -0.318848 1.128046 1.100275 34 1 0 -1.690828 0.404718 1.980773 35 1 0 -0.106674 -2.071775 -1.670557 36 1 0 -1.762973 -2.646173 -1.370745 37 1 0 -0.385897 -3.465422 -0.607121 38 1 0 -1.007174 1.226937 -1.351384 39 1 0 -2.700800 0.003010 -2.562543 40 1 0 -5.980660 -1.210161 0.947707 41 1 0 -5.109351 -0.338274 -3.166627 42 1 0 -3.641004 1.995463 2.317827 43 1 0 3.078623 -1.157068 3.234634 44 1 0 -3.084615 4.365035 -1.061761 45 1 0 5.127623 -1.037430 2.247900 46 1 0 3.095196 -0.057284 -1.403577 47 1 0 7.278736 -0.382203 1.238586 48 1 0 5.267618 0.592354 -2.431956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429338 0.000000 3 F 8.723042 4.678976 0.000000 4 O 4.542663 4.240034 6.293557 0.000000 5 N 4.969752 3.350246 6.052365 2.987905 0.000000 6 N 2.561670 5.332048 8.679638 3.081409 4.854346 7 N 5.886824 4.476628 6.310553 2.866058 1.348617 8 N 7.035506 4.485518 5.892158 4.818872 2.187283 9 N 9.349406 12.822046 15.728349 9.488527 11.195434 10 C 3.804288 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127207 6.347195 2.385509 3.818292 12 C 3.566927 2.870811 6.372481 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829039 14 C 3.956142 4.172808 6.377740 2.799779 5.006340 15 C 1.746747 4.157359 7.813505 2.987877 4.299690 16 C 5.211776 1.353032 3.584286 3.724781 3.277193 17 C 6.212563 3.612753 3.610055 2.753477 3.645572 18 C 2.536693 6.244587 9.935619 4.328063 5.669013 19 C 6.519912 2.337805 2.341775 4.861211 4.316184 20 C 7.362225 4.107718 2.351574 4.142670 4.605198 21 C 5.809652 3.367923 5.782831 4.225856 1.342880 22 C 1.716806 5.992020 10.115678 5.054770 5.811235 23 C 7.466648 3.589917 1.338452 4.991812 4.860079 24 C 3.983416 7.622735 11.090075 5.126006 6.662987 25 C 7.005433 4.981746 6.184932 4.081596 2.085482 26 C 4.705203 8.715010 12.394940 6.497353 7.808587 27 C 4.970297 8.032263 11.015269 4.836770 6.740838 28 C 6.079881 9.986985 13.495268 7.421593 8.845325 29 C 6.288640 9.395379 12.235316 6.015402 7.915642 30 C 6.759824 10.292409 13.422925 7.214645 8.892828 31 C 8.194243 11.690371 14.688105 8.451427 10.151077 32 H 2.793709 2.403860 6.051804 3.302107 4.047827 33 H 3.273688 3.865686 7.412431 2.531472 2.079010 34 H 3.199771 2.277826 6.434230 3.347909 2.061010 35 H 4.393187 4.995816 6.931930 2.490731 5.181115 36 H 4.824822 4.002494 5.448216 3.092609 5.134732 37 H 3.899056 4.710859 7.070246 3.825006 5.915945 38 H 5.158973 4.537578 6.337810 0.973316 2.544866 39 H 6.411984 4.488120 4.496153 2.343314 3.922835 40 H 6.935423 2.581013 2.606578 5.831134 4.981818 41 H 8.315993 5.190557 2.588100 4.773247 5.439610 42 H 5.661347 2.944503 5.835792 4.871666 2.129410 43 H 2.453881 6.796430 11.073649 6.086778 6.607573 44 H 7.963910 5.981803 6.605009 4.685674 3.126034 45 H 4.432968 8.691954 12.632993 6.992759 8.047749 46 H 4.894652 7.403080 10.085798 3.900429 6.063332 47 H 6.784592 10.851961 14.493273 8.464246 9.762361 48 H 7.113974 9.871672 12.354615 6.178088 8.226009 6 7 8 9 10 6 N 0.000000 7 N 5.209464 0.000000 8 N 7.029579 2.255001 0.000000 9 N 7.611176 10.902649 12.985784 0.000000 10 C 3.205329 2.970250 4.412359 10.351123 0.000000 11 C 2.485347 4.469583 5.834885 10.037402 1.556069 12 C 3.566357 2.425563 3.601388 10.410751 1.547609 13 C 4.643619 3.297744 4.153454 11.780598 1.531774 14 C 2.987995 5.397709 6.898518 10.049446 2.544864 15 C 1.294501 4.942169 6.467514 8.865514 2.532862 16 C 5.508528 4.078394 4.235203 12.891524 2.562597 17 C 5.449511 3.635233 4.542421 12.150155 2.549900 18 C 1.380016 6.078967 7.825418 6.863330 4.397175 19 C 6.835040 4.972013 4.698925 14.184696 3.855128 20 C 6.786625 4.604026 4.979362 13.503174 3.841003 21 C 6.079008 2.198654 1.320684 12.456292 3.526880 22 C 2.314560 6.480229 7.924107 7.766404 4.755471 23 C 7.359869 5.167337 5.032516 14.436649 4.321898 24 C 2.458056 6.843422 8.752861 5.388561 5.513373 25 C 6.515949 1.322263 1.354851 12.049925 4.072487 26 C 3.737741 8.043823 9.864800 4.831550 6.804796 27 C 2.835345 6.651554 8.744717 4.834892 5.564800 28 C 4.874566 8.926762 10.836596 3.508616 7.905920 29 C 4.219615 7.691427 9.824743 3.511104 6.863615 30 C 5.067175 8.769265 10.818350 2.596150 7.931461 31 C 6.471570 9.923963 11.998164 1.157623 9.260198 32 H 3.327837 4.937883 5.917111 10.937142 2.141790 33 H 3.002238 2.717935 4.206455 9.429645 2.157013 34 H 3.964604 3.301471 3.915742 11.013536 2.200143 35 H 2.736647 5.324761 7.090375 9.246032 2.805021 36 H 4.026042 5.483470 6.792510 11.004292 2.764259 37 H 3.218089 6.405813 7.851960 10.085279 3.493644 38 H 3.784046 2.055595 4.157046 9.697089 1.936054 39 H 5.210013 3.597028 4.929373 11.436027 2.718803 40 H 7.577489 5.771746 5.174010 15.033760 4.716347 41 H 7.525441 5.224025 5.630718 13.908301 4.716928 42 H 6.375700 3.225888 2.152638 13.012990 3.915703 43 H 3.356719 7.309265 8.648358 7.730725 5.766035 44 H 7.252683 2.101676 2.149233 12.298681 4.911057 45 H 4.091025 8.444809 10.107061 5.636525 7.095204 46 H 2.457836 5.881207 8.038404 5.657044 4.773995 47 H 5.840958 9.887210 11.734310 3.484613 8.890310 48 H 4.855245 7.832847 10.030357 3.488475 7.194788 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899267 3.069124 0.000000 15 C 1.506916 2.879074 3.857659 2.487736 0.000000 16 C 3.171764 3.063572 1.393056 3.865568 4.488803 17 C 3.540498 3.665212 1.395353 3.578480 4.884589 18 C 3.669232 4.397523 5.873517 4.266994 2.215827 19 C 4.443187 4.373028 2.449141 4.878718 5.823141 20 C 4.715155 4.820693 2.436212 4.643487 6.139194 21 C 4.798989 2.529501 3.432447 6.006835 5.383480 22 C 3.914182 4.486468 6.153449 4.777194 2.434962 23 C 5.054977 5.078530 2.790128 5.177285 6.507902 24 C 4.935173 5.536384 7.009759 5.305173 3.583005 25 C 5.598203 3.471375 4.013407 6.513572 6.174336 26 C 6.157035 6.686667 8.308597 6.563308 4.720354 27 C 5.212390 5.775185 7.007559 5.349935 4.119444 28 C 7.349311 7.819742 9.410523 7.634261 5.969769 29 C 6.575058 7.053761 8.279940 6.615472 5.505194 30 C 7.528947 7.979791 9.398249 7.657101 6.297704 31 C 8.912520 9.315664 10.705808 8.968471 7.718095 32 H 1.095536 2.816884 2.633990 2.162736 2.118227 33 H 2.857618 1.092954 3.454171 4.176292 2.632269 34 H 2.720489 1.090097 2.898698 4.205175 3.013704 35 H 2.156734 4.157003 3.525821 1.090357 2.726636 36 H 2.170214 4.240239 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724735 38 H 3.224586 2.440769 2.697635 3.754802 3.745022 39 H 3.719527 3.919076 2.131040 3.554167 4.901280 40 H 5.164353 5.043938 3.425743 5.676779 6.473860 41 H 5.594661 5.741791 3.423487 5.334133 6.994425 42 H 4.941541 2.862909 3.749451 6.235352 5.514701 43 H 4.949763 5.344550 7.149277 5.826934 3.494838 44 H 6.458265 4.454275 4.801504 7.240114 7.034432 45 H 6.335089 6.866030 8.578383 6.859852 4.841220 46 H 4.560331 5.158787 6.151005 4.602038 3.712581 47 H 8.289512 8.732496 10.400805 8.605183 6.867504 48 H 7.044918 7.487000 8.529241 6.954251 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623023 6.765458 0.000000 19 C 1.383641 2.788753 7.981048 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394164 4.197555 6.839883 4.125328 4.818349 22 C 6.637255 7.242012 1.368108 7.991669 8.513465 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897038 7.742091 1.474970 9.246081 9.113565 25 C 4.527244 4.172309 7.361960 5.128025 4.806489 26 C 9.113398 9.103347 2.508848 10.476013 10.470330 27 C 8.079061 7.506724 2.481873 9.378408 8.881037 28 C 10.306378 10.094898 3.779219 11.661050 11.474072 29 C 9.400929 8.676622 3.761310 10.682295 10.038920 30 C 10.435755 9.905007 4.267204 11.755361 11.279623 31 C 11.788888 11.129902 5.705714 13.093346 12.493640 32 H 2.764003 3.827943 4.316423 3.978451 4.790760 33 H 4.121786 4.472362 3.626673 5.449166 5.724480 34 H 2.942635 4.214234 4.642637 4.232647 5.214960 35 H 4.577628 3.786334 4.055880 5.598626 4.952860 36 H 3.417950 2.943280 5.331436 4.193483 3.797792 37 H 4.595757 4.579266 4.296018 5.552199 5.533395 38 H 3.969437 2.874385 4.901447 5.023344 4.187877 39 H 3.352740 1.083720 6.544945 3.872409 2.150563 40 H 2.153782 3.871281 8.644054 1.082569 3.411826 41 H 3.837792 2.167775 8.870277 3.398654 1.083160 42 H 3.323641 4.699979 7.061394 3.989010 5.211838 43 H 7.551026 8.276486 2.211950 8.896369 9.535876 44 H 5.402246 4.693558 8.106435 5.875254 5.211916 45 H 9.239814 9.497026 2.735936 10.604700 10.837899 46 H 7.305295 6.537651 2.666694 8.560529 7.901790 47 H 11.245054 11.130000 4.657203 12.608254 12.507583 48 H 9.738717 8.758995 4.631820 10.965080 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763839 8.815015 0.000000 24 C 7.894081 2.538501 9.762657 0.000000 25 C 2.088158 7.684532 5.228552 8.128313 0.000000 26 C 8.980094 3.028771 11.066724 1.400548 9.295053 27 C 8.047115 3.765218 9.704330 1.400289 7.931160 28 C 10.048149 4.410189 12.167558 2.421230 10.159162 29 C 9.221481 4.947471 10.938258 2.420434 8.923937 30 C 10.157317 5.207354 12.109941 2.792413 9.990641 31 C 11.415330 6.621860 13.386672 4.230940 11.103717 32 H 4.775941 4.234026 4.824286 5.696455 5.927209 33 H 3.249916 3.800405 6.104907 4.647101 3.886484 34 H 2.646206 4.410907 5.194176 5.927452 4.133393 35 H 6.317101 4.857263 5.723644 4.842781 6.503508 36 H 5.993541 5.800000 4.322670 6.365264 6.457588 37 H 6.880159 4.686018 5.939100 5.334326 7.534552 38 H 3.771889 5.611253 5.075624 5.596452 3.255602 39 H 4.695329 7.212750 3.374477 7.350510 4.263922 40 H 4.572080 8.505802 2.162048 9.972974 5.820648 41 H 5.659563 9.383931 2.139944 9.782496 5.328586 42 H 1.081186 6.830495 4.884065 8.231080 3.149098 43 H 7.528482 1.079716 9.783716 2.942529 8.467957 44 H 3.131976 8.537504 5.763347 8.743863 1.080287 45 H 9.133782 2.734612 11.312908 2.160692 9.671309 46 H 7.397583 4.023476 8.789963 2.144554 7.166093 47 H 10.926211 5.077213 13.163928 3.406425 11.098868 48 H 9.545787 5.889417 11.089653 3.405707 9.021082 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755037 4.908976 6.846510 6.150346 7.016329 34 H 6.962535 6.385354 8.189905 7.704127 8.516587 35 H 6.162568 4.636105 7.099728 5.818028 6.952369 36 H 7.643253 6.328625 8.696053 7.561446 8.660598 37 H 6.466092 5.532124 7.557668 6.772079 7.691302 38 H 6.936975 5.226504 7.792166 6.311362 7.520268 39 H 8.741377 6.936251 9.624975 8.014153 9.302241 40 H 11.144684 10.212315 12.378208 11.543037 12.560924 41 H 11.163379 9.420720 12.093977 10.500040 11.792800 42 H 9.247440 8.547057 10.396172 9.777016 10.636705 43 H 2.923154 4.302699 4.254191 5.302108 5.282168 44 H 9.916564 8.402462 10.679051 9.284972 10.390016 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341167 0.000000 34 H 9.893778 2.573865 1.783483 0.000000 35 H 8.200749 3.061796 4.238087 4.687726 0.000000 36 H 9.943492 2.509401 4.736683 4.532749 1.778523 37 H 9.003769 2.491901 4.900985 4.835083 1.775137 38 H 8.697793 4.037876 2.548373 3.499529 3.434279 39 H 10.458433 4.277051 4.511722 4.671524 3.439457 40 H 13.925407 4.518382 6.127529 4.698694 6.488559 41 H 12.943051 5.762695 6.580689 6.223670 5.501821 42 H 11.942024 4.683707 3.643016 2.539146 6.703814 43 H 6.625250 5.171889 4.617363 5.172910 5.919772 44 H 11.413901 6.866892 4.775140 5.184956 7.118378 45 H 4.588770 6.832748 5.972469 6.974412 6.619822 46 H 4.605526 5.574608 4.396587 5.879906 3.792285 47 H 2.671226 8.955806 7.747468 9.034553 8.115543 48 H 2.672553 8.056060 6.631155 8.241805 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791466 0.000000 39 H 3.052552 4.605700 2.415217 0.000000 40 H 5.022573 6.229371 5.996735 4.954909 0.000000 41 H 4.444079 6.216200 4.751089 2.506494 4.295010 42 H 6.219111 6.998022 4.581572 5.354611 4.198482 43 H 6.846020 5.664846 6.588534 8.267694 9.343632 44 H 7.141376 8.294928 3.774560 4.628923 6.596048 45 H 7.947513 6.666723 7.464445 9.247004 11.185450 46 H 5.505018 4.936370 4.298999 5.911042 9.446101 47 H 9.679187 8.465192 8.829132 10.685883 13.288405 48 H 7.813029 7.194289 6.398699 7.991249 11.882548 41 42 43 44 45 41 H 0.000000 42 H 6.138534 0.000000 43 H 10.425425 7.478794 0.000000 44 H 5.536346 4.164859 9.324062 0.000000 45 H 11.601792 9.278586 2.277358 10.372143 0.000000 46 H 8.396541 7.964861 4.766843 7.606827 4.292403 47 H 13.148100 11.227589 4.714401 11.628710 2.464817 48 H 10.444487 10.192777 6.321583 9.266627 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959493823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1344 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000008 -0.000002986 -0.000001608 2 9 -0.000000019 -0.000002320 -0.000001128 3 9 0.000000162 0.000001205 -0.000001347 4 8 0.000000104 0.000001367 0.000000493 5 7 -0.000000095 -0.000001092 0.000002263 6 7 0.000000051 -0.000000106 -0.000001013 7 7 -0.000000287 0.000000214 0.000003137 8 7 -0.000000431 -0.000001315 0.000003779 9 7 0.000000017 0.000002648 0.000001529 10 6 -0.000000002 0.000000027 -0.000000246 11 6 0.000000090 -0.000000386 -0.000001695 12 6 -0.000000166 -0.000001314 0.000001026 13 6 0.000000072 0.000000354 -0.000000437 14 6 0.000000247 0.000001019 -0.000002768 15 6 0.000000001 -0.000001056 -0.000001450 16 6 -0.000000062 -0.000000800 -0.000000935 17 6 0.000000113 0.000001761 -0.000000337 18 6 0.000000054 -0.000001098 -0.000000812 19 6 0.000000126 -0.000000588 -0.000001213 20 6 0.000000115 0.000002126 -0.000000640 21 6 -0.000000278 -0.000001801 0.000002862 22 6 -0.000000080 -0.000002587 -0.000001156 23 6 0.000000057 0.000000856 -0.000001145 24 6 -0.000000005 -0.000000310 -0.000000330 25 6 -0.000000068 0.000000278 0.000004114 26 6 -0.000000131 -0.000001108 -0.000000361 27 6 0.000000022 0.000001184 0.000000297 28 6 0.000000009 -0.000000355 0.000000254 29 6 -0.000000099 0.000001978 0.000000573 30 6 -0.000000074 0.000001161 0.000000709 31 6 0.000000258 0.000001937 0.000001044 32 1 0.000000075 -0.000001342 -0.000002229 33 1 -0.000000159 -0.000001300 0.000001398 34 1 -0.000000133 -0.000002432 0.000000494 35 1 0.000000218 0.000001878 -0.000002256 36 1 0.000000241 0.000001431 -0.000003005 37 1 0.000000264 0.000000646 -0.000003856 38 1 -0.000000032 0.000001447 0.000001450 39 1 0.000000117 0.000002727 -0.000000035 40 1 0.000000011 -0.000001529 -0.000001604 41 1 0.000000184 0.000003268 -0.000000535 42 1 -0.000000265 -0.000002976 0.000002227 43 1 -0.000000117 -0.000003518 -0.000001030 44 1 -0.000000246 0.000000976 0.000004955 45 1 -0.000000048 -0.000002216 -0.000000807 46 1 0.000000083 0.000001795 0.000000226 47 1 -0.000000018 -0.000000901 0.000000077 48 1 0.000000111 0.000003152 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000051 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.68D-11 DEPred=-3.01D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.16326737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 -0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 0.00000 0.00000 2.11376 A29 2.03502 -0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 -0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 -0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 -0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 -0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92190 0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 -0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 -0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87869 0.00000 0.00000 0.00001 0.00001 -2.87868 D6 -0.79971 0.00000 0.00000 0.00001 0.00001 -0.79970 D7 1.32432 -0.00000 0.00000 0.00001 0.00001 1.32432 D8 3.02913 0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02244 -0.00000 0.00000 -0.00001 -0.00001 -1.02245 D11 1.05204 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0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.372913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575332 2.611108 2 9 0 -3.549003 -0.892845 1.752691 3 9 0 -6.948418 -0.976995 -1.461295 4 8 0 -0.786723 0.285401 -1.240541 5 7 0 -2.176548 2.001758 0.771934 6 7 0 1.562160 -1.048771 0.241947 7 7 0 -1.970141 2.735657 -0.340521 8 7 0 -3.793212 3.475020 0.761652 9 7 0 8.674514 0.822619 -1.718234 10 6 0 -1.503631 -0.190106 -0.129151 11 6 0 -0.871362 -1.552379 0.278029 12 6 0 -1.367105 0.826937 1.029329 13 6 0 -2.977649 -0.400932 -0.488530 14 6 0 -0.777692 -2.496331 -0.923299 15 6 0 0.491056 -1.368117 0.895007 16 6 0 -3.933640 -0.747354 0.463668 17 6 0 -3.427267 -0.257154 -1.801611 18 6 0 2.658339 -0.942808 1.073577 19 6 0 -5.271763 -0.946240 0.173266 20 6 0 -4.761822 -0.448879 -2.146708 21 6 0 -3.273789 2.445884 1.406079 22 6 0 2.401165 -1.189208 2.394512 23 6 0 -5.660479 -0.789901 -1.148788 24 6 0 3.961470 -0.574993 0.488686 25 6 0 -2.962976 3.608054 -0.300718 26 6 0 5.147287 -0.667899 1.228105 27 6 0 4.015762 -0.122118 -0.835235 28 6 0 6.361355 -0.307403 0.665615 29 6 0 5.226166 0.239299 -1.407620 30 6 0 6.402968 0.149125 -0.656877 31 6 0 7.661365 0.522291 -1.245558 32 1 0 -1.530181 -1.985207 1.038828 33 1 0 -0.318841 1.128032 1.100276 34 1 0 -1.690829 0.404714 1.980772 35 1 0 -0.106679 -2.071794 -1.670552 36 1 0 -1.762980 -2.646185 -1.370739 37 1 0 -0.385907 -3.465437 -0.607114 38 1 0 -1.007161 1.226923 -1.351384 39 1 0 -2.700803 0.003017 -2.562539 40 1 0 -5.980660 -1.210155 0.947715 41 1 0 -5.109359 -0.338248 -3.166617 42 1 0 -3.641009 1.995463 2.317799 43 1 0 3.078625 -1.157094 3.234633 44 1 0 -3.084571 4.365036 -1.061780 45 1 0 5.127623 -1.037428 2.247899 46 1 0 3.095186 -0.057288 -1.403574 47 1 0 7.278729 -0.382181 1.238586 48 1 0 5.267602 0.592370 -2.431952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429337 0.000000 3 F 8.723047 4.678975 0.000000 4 O 4.542666 4.240034 6.293558 0.000000 5 N 4.969763 3.350260 6.052357 2.987901 0.000000 6 N 2.561670 5.332039 8.679639 3.081401 4.854333 7 N 5.886829 4.476646 6.310559 2.866055 1.348617 8 N 7.035521 4.485536 5.892135 4.818861 2.187284 9 N 9.349406 12.822032 15.728339 9.488508 11.195394 10 C 3.804292 2.866831 5.660346 1.405436 2.463542 11 C 2.836916 3.127199 6.347199 2.385509 3.818291 12 C 3.566937 2.870815 6.372475 2.404665 1.449709 13 C 4.982562 2.364634 4.128575 2.415933 2.829037 14 C 3.956138 4.172799 6.377749 2.799778 5.006338 15 C 1.746747 4.157353 7.813509 2.987876 4.299688 16 C 5.211778 1.353032 3.584286 3.724782 3.277197 17 C 6.212569 3.612753 3.610055 2.753478 3.645561 18 C 2.536693 6.244581 9.935619 4.328058 5.669003 19 C 6.519914 2.337805 2.341775 4.861211 4.316185 20 C 7.362231 4.107718 2.351574 4.142671 4.605186 21 C 5.809669 3.367936 5.782805 4.225848 1.342880 22 C 1.716806 5.992016 10.115680 5.054770 5.811237 23 C 7.466652 3.589917 1.338452 4.991813 4.860073 24 C 3.983416 7.622726 11.090072 5.125996 6.662968 25 C 7.005442 4.981767 6.184931 4.081589 2.085482 26 C 4.705204 8.715002 12.394939 6.497343 7.808567 27 C 4.970297 8.032251 11.015263 4.836756 6.740812 28 C 6.079881 9.986975 13.495265 7.421581 8.845299 29 C 6.288640 9.395366 12.235308 6.015386 7.915610 30 C 6.759824 10.292397 13.422919 7.214630 8.892797 31 C 8.194243 11.690358 14.688096 8.451410 10.151041 32 H 2.793708 2.403850 6.051809 3.302107 4.047828 33 H 3.273694 3.865687 7.412428 2.531475 2.079010 34 H 3.199786 2.277826 6.434220 3.347909 2.061010 35 H 4.393184 4.995809 6.931938 2.490730 5.181112 36 H 4.824819 4.002486 5.448226 3.092608 5.134731 37 H 3.899049 4.710848 7.070256 3.825006 5.915944 38 H 5.158975 4.537583 6.337814 0.973316 2.544860 39 H 6.411991 4.488120 4.496154 2.343315 3.922820 40 H 6.935424 2.581013 2.606578 5.831135 4.981822 41 H 8.316000 5.190557 2.588100 4.773247 5.439595 42 H 5.661369 2.944509 5.835753 4.871657 2.129410 43 H 2.453882 6.796428 11.073652 6.086779 6.607577 44 H 7.963917 5.981826 6.605015 4.685668 3.126034 45 H 4.432969 8.691948 12.632994 6.992751 8.047735 46 H 4.894651 7.403068 10.085791 3.900414 6.063307 47 H 6.784593 10.851952 14.493271 8.464234 9.762336 48 H 7.113973 9.871658 12.354604 6.178069 8.225973 6 7 8 9 10 6 N 0.000000 7 N 5.209445 0.000000 8 N 7.029565 2.255001 0.000000 9 N 7.611176 10.902591 12.985733 0.000000 10 C 3.205322 2.970252 4.412353 10.351107 0.000000 11 C 2.485347 4.469583 5.834882 10.037401 1.556068 12 C 3.566349 2.425563 3.601387 10.410726 1.547609 13 C 4.643615 3.297752 4.153444 11.780584 1.531774 14 C 2.987999 5.397709 6.898511 10.049456 2.544864 15 C 1.294501 4.942164 6.467512 8.865514 2.532861 16 C 5.508523 4.078408 4.235204 12.891511 2.562597 17 C 5.449511 3.635232 4.542395 12.150142 2.549901 18 C 1.380016 6.078948 7.825409 6.863330 4.397170 19 C 6.835037 4.972027 4.698920 14.184684 3.855128 20 C 6.786626 4.604027 4.979332 13.503163 3.841004 21 C 6.078999 2.198654 1.320684 12.456254 3.526874 22 C 2.314559 6.480223 7.924113 7.766404 4.755471 23 C 7.359869 5.167344 5.032496 14.436638 4.321898 24 C 2.458055 6.843392 8.752841 5.388561 5.513365 25 C 6.515931 1.322263 1.354851 12.049861 4.072486 26 C 3.737741 8.043791 9.864780 4.831551 6.804788 27 C 2.835344 6.651516 8.744686 4.834892 5.564789 28 C 4.874566 8.926722 10.836567 3.508617 7.905910 29 C 4.219614 7.691381 9.824704 3.511103 6.863602 30 C 5.067175 8.769218 10.818313 2.596150 7.931448 31 C 6.471570 9.923911 11.998118 1.157623 9.260185 32 H 3.327838 4.937887 5.917112 10.937142 2.141791 33 H 3.002226 2.717931 4.206457 9.429618 2.157014 34 H 3.964601 3.301471 3.915744 11.013520 2.200143 35 H 2.736650 5.324759 7.090365 9.246040 2.805020 36 H 4.026045 5.483474 6.792502 11.004300 2.764258 37 H 3.218096 6.405813 7.851955 10.085298 3.493644 38 H 3.784032 2.055590 4.157035 9.697054 1.936054 39 H 5.210015 3.597019 4.929341 11.436015 2.718803 40 H 7.577485 5.771762 5.174013 15.033748 4.716347 41 H 7.525444 5.224021 5.630679 13.908291 4.716929 42 H 6.375695 3.225888 2.152638 13.012964 3.915695 43 H 3.356719 7.309260 8.648368 7.730726 5.766036 44 H 7.252662 2.101676 2.149233 12.298606 4.911057 45 H 4.091026 8.444782 10.107048 5.636526 7.095199 46 H 2.457834 5.881171 8.038373 5.657044 4.773983 47 H 5.840959 9.887169 11.734281 3.484615 8.890301 48 H 4.855243 7.832796 10.030311 3.488474 7.194773 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530892 0.000000 14 C 1.530689 3.899266 3.069126 0.000000 15 C 1.506916 2.879074 3.857660 2.487735 0.000000 16 C 3.171762 3.063571 1.393057 3.865566 4.488801 17 C 3.540504 3.665208 1.395353 3.578491 4.884593 18 C 3.669231 4.397517 5.873514 4.266996 2.215827 19 C 4.443187 4.373026 2.449141 4.878720 5.823141 20 C 4.715161 4.820687 2.436212 4.643499 6.139199 21 C 4.798986 2.529501 3.432434 6.006829 5.383480 22 C 3.914182 4.486471 6.153450 4.777193 2.434962 23 C 5.054980 5.078526 2.790128 5.177292 6.507904 24 C 4.935172 5.536372 7.009753 5.305177 3.583004 25 C 5.598202 3.471375 4.013409 6.513570 6.174332 26 C 6.157035 6.686654 8.308592 6.563314 4.720355 27 C 5.212388 5.775168 7.007549 5.349939 4.119443 28 C 7.349311 7.819725 9.410515 7.634268 5.969769 29 C 6.575056 7.053741 8.279928 6.615478 5.505193 30 C 7.528947 7.979771 9.398238 7.657108 6.297704 31 C 8.912519 9.315642 10.705796 8.968479 7.718095 32 H 1.095536 2.816885 2.633992 2.162737 2.118227 33 H 2.857617 1.092954 3.454171 4.176292 2.632267 34 H 2.720491 1.090097 2.898693 4.205176 3.013708 35 H 2.156734 4.157003 3.525823 1.090357 2.726636 36 H 2.170214 4.240238 2.700903 1.092451 3.442054 37 H 2.163085 4.697358 4.015269 1.092078 2.724735 38 H 3.224585 2.440767 2.697639 3.754802 3.745018 39 H 3.719535 3.919070 2.131040 3.554181 4.901285 40 H 5.164351 5.043936 3.425743 5.676778 6.473858 41 H 5.594669 5.741784 3.423487 5.334148 6.994431 42 H 4.941537 2.862909 3.749431 6.235344 5.514705 43 H 4.949762 5.344554 7.149278 5.826932 3.494838 44 H 6.458264 4.454275 4.801509 7.240112 7.034427 45 H 6.335091 6.866022 8.578380 6.859857 4.841221 46 H 4.560328 5.158771 6.150994 4.602041 3.712579 47 H 8.289512 8.732480 10.400797 8.605191 6.867505 48 H 7.044915 7.486977 8.529227 6.954257 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623019 6.765458 0.000000 19 C 1.383641 2.788754 7.981045 0.000000 20 C 2.754820 1.391721 8.103887 2.426868 0.000000 21 C 3.394159 4.197529 6.839879 4.125317 4.818319 22 C 6.637254 7.242016 1.368109 7.991669 8.513468 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897031 7.742088 1.474970 9.246075 9.113563 25 C 4.527257 4.172299 7.361944 5.128036 4.806478 26 C 9.113392 9.103344 2.508848 10.476009 10.470329 27 C 8.079051 7.506717 2.481873 9.378399 8.881031 28 C 10.306370 10.094892 3.779219 11.661044 11.474068 29 C 9.400917 8.676612 3.761310 10.682285 10.038911 30 C 10.435744 9.904998 4.267204 11.755352 11.279616 31 C 11.788876 11.129892 5.705714 13.093336 12.493631 32 H 2.764001 3.827949 4.316423 3.978452 4.790767 33 H 4.121786 4.472360 3.626664 5.449164 5.724477 34 H 2.942629 4.214227 4.642637 4.232640 5.214951 35 H 4.577626 3.786344 4.055882 5.598627 4.952871 36 H 3.417948 2.943293 5.331438 4.193485 3.797807 37 H 4.595754 4.579277 4.296023 5.552201 5.533408 38 H 3.969441 2.874388 4.901434 5.023349 4.187880 39 H 3.352740 1.083720 6.544947 3.872409 2.150564 40 H 2.153782 3.871282 8.644051 1.082569 3.411827 41 H 3.837792 2.167775 8.870280 3.398654 1.083160 42 H 3.323625 4.699948 7.061396 3.988984 5.211800 43 H 7.551026 8.276489 2.211950 8.896370 9.535880 44 H 5.402262 4.693551 8.106415 5.875270 5.211911 45 H 9.239811 9.497026 2.735937 10.604699 10.837900 46 H 7.305285 6.537643 2.666694 8.560520 7.901783 47 H 11.245047 11.129995 4.657203 12.608248 12.507579 48 H 9.738703 8.758982 4.631820 10.965067 10.087364 21 22 23 24 25 21 C 0.000000 22 C 6.811461 0.000000 23 C 4.763816 8.815017 0.000000 24 C 7.894067 2.538501 9.762654 0.000000 25 C 2.088158 7.684529 5.228552 8.128284 0.000000 26 C 8.980081 3.028771 11.066721 1.400548 9.295022 27 C 8.047092 3.765219 9.704323 1.400289 7.931120 28 C 10.048128 4.410189 12.167553 2.421230 10.159121 29 C 9.221451 4.947471 10.938249 2.420435 8.923888 30 C 10.157289 5.207354 12.109934 2.792413 9.990592 31 C 11.415297 6.621861 13.386663 4.230940 11.103660 32 H 4.775941 4.234026 4.824290 5.696455 5.927213 33 H 3.249919 3.800405 6.104904 4.647085 3.886482 34 H 2.646207 4.410916 5.194167 5.927447 4.133394 35 H 6.317093 4.857261 5.723651 4.842784 6.503502 36 H 5.993532 5.799999 4.322679 6.365267 6.457587 37 H 6.880155 4.686016 5.939109 5.334335 7.534550 38 H 3.771879 5.611248 5.075628 5.596432 3.255594 39 H 4.695300 7.212754 3.374477 7.350507 4.263902 40 H 4.572075 8.505800 2.162048 9.972968 5.820665 41 H 5.659528 9.383936 2.139944 9.782496 5.328568 42 H 1.081186 6.830511 4.884028 8.231075 3.149097 43 H 7.528494 1.079716 9.783718 2.942530 8.467956 44 H 3.131976 8.537498 5.763354 8.743828 1.080287 45 H 9.133775 2.734612 11.312908 2.160692 9.671284 46 H 7.397559 4.023476 8.789955 2.144554 7.166055 47 H 10.926191 5.077213 13.163924 3.406425 11.098827 48 H 9.545752 5.889418 11.089641 3.405707 9.021027 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808797 6.143346 8.076550 7.522085 8.388423 33 H 5.755021 4.908957 6.846489 6.150324 7.016306 34 H 6.962531 6.385345 8.189897 7.704114 8.516575 35 H 6.162572 4.636110 7.099733 5.818034 6.952375 36 H 7.643258 6.328628 8.696059 7.561450 8.660604 37 H 6.466103 5.532135 7.557682 6.772093 7.691317 38 H 6.936955 5.226478 7.792141 6.311333 7.520239 39 H 8.741375 6.936244 9.624970 8.014144 9.302233 40 H 11.144679 10.212306 12.378201 11.543026 12.560915 41 H 11.163379 9.420716 12.093975 10.500033 11.792794 42 H 9.247437 8.547042 10.396162 9.776996 10.636688 43 H 2.923154 4.302700 4.254191 5.302109 5.282169 44 H 9.916526 8.402416 10.679002 9.284915 10.389958 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339877 3.341164 0.000000 34 H 9.893764 2.573866 1.783483 0.000000 35 H 8.200756 3.061796 4.238087 4.687727 0.000000 36 H 9.943500 2.509402 4.736683 4.532748 1.778523 37 H 9.003787 2.491901 4.900983 4.835084 1.775137 38 H 8.697761 4.037876 2.548372 3.499527 3.434279 39 H 10.458423 4.277059 4.511720 4.671518 3.439471 40 H 13.925396 4.518381 6.127527 4.698687 6.488559 41 H 12.943044 5.762703 6.580685 6.223660 5.501836 42 H 11.942002 4.683705 3.643021 2.539148 6.703806 43 H 6.625251 5.171888 4.617364 5.172920 5.919770 44 H 11.413834 6.866896 4.775138 5.184957 7.118371 45 H 4.588771 6.832752 5.972455 6.974411 6.619825 46 H 4.605526 5.574605 4.396570 5.879896 3.792288 47 H 2.671226 8.955808 7.747447 9.034546 8.115549 48 H 2.672554 8.056059 6.631132 8.241790 6.046519 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791465 0.000000 39 H 3.052568 4.605714 2.415216 0.000000 40 H 5.022572 6.229370 5.996741 4.954909 0.000000 41 H 4.444098 6.216218 4.751091 2.506494 4.295010 42 H 6.219099 6.998017 4.581562 5.354580 4.198462 43 H 6.846019 5.664843 6.588530 8.267699 9.343631 44 H 7.141377 8.294927 3.774553 4.628905 6.596071 45 H 7.947518 6.666734 7.464429 9.247004 11.185448 46 H 5.505020 4.936379 4.298974 5.911035 9.446091 47 H 9.679194 8.465207 8.829107 10.685878 13.288399 48 H 7.813034 7.194303 6.398667 7.991237 11.882535 41 42 43 44 45 41 H 0.000000 42 H 6.138491 0.000000 43 H 10.425430 7.478816 0.000000 44 H 5.536333 4.164859 9.324058 0.000000 45 H 11.601794 9.278589 2.277357 10.372112 0.000000 46 H 8.396536 7.964844 4.766844 7.606784 4.292404 47 H 13.148098 11.227581 4.714400 11.628660 2.464817 48 H 10.444477 10.192751 6.321584 9.266562 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620367 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5968453463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3354 2828. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000109 -0.000003045 -0.000001572 2 9 -0.000000084 -0.000002209 -0.000001110 3 9 0.000000223 0.000001142 -0.000001356 4 8 0.000000044 0.000001309 0.000000538 5 7 -0.000000074 -0.000000920 0.000002378 6 7 0.000000077 -0.000000344 -0.000001113 7 7 -0.000000224 0.000000406 0.000003205 8 7 -0.000000102 -0.000001107 0.000004125 9 7 0.000000150 0.000002483 0.000001504 10 6 0.000000060 0.000000001 -0.000000390 11 6 0.000000122 -0.000000494 -0.000001769 12 6 -0.000000204 -0.000001292 0.000001035 13 6 0.000000104 0.000000327 -0.000000382 14 6 0.000000250 0.000001022 -0.000002762 15 6 -0.000000182 -0.000000874 -0.000001429 16 6 -0.000000032 -0.000000955 -0.000001027 17 6 0.000000103 0.000001831 -0.000000250 18 6 0.000000173 -0.000001093 -0.000000706 19 6 0.000000190 -0.000000536 -0.000001152 20 6 0.000000177 0.000002064 -0.000000640 21 6 -0.000000484 -0.000001816 0.000002815 22 6 -0.000000158 -0.000002405 -0.000001160 23 6 -0.000000055 0.000000906 -0.000001188 24 6 0.000000003 -0.000000307 -0.000000323 25 6 -0.000000356 -0.000000044 0.000003800 26 6 -0.000000165 -0.000001072 -0.000000330 27 6 0.000000098 0.000001197 0.000000290 28 6 0.000000158 -0.000000254 -0.000000050 29 6 0.000000098 0.000002004 0.000000652 30 6 0.000000024 0.000001122 0.000000718 31 6 -0.000000205 0.000002009 0.000001218 32 1 0.000000084 -0.000001326 -0.000002291 33 1 -0.000000181 -0.000001282 0.000001390 34 1 -0.000000127 -0.000002417 0.000000496 35 1 0.000000198 0.000001871 -0.000002240 36 1 0.000000223 0.000001438 -0.000003020 37 1 0.000000263 0.000000634 -0.000003865 38 1 -0.000000049 0.000001441 0.000001436 39 1 0.000000114 0.000002686 -0.000000061 40 1 -0.000000008 -0.000001525 -0.000001630 41 1 0.000000188 0.000003220 -0.000000540 42 1 -0.000000193 -0.000002992 0.000002236 43 1 -0.000000132 -0.000003525 -0.000001035 44 1 -0.000000226 0.000000962 0.000004950 45 1 -0.000000066 -0.000002222 -0.000000815 46 1 0.000000041 0.000001811 0.000000245 47 1 -0.000000075 -0.000000933 0.000000035 48 1 0.000000110 0.000003104 0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004950 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000079 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 7.28D-12 DEPred=-7.37D-12 R=-9.87D-01 Trust test=-9.87D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05318 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-8.90652021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.361064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575282 2.611110 2 9 0 -3.549015 -0.892821 1.752686 3 9 0 -6.948405 -0.977036 -1.461325 4 8 0 -0.786725 0.285430 -1.240534 5 7 0 -2.176576 2.001764 0.771954 6 7 0 1.562167 -1.048761 0.241943 7 7 0 -1.970198 2.735663 -0.340506 8 7 0 -3.793249 3.475015 0.761708 9 7 0 8.674544 0.822538 -1.718245 10 6 0 -1.503634 -0.190088 -0.129150 11 6 0 -0.871356 -1.552359 0.278025 12 6 0 -1.367116 0.826951 1.029337 13 6 0 -2.977649 -0.400925 -0.488535 14 6 0 -0.777681 -2.496307 -0.923307 15 6 0 0.491060 -1.368092 0.895005 16 6 0 -3.933644 -0.747346 0.463658 17 6 0 -3.427257 -0.257167 -1.801622 18 6 0 2.658345 -0.942789 1.073575 19 6 0 -5.271762 -0.946247 0.173249 20 6 0 -4.761808 -0.448909 -2.146727 21 6 0 -3.273806 2.445883 1.406124 22 6 0 2.401164 -1.189164 2.394513 23 6 0 -5.660470 -0.789926 -1.148810 24 6 0 3.961480 -0.574991 0.488683 25 6 0 -2.963039 3.608052 -0.300683 26 6 0 5.147295 -0.667907 1.228103 27 6 0 4.015778 -0.122124 -0.835241 28 6 0 6.361368 -0.307430 0.665611 29 6 0 5.226186 0.239274 -1.407628 30 6 0 6.402987 0.149089 -0.656883 31 6 0 7.661390 0.522232 -1.245567 32 1 0 -1.530175 -1.985193 1.038821 33 1 0 -0.318856 1.128058 1.100279 34 1 0 -1.690829 0.404718 1.980778 35 1 0 -0.106671 -2.071762 -1.670559 36 1 0 -1.762968 -2.646165 -1.370746 37 1 0 -0.385890 -3.465411 -0.607125 38 1 0 -1.007184 1.226947 -1.351383 39 1 0 -2.700790 0.003000 -2.562547 40 1 0 -5.980664 -1.210158 0.947694 41 1 0 -5.109337 -0.338293 -3.166641 42 1 0 -3.641001 1.995459 2.317853 43 1 0 3.078622 -1.157039 3.234636 44 1 0 -3.084656 4.365031 -1.061743 45 1 0 5.127626 -1.037431 2.247899 46 1 0 3.095203 -0.057287 -1.403580 47 1 0 7.278742 -0.382217 1.238582 48 1 0 5.267628 0.592337 -2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542655 4.240034 6.293558 0.000000 5 N 4.969740 3.350230 6.052367 2.987908 0.000000 6 N 2.561670 5.332058 8.679638 3.081412 4.854360 7 N 5.886816 4.476606 6.310539 2.866060 1.348616 8 N 7.035490 4.485496 5.892168 4.818881 2.187283 9 N 9.349406 12.822060 15.728351 9.488536 11.195467 10 C 3.804282 2.866832 5.660346 1.405436 2.463545 11 C 2.836917 3.127215 6.347193 2.385509 3.818292 12 C 3.566916 2.870807 6.372484 2.404665 1.449709 13 C 4.982555 2.364634 4.128575 2.415933 2.829040 14 C 3.956148 4.172816 6.377733 2.799781 5.006341 15 C 1.746748 4.157368 7.813505 2.987875 4.299692 16 C 5.211778 1.353031 3.584286 3.724781 3.277185 17 C 6.212558 3.612753 3.610055 2.753478 3.645582 18 C 2.536693 6.244598 9.935619 4.328063 5.669023 19 C 6.519915 2.337805 2.341775 4.861211 4.316178 20 C 7.362221 4.107718 2.351574 4.142671 4.605206 21 C 5.809636 3.367906 5.782847 4.225864 1.342880 22 C 1.716806 5.992028 10.115678 5.054764 5.811232 23 C 7.466648 3.589917 1.338451 4.991813 4.860081 24 C 3.983416 7.622746 11.090075 5.126009 6.663005 25 C 7.005423 4.981721 6.184922 4.081602 2.085482 26 C 4.705203 8.715021 12.394941 6.497355 7.808604 27 C 4.970297 8.032275 11.015270 4.836776 6.740862 28 C 6.079881 9.986997 13.495269 7.421598 8.845347 29 C 6.288640 9.395392 12.235316 6.015410 7.915670 30 C 6.759823 10.292422 13.422926 7.214652 8.892855 31 C 8.194243 11.690384 14.688106 8.451435 10.151107 32 H 2.793711 2.403871 6.051804 3.302107 4.047824 33 H 3.273679 3.865684 7.412433 2.531468 2.079010 34 H 3.199756 2.277825 6.434238 3.347908 2.061010 35 H 4.393193 4.995822 6.931921 2.490733 5.181118 36 H 4.824827 4.002500 5.448206 3.092613 5.134732 37 H 3.899065 4.710869 7.070239 3.825008 5.915946 38 H 5.158969 4.537572 6.337802 0.973316 2.544873 39 H 6.411975 4.488120 4.496153 2.343316 3.922851 40 H 6.935429 2.581013 2.606577 5.831134 4.981808 41 H 8.315987 5.190556 2.588100 4.773247 5.439622 42 H 5.661326 2.944493 5.835823 4.871674 2.129409 43 H 2.453881 6.796437 11.073649 6.086770 6.607566 44 H 7.963901 5.981776 6.604991 4.685680 3.126034 45 H 4.432968 8.691964 12.632993 6.992759 8.047762 46 H 4.894651 7.403092 10.085799 3.900437 6.063357 47 H 6.784592 10.851974 14.493275 8.464250 9.762383 48 H 7.113974 9.871685 12.354616 6.178098 8.226040 6 7 8 9 10 6 N 0.000000 7 N 5.209483 0.000000 8 N 7.029594 2.255001 0.000000 9 N 7.611176 10.902695 12.985826 0.000000 10 C 3.205334 2.970247 4.412363 10.351132 0.000000 11 C 2.485347 4.469582 5.834887 10.037403 1.556069 12 C 3.566369 2.425563 3.601387 10.410772 1.547610 13 C 4.643621 3.297734 4.153459 11.780605 1.531774 14 C 2.987991 5.397708 6.898522 10.049439 2.544865 15 C 1.294501 4.942174 6.467516 8.865515 2.532862 16 C 5.508534 4.078376 4.235195 12.891534 2.562598 17 C 5.449508 3.635231 4.542443 12.150157 2.549900 18 C 1.380016 6.078983 7.825427 6.863330 4.397177 19 C 6.835044 4.971994 4.698919 14.184704 3.855129 20 C 6.786622 4.604021 4.979385 13.503175 3.841003 21 C 6.079021 2.198654 1.320684 12.456324 3.526885 22 C 2.314559 6.480232 7.924101 7.766404 4.755468 23 C 7.359870 5.167324 5.032526 14.436653 4.321898 24 C 2.458056 6.843449 8.752881 5.388561 5.513378 25 C 6.515968 1.322263 1.354852 12.049975 4.072487 26 C 3.737741 8.043851 9.864820 4.831550 6.804800 27 C 2.835346 6.651588 8.744745 4.834893 5.564808 28 C 4.874566 8.926796 10.836622 3.508616 7.905926 29 C 4.219615 7.691467 9.824778 3.511104 6.863624 30 C 5.067176 8.769304 10.818383 2.596150 7.931469 31 C 6.471570 9.924006 11.998201 1.157623 9.260207 32 H 3.327837 4.937878 5.917109 10.937141 2.141790 33 H 3.002254 2.717938 4.206453 9.429669 2.157013 34 H 3.964610 3.301471 3.915741 11.013551 2.200144 35 H 2.736644 5.324764 7.090382 9.246026 2.805021 36 H 4.026039 5.483467 6.792514 11.004287 2.764259 37 H 3.218080 6.405812 7.851963 10.085264 3.493645 38 H 3.784059 2.055600 4.157056 9.697113 1.936053 39 H 5.210008 3.597037 4.929404 11.436028 2.718803 40 H 7.577495 5.771724 5.173995 15.033769 4.716348 41 H 7.525435 5.224025 5.630749 13.908298 4.716928 42 H 6.375707 3.225888 2.152639 13.013012 3.915709 43 H 3.356719 7.309265 8.648347 7.730725 5.766031 44 H 7.252704 2.101675 2.149234 12.298742 4.911055 45 H 4.091024 8.444832 10.107074 5.636525 7.095207 46 H 2.457838 5.881241 8.038433 5.657045 4.774003 47 H 5.840958 9.887244 11.734336 3.484613 8.890316 48 H 4.855246 7.832891 10.030397 3.488476 7.194798 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530894 0.000000 14 C 1.530689 3.899268 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487736 0.000000 16 C 3.171768 3.063571 1.393056 3.865570 4.488807 17 C 3.540492 3.665217 1.395353 3.578469 4.884584 18 C 3.669232 4.397530 5.873519 4.266993 2.215828 19 C 4.443189 4.373028 2.449141 4.878717 5.823144 20 C 4.715150 4.820698 2.436212 4.643475 6.139190 21 C 4.798991 2.529501 3.432457 6.006840 5.383481 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054975 5.078533 2.790128 5.177278 6.507901 24 C 4.935173 5.536397 7.009762 5.305169 3.583005 25 C 5.598203 3.471375 4.013402 6.513573 6.174340 26 C 6.157034 6.686678 8.308601 6.563304 4.720354 27 C 5.212390 5.775201 7.007564 5.349930 4.119445 28 C 7.349311 7.819756 9.410528 7.634256 5.969769 29 C 6.575059 7.053779 8.279945 6.615466 5.505194 30 C 7.528947 7.979808 9.398254 7.657095 6.297704 31 C 8.912520 9.315684 10.705814 8.968464 7.718096 32 H 1.095536 2.816883 2.633990 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176295 2.632274 34 H 2.720488 1.090097 2.898702 4.205174 3.013702 35 H 2.156734 4.157005 3.525817 1.090357 2.726637 36 H 2.170214 4.240239 2.700898 1.092451 3.442055 37 H 2.163084 4.697359 4.015265 1.092078 2.724735 38 H 3.224587 2.440773 2.697629 3.754802 3.745026 39 H 3.719519 3.919083 2.131041 3.554151 4.901272 40 H 5.164357 5.043937 3.425743 5.676781 6.473865 41 H 5.594654 5.741797 3.423487 5.334117 6.994419 42 H 4.941543 2.862908 3.749467 6.235357 5.514699 43 H 4.949763 5.344544 7.149274 5.826937 3.494838 44 H 6.458264 4.454275 4.801495 7.240114 7.034437 45 H 6.335088 6.866039 8.578385 6.859848 4.841219 46 H 4.560332 5.158804 6.151010 4.602033 3.712582 47 H 8.289511 8.732510 10.400809 8.605178 6.867505 48 H 7.044919 7.487020 8.529248 6.954245 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623028 6.765455 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394163 4.197578 6.839890 4.125331 4.818374 22 C 6.637258 7.242007 1.368108 7.991672 8.513461 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897045 7.742090 1.474970 9.246086 9.113563 25 C 4.527227 4.172317 7.361976 5.128006 4.806493 26 C 9.113404 9.103345 2.508848 10.476018 10.470328 27 C 8.079068 7.506724 2.481873 9.378413 8.881036 28 C 10.306385 10.094898 3.779219 11.661056 11.474071 29 C 9.400937 8.676622 3.761310 10.682301 10.038919 30 C 10.435763 9.905008 4.267204 11.755367 11.279622 31 C 11.788897 11.129904 5.705714 13.093353 12.493640 32 H 2.764008 3.827939 4.316423 3.978455 4.790756 33 H 4.121786 4.472364 3.626684 5.449166 5.724483 34 H 2.942638 4.214241 4.642640 4.232653 5.214968 35 H 4.577628 3.786321 4.055880 5.598623 4.952846 36 H 3.417950 2.943268 5.331435 4.193480 3.797778 37 H 4.595760 4.579255 4.296014 5.552200 5.533383 38 H 3.969430 2.874380 4.901456 5.023335 4.187871 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323652 4.700008 7.061394 3.989028 5.211873 43 H 7.551028 8.276480 2.211949 8.896372 9.535872 44 H 5.402225 4.693560 8.106453 5.875228 5.211914 45 H 9.239820 9.497024 2.735936 10.604705 10.837896 46 H 7.305303 6.537651 2.666693 8.560534 7.901788 47 H 11.245062 11.130000 4.657203 12.608260 12.507582 48 H 9.738725 8.758997 4.631821 10.965086 10.087375 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763856 8.815014 0.000000 24 C 7.894096 2.538500 9.762659 0.000000 25 C 2.088158 7.684532 5.228543 8.128340 0.000000 26 C 8.980107 3.028772 11.066725 1.400548 9.295081 27 C 8.047137 3.765217 9.704332 1.400289 7.931195 28 C 10.048168 4.410189 12.167560 2.421230 10.159197 29 C 9.221507 4.947470 10.938260 2.420434 8.923979 30 C 10.157341 5.207353 12.109944 2.792413 9.990683 31 C 11.415358 6.621860 13.386675 4.230940 11.103764 32 H 4.775940 4.234028 4.824286 5.696455 5.927205 33 H 3.249913 3.800403 6.104909 4.647118 3.886486 34 H 2.646205 4.410901 5.194184 5.927460 4.133392 35 H 6.317107 4.857266 5.723636 4.842779 6.503513 36 H 5.993546 5.800002 4.322661 6.365261 6.457587 37 H 6.880162 4.686022 5.939094 5.334317 7.534552 38 H 3.771899 5.611254 5.075617 5.596468 3.255610 39 H 4.695357 7.212742 3.374476 7.350505 4.263942 40 H 4.572076 8.505808 2.162047 9.972981 5.820623 41 H 5.659593 9.383924 2.139944 9.782491 5.328597 42 H 1.081186 6.830481 4.884094 8.231088 3.149098 43 H 7.528468 1.079716 9.783716 2.942529 8.467953 44 H 3.131976 8.537506 5.763331 8.743894 1.080287 45 H 9.133790 2.734613 11.312909 2.160692 9.671330 46 H 7.397606 4.023474 8.789965 2.144554 7.166128 47 H 10.926229 5.077214 13.163931 3.406425 11.098903 48 H 9.545818 5.889416 11.089656 3.405707 9.021129 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076548 7.522086 8.388422 33 H 5.755053 4.908996 6.846528 6.150368 7.016350 34 H 6.962542 6.385366 8.189915 7.704140 8.516599 35 H 6.162566 4.636101 7.099725 5.818023 6.952364 36 H 7.643250 6.328622 8.696049 7.561442 8.660593 37 H 6.466083 5.532113 7.557657 6.772067 7.691289 38 H 6.936991 5.226523 7.792185 6.311384 7.520289 39 H 8.741373 6.936248 9.624972 8.014151 9.302239 40 H 11.144691 10.212322 12.378216 11.543045 12.560933 41 H 11.163374 9.420715 12.093973 10.500036 11.792795 42 H 9.247445 8.547072 10.396182 9.777035 10.636721 43 H 2.923155 4.302698 4.254192 5.302107 5.282168 44 H 9.916596 8.402501 10.679093 9.285021 10.390065 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339924 3.341168 0.000000 34 H 9.893792 2.573862 1.783483 0.000000 35 H 8.200744 3.061796 4.238091 4.687726 0.000000 36 H 9.943487 2.509400 4.736685 4.532748 1.778523 37 H 9.003755 2.491901 4.900987 4.835081 1.775137 38 H 8.697816 4.037875 2.548376 3.499532 3.434280 39 H 10.458433 4.277044 4.511726 4.671531 3.439438 40 H 13.925416 4.518388 6.127529 4.698699 6.488559 41 H 12.943048 5.762689 6.580692 6.223679 5.501803 42 H 11.942044 4.683706 3.643010 2.539143 6.703820 43 H 6.625250 5.171890 4.617358 5.172901 5.919776 44 H 11.413956 6.866886 4.775143 5.184956 7.118381 45 H 4.588771 6.832747 5.972481 6.974416 6.619820 46 H 4.605526 5.574609 4.396607 5.879918 3.792280 47 H 2.671225 8.955805 7.747486 9.034563 8.115540 48 H 2.672553 8.056061 6.631179 8.241821 6.046508 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052536 4.605683 2.415216 0.000000 40 H 5.022573 6.229376 5.996727 4.954909 0.000000 41 H 4.444062 6.216184 4.751084 2.506493 4.295010 42 H 6.219119 6.998025 4.581582 5.354642 4.198493 43 H 6.846023 5.664851 6.588533 8.267686 9.343638 44 H 7.141373 8.294928 3.774566 4.628939 6.596017 45 H 7.947509 6.666716 7.464458 9.246999 11.185458 46 H 5.505015 4.936360 4.299019 5.911039 9.446108 47 H 9.679182 8.465181 8.829150 10.685880 13.288413 48 H 7.813025 7.194276 6.398723 7.991249 11.882556 41 42 43 44 45 41 H 0.000000 42 H 6.138573 0.000000 43 H 10.425418 7.478775 0.000000 44 H 5.536351 4.164860 9.324061 0.000000 45 H 11.601786 9.278585 2.277361 10.372169 0.000000 46 H 8.396536 7.964878 4.766841 7.606866 4.292403 47 H 13.148095 11.227598 4.714402 11.628752 2.464818 48 H 10.444483 10.192800 6.321582 9.266681 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620363 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5954803865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3390 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3299 2880. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000002882 -0.000001720 2 9 0.000000001 -0.000002350 -0.000001154 3 9 0.000000016 0.000001207 -0.000001385 4 8 0.000000019 0.000001433 0.000000274 5 7 -0.000000119 -0.000001114 0.000002127 6 7 -0.000000075 0.000000039 -0.000000849 7 7 -0.000000363 -0.000000071 0.000003242 8 7 -0.000000749 -0.000001159 0.000003495 9 7 -0.000000107 0.000002720 0.000001573 10 6 -0.000000085 0.000000056 0.000000106 11 6 0.000000078 -0.000000294 -0.000001568 12 6 -0.000000160 -0.000001237 0.000000969 13 6 -0.000000046 0.000000303 -0.000000657 14 6 0.000000220 0.000000945 -0.000002786 15 6 0.000000351 -0.000001215 -0.000001475 16 6 0.000000060 -0.000000701 -0.000000835 17 6 0.000000178 0.000001764 -0.000000390 18 6 -0.000000240 -0.000001054 -0.000001002 19 6 -0.000000018 -0.000000637 -0.000001286 20 6 0.000000072 0.000002151 -0.000000668 21 6 0.000000115 -0.000002135 0.000002777 22 6 0.000000078 -0.000002817 -0.000001017 23 6 0.000000290 0.000000858 -0.000001023 24 6 0.000000008 -0.000000279 -0.000000320 25 6 0.000000166 0.000000399 0.000004390 26 6 0.000000177 -0.000001067 -0.000000383 27 6 -0.000000003 0.000001245 0.000000086 28 6 -0.000000154 -0.000000342 0.000000161 29 6 0.000000123 0.000001927 0.000000750 30 6 0.000000064 0.000001281 0.000000583 31 6 0.000000065 0.000001731 0.000001152 32 1 0.000000073 -0.000001315 -0.000002189 33 1 -0.000000154 -0.000001371 0.000001392 34 1 -0.000000126 -0.000002381 0.000000468 35 1 0.000000252 0.000001893 -0.000002274 36 1 0.000000284 0.000001423 -0.000002987 37 1 0.000000266 0.000000669 -0.000003872 38 1 0.000000029 0.000001429 0.000001514 39 1 0.000000131 0.000002766 0.000000026 40 1 0.000000039 -0.000001532 -0.000001551 41 1 0.000000184 0.000003281 -0.000000549 42 1 -0.000000382 -0.000002880 0.000002267 43 1 -0.000000060 -0.000003503 -0.000001009 44 1 -0.000000308 0.000001019 0.000004967 45 1 -0.000000060 -0.000002247 -0.000000761 46 1 0.000000104 0.000001788 0.000000214 47 1 -0.000000070 -0.000000906 0.000000111 48 1 0.000000040 0.000003164 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000104 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.73D-12 DEPred=-2.36D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.97372723D-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= 2.97915133D-03 Quartic linear search produced a step of -0.42124. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 -0.00000 0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 0.00000 -0.00000 0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000014 0.000004 NO Predicted change in Energy=-2.460693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575299 2.611112 2 9 0 -3.549015 -0.892827 1.752687 3 9 0 -6.948408 -0.977013 -1.461322 4 8 0 -0.786720 0.285417 -1.240531 5 7 0 -2.176565 2.001760 0.771949 6 7 0 1.562164 -1.048770 0.241946 7 7 0 -1.970174 2.735658 -0.340509 8 7 0 -3.793234 3.475016 0.761685 9 7 0 8.674527 0.822579 -1.718245 10 6 0 -1.503632 -0.190096 -0.129147 11 6 0 -0.871359 -1.552369 0.278030 12 6 0 -1.367113 0.826943 1.029338 13 6 0 -2.977647 -0.400927 -0.488533 14 6 0 -0.777687 -2.496319 -0.923299 15 6 0 0.491058 -1.368104 0.895009 16 6 0 -3.933644 -0.747346 0.463660 17 6 0 -3.427256 -0.257163 -1.801619 18 6 0 2.658342 -0.942799 1.073576 19 6 0 -5.271764 -0.946239 0.173251 20 6 0 -4.761808 -0.448897 -2.146724 21 6 0 -3.273800 2.445883 1.406108 22 6 0 2.401165 -1.189180 2.394514 23 6 0 -5.660471 -0.789913 -1.148807 24 6 0 3.961476 -0.574994 0.488682 25 6 0 -2.963011 3.608051 -0.300696 26 6 0 5.147293 -0.667905 1.228101 27 6 0 4.015769 -0.122123 -0.835240 28 6 0 6.361362 -0.307419 0.665609 29 6 0 5.226175 0.239284 -1.407627 30 6 0 6.402977 0.149105 -0.656884 31 6 0 7.661376 0.522260 -1.245567 32 1 0 -1.530178 -1.985200 1.038828 33 1 0 -0.318851 1.128045 1.100285 34 1 0 -1.690832 0.404714 1.980779 35 1 0 -0.106677 -2.071777 -1.670553 36 1 0 -1.762975 -2.646176 -1.370738 37 1 0 -0.385897 -3.465423 -0.607116 38 1 0 -1.007173 1.226936 -1.351380 39 1 0 -2.700788 0.003003 -2.562544 40 1 0 -5.980666 -1.210149 0.947696 41 1 0 -5.109337 -0.338276 -3.166637 42 1 0 -3.641007 1.995460 2.317833 43 1 0 3.078624 -1.157056 3.234635 44 1 0 -3.084618 4.365032 -1.061756 45 1 0 5.127626 -1.037432 2.247896 46 1 0 3.095193 -0.057290 -1.403578 47 1 0 7.278737 -0.382201 1.238579 48 1 0 5.267613 0.592352 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723048 4.678975 0.000000 4 O 4.542654 4.240034 6.293558 0.000000 5 N 4.969746 3.350238 6.052361 2.987905 0.000000 6 N 2.561670 5.332055 8.679637 3.081404 4.854351 7 N 5.886817 4.476618 6.310543 2.866057 1.348616 8 N 7.035500 4.485507 5.892151 4.818873 2.187283 9 N 9.349406 12.822050 15.728338 9.488516 11.195433 10 C 3.804284 2.866831 5.660346 1.405436 2.463543 11 C 2.836917 3.127211 6.347196 2.385509 3.818291 12 C 3.566921 2.870808 6.372480 2.404665 1.449709 13 C 4.982558 2.364634 4.128575 2.415933 2.829038 14 C 3.956145 4.172811 6.377738 2.799781 5.006339 15 C 1.746748 4.157366 7.813507 2.987872 4.299691 16 C 5.211782 1.353031 3.584286 3.724781 3.277187 17 C 6.212561 3.612753 3.610055 2.753478 3.645575 18 C 2.536693 6.244596 9.935619 4.328055 5.669015 19 C 6.519920 2.337805 2.341775 4.861211 4.316178 20 C 7.362226 4.107718 2.351574 4.142671 4.605198 21 C 5.809647 3.367914 5.782829 4.225858 1.342880 22 C 1.716806 5.992029 10.115681 5.054760 5.811233 23 C 7.466653 3.589917 1.338452 4.991813 4.860076 24 C 3.983416 7.622742 11.090072 5.125998 6.662991 25 C 7.005426 4.981735 6.184922 4.081596 2.085482 26 C 4.705203 8.715018 12.394939 6.497344 7.808590 27 C 4.970296 8.032267 11.015262 4.836761 6.740841 28 C 6.079881 9.986992 13.495264 7.421584 8.845327 29 C 6.288640 9.395383 12.235306 6.015393 7.915644 30 C 6.759823 10.292414 13.422918 7.214635 8.892830 31 C 8.194243 11.690375 14.688095 8.451417 10.151077 32 H 2.793711 2.403867 6.051810 3.302107 4.047825 33 H 3.273679 3.865684 7.412430 2.531470 2.079010 34 H 3.199767 2.277824 6.434231 3.347908 2.061010 35 H 4.393191 4.995817 6.931923 2.490731 5.181115 36 H 4.824825 4.002494 5.448213 3.092615 5.134732 37 H 3.899061 4.710864 7.070247 3.825007 5.915945 38 H 5.158968 4.537575 6.337803 0.973316 2.544868 39 H 6.411979 4.488120 4.496153 2.343316 3.922841 40 H 6.935433 2.581013 2.606577 5.831134 4.981810 41 H 8.315992 5.190556 2.588100 4.773248 5.439612 42 H 5.661343 2.944496 5.835796 4.871668 2.129410 43 H 2.453881 6.796440 11.073653 6.086767 6.607568 44 H 7.963903 5.981791 6.604996 4.685675 3.126034 45 H 4.432969 8.691965 12.632994 6.992750 8.047752 46 H 4.894651 7.403083 10.085789 3.900421 6.063335 47 H 6.784593 10.851970 14.493271 8.464236 9.762363 48 H 7.113973 9.871674 12.354603 6.178079 8.226010 6 7 8 9 10 6 N 0.000000 7 N 5.209468 0.000000 8 N 7.029584 2.255001 0.000000 9 N 7.611176 10.902646 12.985782 0.000000 10 C 3.205329 2.970248 4.412359 10.351118 0.000000 11 C 2.485347 4.469582 5.834884 10.037401 1.556069 12 C 3.566363 2.425563 3.601388 10.410752 1.547609 13 C 4.643618 3.297738 4.153452 11.780591 1.531774 14 C 2.987992 5.397707 6.898517 10.049446 2.544864 15 C 1.294501 4.942169 6.467515 8.865514 2.532861 16 C 5.508531 4.078384 4.235195 12.891522 2.562598 17 C 5.449506 3.635231 4.542426 12.150142 2.549900 18 C 1.380016 6.078968 7.825420 6.863330 4.397173 19 C 6.835042 4.972002 4.698915 14.184692 3.855128 20 C 6.786620 4.604022 4.979365 13.503160 3.841003 21 C 6.079014 2.198654 1.320684 12.456292 3.526881 22 C 2.314560 6.480225 7.924105 7.766403 4.755468 23 C 7.359868 5.167328 5.032511 14.436639 4.321898 24 C 2.458056 6.843424 8.752865 5.388561 5.513371 25 C 6.515954 1.322263 1.354851 12.049920 4.072486 26 C 3.737741 8.043825 9.864804 4.831551 6.804794 27 C 2.835345 6.651556 8.744719 4.834892 5.564798 28 C 4.874566 8.926763 10.836599 3.508616 7.905917 29 C 4.219615 7.691428 9.824745 3.511103 6.863612 30 C 5.067175 8.769265 10.818352 2.596150 7.931458 31 C 6.471570 9.923962 11.998163 1.157623 9.260195 32 H 3.327837 4.937881 5.917110 10.937142 2.141791 33 H 3.002247 2.717936 4.206455 9.429648 2.157013 34 H 3.964611 3.301471 3.915742 11.013539 2.200143 35 H 2.736645 5.324759 7.090373 9.246032 2.805020 36 H 4.026041 5.483469 6.792508 11.004293 2.764260 37 H 3.218083 6.405811 7.851959 10.085278 3.493645 38 H 3.784048 2.055595 4.157048 9.697082 1.936054 39 H 5.210005 3.597032 4.929383 11.436010 2.718803 40 H 7.577493 5.771733 5.173996 15.033758 4.716347 41 H 7.525435 5.224022 5.630723 13.908283 4.716928 42 H 6.375706 3.225888 2.152638 13.012991 3.915704 43 H 3.356719 7.309258 8.648353 7.730725 5.766031 44 H 7.252687 2.101676 2.149233 12.298676 4.911056 45 H 4.091025 8.444811 10.107065 5.636526 7.095202 46 H 2.457836 5.881209 8.038406 5.657044 4.773992 47 H 5.840958 9.887210 11.734312 3.484614 8.890308 48 H 4.855245 7.832847 10.030358 3.488474 7.194785 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519899 2.530893 0.000000 14 C 1.530689 3.899267 3.069122 0.000000 15 C 1.506916 2.879076 3.857660 2.487735 0.000000 16 C 3.171767 3.063570 1.393056 3.865569 4.488807 17 C 3.540496 3.665214 1.395353 3.578474 4.884586 18 C 3.669232 4.397526 5.873516 4.266994 2.215827 19 C 4.443190 4.373026 2.449141 4.878718 5.823145 20 C 4.715154 4.820694 2.436212 4.643482 6.139192 21 C 4.798989 2.529501 3.432448 6.006835 5.383482 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054978 5.078530 2.790128 5.177283 6.507903 24 C 4.935172 5.536388 7.009756 5.305172 3.583005 25 C 5.598202 3.471375 4.013404 6.513571 6.174336 26 C 6.157035 6.686670 8.308596 6.563308 4.720354 27 C 5.212389 5.775188 7.007554 5.349933 4.119444 28 C 7.349311 7.819744 9.410520 7.634261 5.969769 29 C 6.575057 7.053764 8.279934 6.615471 5.505194 30 C 7.528947 7.979793 9.398244 7.657100 6.297704 31 C 8.912519 9.315666 10.705802 8.968470 7.718095 32 H 1.095536 2.816883 2.633993 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176295 2.632271 34 H 2.720489 1.090097 2.898699 4.205175 3.013706 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724734 38 H 3.224586 2.440772 2.697631 3.754802 3.745022 39 H 3.719523 3.919079 2.131040 3.554159 4.901274 40 H 5.164357 5.043935 3.425743 5.676781 6.473866 41 H 5.594659 5.741793 3.423487 5.334126 6.994422 42 H 4.941542 2.862908 3.749454 6.235352 5.514704 43 H 4.949763 5.344546 7.149275 5.826936 3.494838 44 H 6.458264 4.454275 4.801499 7.240112 7.034432 45 H 6.335089 6.866033 8.578382 6.859851 4.841220 46 H 4.560329 5.158791 6.150999 4.602036 3.712580 47 H 8.289512 8.732498 10.400802 8.605183 6.867505 48 H 7.044917 7.487002 8.529234 6.954250 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765453 0.000000 19 C 1.383640 2.788753 7.981051 0.000000 20 C 2.754820 1.391721 8.103882 2.426868 0.000000 21 C 3.394159 4.197561 6.839887 4.125323 4.818354 22 C 6.637260 7.242008 1.368108 7.991675 8.513463 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897040 7.742083 1.474970 9.246082 9.113558 25 C 4.527235 4.172311 7.361961 5.128014 4.806487 26 C 9.113401 9.103340 2.508848 10.476016 10.470324 27 C 8.079060 7.506714 2.481873 9.378405 8.881026 28 C 10.306380 10.094889 3.779219 11.661051 11.474064 29 C 9.400927 8.676610 3.761310 10.682291 10.038907 30 C 10.435754 9.904996 4.267204 11.755359 11.279612 31 C 11.788886 11.129890 5.705714 13.093343 12.493627 32 H 2.764009 3.827944 4.316423 3.978458 4.790762 33 H 4.121785 4.472363 3.626677 5.449164 5.724481 34 H 2.942634 4.214236 4.642642 4.232647 5.214962 35 H 4.577625 3.786323 4.055881 5.598622 4.952850 36 H 3.417949 2.943276 5.331436 4.193481 3.797788 37 H 4.595760 4.579261 4.296016 5.552203 5.533392 38 H 3.969432 2.874381 4.901445 5.023337 4.187872 39 H 3.352740 1.083720 6.544936 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870270 3.398654 1.083160 42 H 3.323640 4.699988 7.061398 3.989009 5.211847 43 H 7.551031 8.276481 2.211950 8.896375 9.535874 44 H 5.402235 4.693558 8.106436 5.875240 5.211912 45 H 9.239819 9.497021 2.735936 10.604706 10.837895 46 H 7.305293 6.537640 2.666694 8.560525 7.901778 47 H 11.245057 11.129992 4.657203 12.608256 12.507575 48 H 9.738713 8.758981 4.631820 10.965074 10.087360 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763839 8.815017 0.000000 24 C 7.894085 2.538501 9.762655 0.000000 25 C 2.088158 7.684528 5.228544 8.128315 0.000000 26 C 8.980098 3.028772 11.066722 1.400548 9.295055 27 C 8.047118 3.765218 9.704324 1.400289 7.931161 28 C 10.048152 4.410190 12.167554 2.421230 10.159163 29 C 9.221483 4.947470 10.938249 2.420434 8.923937 30 C 10.157319 5.207353 12.109935 2.792413 9.990641 31 C 11.415330 6.621860 13.386664 4.230940 11.103715 32 H 4.775941 4.234028 4.824291 5.696455 5.927208 33 H 3.249915 3.800401 6.104907 4.647106 3.886484 34 H 2.646206 4.410909 5.194177 5.927458 4.133393 35 H 6.317100 4.857265 5.723637 4.842781 6.503507 36 H 5.993540 5.800001 4.322667 6.365263 6.457588 37 H 6.880159 4.686020 5.939101 5.334323 7.534551 38 H 3.771892 5.611248 5.075618 5.596450 3.255603 39 H 4.695339 7.212742 3.374477 7.350498 4.263930 40 H 4.572071 8.505810 2.162048 9.972978 5.820634 41 H 5.659570 9.383927 2.139944 9.782486 5.328587 42 H 1.081186 6.830495 4.884069 8.231085 3.149098 43 H 7.528478 1.079716 9.783719 2.942530 8.467950 44 H 3.131976 8.537499 5.763337 8.743864 1.080287 45 H 9.133786 2.734614 11.312909 2.160692 9.671311 46 H 7.397586 4.023475 8.789955 2.144554 7.166095 47 H 10.926214 5.077214 13.163926 3.406425 11.098868 48 H 9.545788 5.889416 11.089642 3.405707 9.021081 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522086 8.388423 33 H 5.755041 4.908982 6.846513 6.150352 7.016333 34 H 6.962541 6.385360 8.189910 7.704132 8.516592 35 H 6.162568 4.636104 7.099728 5.818027 6.952369 36 H 7.643253 6.328624 8.696053 7.561445 8.660597 37 H 6.466089 5.532121 7.557666 6.772076 7.691300 38 H 6.936973 5.226501 7.792163 6.311358 7.520263 39 H 8.741366 6.936236 9.624962 8.014137 9.302226 40 H 11.144690 10.212315 12.378212 11.543036 12.560925 41 H 11.163370 9.420706 12.093966 10.500024 11.792784 42 H 9.247445 8.547061 10.396176 9.777019 10.636708 43 H 2.923155 4.302698 4.254192 5.302107 5.282168 44 H 9.916564 8.402462 10.679051 9.284971 10.390015 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339905 3.341165 0.000000 34 H 9.893782 2.573863 1.783483 0.000000 35 H 8.200749 3.061796 4.238091 4.687726 0.000000 36 H 9.943492 2.509400 4.736686 4.532747 1.778523 37 H 9.003768 2.491901 4.900986 4.835082 1.775137 38 H 8.697787 4.037876 2.548377 3.499531 3.434278 39 H 10.458417 4.277050 4.511725 4.671527 3.439443 40 H 13.925407 4.518390 6.127527 4.698693 6.488557 41 H 12.943034 5.762697 6.580690 6.223673 5.501809 42 H 11.942026 4.683707 3.643014 2.539146 6.703814 43 H 6.625250 5.171890 4.617356 5.172910 5.919775 44 H 11.413897 6.866890 4.775141 5.184957 7.118375 45 H 4.588771 6.832750 5.972472 6.974418 6.619822 46 H 4.605526 5.574607 4.396594 5.879911 3.792283 47 H 2.671226 8.955807 7.747471 9.034559 8.115544 48 H 2.672553 8.056060 6.631161 8.241810 6.046513 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946214 4.791466 0.000000 39 H 3.052547 4.605692 2.415215 0.000000 40 H 5.022572 6.229377 5.996729 4.954909 0.000000 41 H 4.444074 6.216195 4.751084 2.506493 4.295010 42 H 6.219111 6.998022 4.581575 5.354622 4.198477 43 H 6.846022 5.664849 6.588527 8.267686 9.343642 44 H 7.141375 8.294927 3.774560 4.628929 6.596032 45 H 7.947512 6.666721 7.464443 9.246995 11.185459 46 H 5.505017 4.936366 4.298996 5.911027 9.446099 47 H 9.679187 8.465191 8.829128 10.685870 13.288411 48 H 7.813029 7.194287 6.398695 7.991233 11.882544 41 42 43 44 45 41 H 0.000000 42 H 6.138544 0.000000 43 H 10.425421 7.478792 0.000000 44 H 5.536345 4.164860 9.324054 0.000000 45 H 11.601785 9.278591 2.277361 10.372144 0.000000 46 H 8.396526 7.964864 4.766842 7.606828 4.292403 47 H 13.148088 11.227593 4.714402 11.628709 2.464817 48 H 10.444468 10.192779 6.321582 9.266625 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890451 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963470160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3500 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000038 -0.000002981 -0.000001647 2 9 -0.000000040 -0.000002233 -0.000001063 3 9 0.000000181 0.000001108 -0.000001379 4 8 -0.000000011 0.000001308 0.000000325 5 7 -0.000000146 -0.000001124 0.000002436 6 7 0.000000108 -0.000000208 -0.000001017 7 7 -0.000000041 0.000000343 0.000003031 8 7 -0.000000008 -0.000001078 0.000003966 9 7 0.000000080 0.000002436 0.000001539 10 6 0.000000057 0.000000021 -0.000000165 11 6 0.000000105 -0.000000434 -0.000001714 12 6 -0.000000139 -0.000001343 0.000000926 13 6 0.000000095 0.000000313 -0.000000483 14 6 0.000000206 0.000000944 -0.000002761 15 6 0.000000011 -0.000000980 -0.000001364 16 6 -0.000000027 -0.000000902 -0.000000898 17 6 0.000000037 0.000001879 -0.000000437 18 6 -0.000000013 -0.000001074 -0.000000783 19 6 0.000000016 -0.000000590 -0.000001284 20 6 0.000000123 0.000002062 -0.000000620 21 6 -0.000000442 -0.000001757 0.000002665 22 6 -0.000000040 -0.000002535 -0.000001099 23 6 0.000000134 0.000000924 -0.000001087 24 6 0.000000012 -0.000000282 -0.000000289 25 6 -0.000000619 -0.000000020 0.000004141 26 6 -0.000000040 -0.000001025 -0.000000342 27 6 0.000000023 0.000001223 0.000000197 28 6 -0.000000034 -0.000000367 0.000000159 29 6 0.000000015 0.000001948 0.000000668 30 6 0.000000038 0.000001161 0.000000634 31 6 0.000000021 0.000002070 0.000001107 32 1 0.000000052 -0.000001290 -0.000002233 33 1 -0.000000103 -0.000001294 0.000001371 34 1 -0.000000157 -0.000002387 0.000000526 35 1 0.000000241 0.000001900 -0.000002259 36 1 0.000000242 0.000001427 -0.000003010 37 1 0.000000267 0.000000650 -0.000003870 38 1 -0.000000012 0.000001495 0.000001529 39 1 0.000000147 0.000002729 -0.000000016 40 1 0.000000042 -0.000001535 -0.000001589 41 1 0.000000200 0.000003222 -0.000000536 42 1 -0.000000238 -0.000002913 0.000002223 43 1 -0.000000109 -0.000003506 -0.000001051 44 1 -0.000000245 0.000000925 0.000004974 45 1 -0.000000062 -0.000002232 -0.000000791 46 1 0.000000064 0.000001817 0.000000223 47 1 -0.000000035 -0.000000945 0.000000082 48 1 0.000000083 0.000003130 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001447 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 0.000000077 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.05D-11 DEPred=-2.46D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.11984134D-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= 2.97915134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 0.00000 0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93040 -0.00000 0.00000 0.00000 0.00000 1.93040 A12 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 -0.00000 -0.00000 1.90911 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 -0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85798 -0.00000 0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A26 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 -0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A32 1.91981 0.00000 0.00000 -0.00000 -0.00000 1.91981 A33 1.90472 0.00000 0.00000 0.00000 0.00000 1.90472 A34 1.89986 0.00000 0.00000 -0.00000 -0.00000 1.89986 A35 1.89697 -0.00000 0.00000 0.00000 0.00000 1.89697 A36 1.98868 -0.00000 0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 0.00000 0.00000 0.00000 0.00000 2.17937 A39 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 A41 2.16032 -0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 0.00000 0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 -0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A54 1.92693 0.00000 0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A58 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A66 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 -0.00000 0.00000 -0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 0.00000 0.00000 2.07837 A72 2.10405 -0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 -0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 0.00000 0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 -0.00000 0.00000 0.00000 0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D3 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D4 3.12539 0.00000 0.00000 0.00000 0.00000 3.12539 D5 -2.87870 -0.00000 0.00000 -0.00001 -0.00001 -2.87871 D6 -0.79971 -0.00000 0.00000 -0.00001 -0.00001 -0.79973 D7 1.32431 0.00000 0.00000 -0.00001 -0.00001 1.32430 D8 3.02913 -0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 -0.00000 0.00000 -0.00000 -0.00000 0.01535 D10 -1.02244 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00001 0.00001 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 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 0.000031 0.000004 NO Predicted change in Energy=-1.968533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575259 2.611109 2 9 0 -3.549016 -0.892819 1.752682 3 9 0 -6.948399 -0.977061 -1.461336 4 8 0 -0.786727 0.285448 -1.240531 5 7 0 -2.176592 2.001768 0.771963 6 7 0 1.562171 -1.048751 0.241941 7 7 0 -1.970230 2.735665 -0.340501 8 7 0 -3.793273 3.475011 0.761730 9 7 0 8.674564 0.822490 -1.718249 10 6 0 -1.503635 -0.190076 -0.129150 11 6 0 -0.871353 -1.552346 0.278022 12 6 0 -1.367123 0.826960 1.029340 13 6 0 -2.977649 -0.400920 -0.488537 14 6 0 -0.777675 -2.496290 -0.923312 15 6 0 0.491062 -1.368077 0.895003 16 6 0 -3.933643 -0.747347 0.463654 17 6 0 -3.427256 -0.257166 -1.801625 18 6 0 2.658348 -0.942777 1.073574 19 6 0 -5.271760 -0.946258 0.173242 20 6 0 -4.761804 -0.448918 -2.146734 21 6 0 -3.273817 2.445883 1.406144 22 6 0 2.401165 -1.189144 2.394513 23 6 0 -5.660466 -0.789942 -1.148818 24 6 0 3.961486 -0.574989 0.488682 25 6 0 -2.963075 3.608049 -0.300670 26 6 0 5.147300 -0.667908 1.228104 27 6 0 4.015788 -0.122130 -0.835244 28 6 0 6.361376 -0.307443 0.665612 29 6 0 5.226200 0.239256 -1.407632 30 6 0 6.402999 0.149068 -0.656886 31 6 0 7.661406 0.522196 -1.245571 32 1 0 -1.530171 -1.985184 1.038817 33 1 0 -0.318864 1.128074 1.100281 34 1 0 -1.690830 0.404722 1.980781 35 1 0 -0.106666 -2.071742 -1.670563 36 1 0 -1.762961 -2.646151 -1.370752 37 1 0 -0.385879 -3.465394 -0.607132 38 1 0 -1.007196 1.226963 -1.351380 39 1 0 -2.700789 0.003005 -2.562550 40 1 0 -5.980661 -1.210174 0.947686 41 1 0 -5.109332 -0.338306 -3.166648 42 1 0 -3.641000 1.995460 2.317878 43 1 0 3.078621 -1.157017 3.234636 44 1 0 -3.084704 4.365026 -1.061730 45 1 0 5.127626 -1.037427 2.247902 46 1 0 3.095215 -0.057290 -1.403585 47 1 0 7.278748 -0.382233 1.238584 48 1 0 5.267646 0.592312 -2.431968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542650 4.240033 6.293559 0.000000 5 N 4.969731 3.350222 6.052370 2.987910 0.000000 6 N 2.561670 5.332062 8.679637 3.081418 4.854373 7 N 5.886812 4.476592 6.310528 2.866059 1.348616 8 N 7.035480 4.485486 5.892180 4.818888 2.187283 9 N 9.349406 12.822073 15.728361 9.488554 11.195509 10 C 3.804278 2.866831 5.660346 1.405436 2.463545 11 C 2.836917 3.127216 6.347189 2.385509 3.818292 12 C 3.566909 2.870804 6.372487 2.404664 1.449709 13 C 4.982552 2.364633 4.128575 2.415933 2.829039 14 C 3.956151 4.172817 6.377724 2.799782 5.006341 15 C 1.746748 4.157369 7.813502 2.987875 4.299694 16 C 5.211776 1.353031 3.584286 3.724781 3.277181 17 C 6.212554 3.612753 3.610054 2.753479 3.645586 18 C 2.536693 6.244601 9.935619 4.328067 5.669034 19 C 6.519911 2.337806 2.341775 4.861211 4.316177 20 C 7.362217 4.107718 2.351574 4.142672 4.605211 21 C 5.809623 3.367900 5.782866 4.225871 1.342880 22 C 1.716805 5.992029 10.115675 5.054763 5.811234 23 C 7.466644 3.589918 1.338451 4.991814 4.860084 24 C 3.983416 7.622752 11.090077 5.126018 6.663026 25 C 7.005416 4.981706 6.184916 4.081605 2.085482 26 C 4.705201 8.715025 12.394942 6.497363 7.808624 27 C 4.970297 8.032284 11.015276 4.836790 6.740892 28 C 6.079880 9.987004 13.495273 7.421609 8.845375 29 C 6.288641 9.395403 12.235324 6.015426 7.915706 30 C 6.759823 10.292432 13.422933 7.214666 8.892890 31 C 8.194243 11.690395 14.688115 8.451451 10.151146 32 H 2.793712 2.403873 6.051799 3.302107 4.047821 33 H 3.273674 3.865684 7.412435 2.531464 2.079010 34 H 3.199744 2.277827 6.434246 3.347907 2.061010 35 H 4.393196 4.995822 6.931912 2.490734 5.181120 36 H 4.824829 4.002500 5.448195 3.092615 5.134732 37 H 3.899071 4.710871 7.070228 3.825009 5.915946 38 H 5.158967 4.537568 6.337799 0.973316 2.544876 39 H 6.411972 4.488120 4.496153 2.343318 3.922857 40 H 6.935426 2.581014 2.606577 5.831135 4.981806 41 H 8.315983 5.190556 2.588100 4.773249 5.439629 42 H 5.661309 2.944496 5.835857 4.871682 2.129410 43 H 2.453881 6.796437 11.073647 6.086768 6.607567 44 H 7.963896 5.981758 6.604976 4.685682 3.126034 45 H 4.432965 8.691966 12.632991 6.992763 8.047776 46 H 4.894653 7.403103 10.085806 3.900452 6.063388 47 H 6.784591 10.851980 14.493277 8.464260 9.762410 48 H 7.113975 9.871699 12.354627 6.178116 8.226081 6 7 8 9 10 6 N 0.000000 7 N 5.209501 0.000000 8 N 7.029608 2.255001 0.000000 9 N 7.611177 10.902755 12.985881 0.000000 10 C 3.205340 2.970242 4.412365 10.351148 0.000000 11 C 2.485347 4.469580 5.834887 10.037404 1.556069 12 C 3.566378 2.425563 3.601388 10.410799 1.547610 13 C 4.643625 3.297722 4.153462 11.780619 1.531774 14 C 2.987987 5.397705 6.898524 10.049430 2.544865 15 C 1.294501 4.942178 6.467518 8.865515 2.532863 16 C 5.508537 4.078361 4.235193 12.891547 2.562598 17 C 5.449510 3.635222 4.542455 12.150171 2.549900 18 C 1.380017 6.079003 7.825440 6.863330 4.397182 19 C 6.835045 4.971980 4.698921 14.184715 3.855128 20 C 6.786622 4.604012 4.979401 13.503187 3.841003 21 C 6.079031 2.198654 1.320684 12.456366 3.526890 22 C 2.314560 6.480241 7.924101 7.766403 4.755468 23 C 7.359870 5.167312 5.032536 14.436664 4.321898 24 C 2.458057 6.843481 8.752905 5.388561 5.513386 25 C 6.515985 1.322263 1.354852 12.050041 4.072485 26 C 3.737740 8.043884 9.864842 4.831550 6.804807 27 C 2.835347 6.651630 8.744781 4.834893 5.564820 28 C 4.874566 8.926837 10.836655 3.508615 7.905936 29 C 4.219616 7.691517 9.824822 3.511105 6.863638 30 C 5.067176 8.769353 10.818426 2.596150 7.931481 31 C 6.471571 9.924062 11.998251 1.157623 9.260222 32 H 3.327837 4.937873 5.917106 10.937141 2.141790 33 H 3.002267 2.717942 4.206453 9.429700 2.157012 34 H 3.964615 3.301471 3.915740 11.013571 2.200145 35 H 2.736640 5.324763 7.090387 9.246018 2.805021 36 H 4.026036 5.483459 6.792516 11.004279 2.764259 37 H 3.218072 6.405809 7.851964 10.085244 3.493645 38 H 3.784072 2.055600 4.157064 9.697148 1.936052 39 H 5.210009 3.597033 4.929420 11.436042 2.718803 40 H 7.577497 5.771709 5.173993 15.033780 4.716348 41 H 7.525434 5.224018 5.630768 13.908310 4.716928 42 H 6.375714 3.225888 2.152639 13.013043 3.915717 43 H 3.356720 7.309273 8.648345 7.730724 5.766030 44 H 7.252723 2.101675 2.149234 12.298819 4.911052 45 H 4.091024 8.444857 10.107088 5.636525 7.095210 46 H 2.457839 5.881282 8.038470 5.657046 4.774017 47 H 5.840958 9.887285 11.734367 3.484612 8.890325 48 H 4.855247 7.832946 10.030449 3.488476 7.194814 11 12 13 14 15 11 C 0.000000 12 C 2.543888 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879077 3.857659 2.487736 0.000000 16 C 3.171767 3.063571 1.393056 3.865568 4.488807 17 C 3.540489 3.665220 1.395353 3.578463 4.884582 18 C 3.669232 4.397538 5.873522 4.266990 2.215828 19 C 4.443186 4.373030 2.449141 4.878713 5.823143 20 C 4.715146 4.820701 2.436212 4.643467 6.139187 21 C 4.798993 2.529501 3.432466 6.006844 5.383482 22 C 3.914182 4.486465 6.153447 4.777197 2.434962 23 C 5.054971 5.078536 2.790128 5.177271 6.507899 24 C 4.935173 5.536411 7.009768 5.305164 3.583005 25 C 5.598202 3.471375 4.013395 6.513572 6.174344 26 C 6.157034 6.686691 8.308606 6.563299 4.720354 27 C 5.212392 5.775222 7.007574 5.349924 4.119446 28 C 7.349311 7.819774 9.410535 7.634249 5.969769 29 C 6.575061 7.053803 8.279958 6.615459 5.505195 30 C 7.528948 7.979831 9.398265 7.657087 6.297705 31 C 8.912521 9.315709 10.705827 8.968455 7.718096 32 H 1.095536 2.816883 2.633989 2.162736 2.118227 33 H 2.857622 1.092954 3.454171 4.176296 2.632278 34 H 2.720487 1.090097 2.898706 4.205173 3.013700 35 H 2.156734 4.157006 3.525815 1.090357 2.726638 36 H 2.170214 4.240239 2.700895 1.092451 3.442054 37 H 2.163084 4.697359 4.015263 1.092078 2.724734 38 H 3.224588 2.440774 2.697626 3.754802 3.745030 39 H 3.719516 3.919086 2.131041 3.554145 4.901270 40 H 5.164355 5.043938 3.425743 5.676777 6.473864 41 H 5.594649 5.741801 3.423488 5.334107 6.994415 42 H 4.941547 2.862907 3.749485 6.235364 5.514698 43 H 4.949763 5.344543 7.149273 5.826938 3.494838 44 H 6.458262 4.454275 4.801484 7.240111 7.034442 45 H 6.335086 6.866047 8.578387 6.859844 4.841218 46 H 4.560335 5.158826 6.151021 4.602027 3.712584 47 H 8.289511 8.732527 10.400816 8.605171 6.867504 48 H 7.044921 7.487047 8.529263 6.954237 6.142281 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623031 6.765456 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394168 4.197595 6.839898 4.125342 4.818394 22 C 6.637258 7.242006 1.368108 7.991672 8.513459 23 C 2.363006 2.386888 8.611913 1.386856 1.385542 24 C 7.897050 7.742094 1.474970 9.246090 9.113567 25 C 4.527214 4.172315 7.361994 5.127994 4.806491 26 C 9.113409 9.103349 2.508847 10.476021 10.470331 27 C 8.079078 7.506733 2.481873 9.378421 8.881043 28 C 10.306392 10.094904 3.779219 11.661061 11.474076 29 C 9.400948 8.676633 3.761310 10.682311 10.038928 30 C 10.435772 9.905017 4.267204 11.755375 11.279630 31 C 11.788908 11.129915 5.705714 13.093363 12.493650 32 H 2.764007 3.827935 4.316423 3.978452 4.790751 33 H 4.121786 4.472364 3.626697 5.449167 5.724484 34 H 2.942643 4.214246 4.642642 4.232659 5.214974 35 H 4.577626 3.786315 4.055878 5.598618 4.952838 36 H 3.417947 2.943260 5.331433 4.193474 3.797768 37 H 4.595758 4.579248 4.296008 5.552195 5.533373 38 H 3.969426 2.874378 4.901468 5.023332 4.187868 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644063 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323669 4.700033 7.061396 3.989053 5.211904 43 H 7.551028 8.276479 2.211949 8.896371 9.535870 44 H 5.402208 4.693553 8.106475 5.875210 5.211904 45 H 9.239821 9.497025 2.735935 10.604704 10.837896 46 H 7.305314 6.537661 2.666694 8.560544 7.901796 47 H 11.245067 11.130006 4.657203 12.608264 12.507586 48 H 9.738739 8.759010 4.631821 10.965099 10.087387 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763873 8.815013 0.000000 24 C 7.894113 2.538500 9.762662 0.000000 25 C 2.088158 7.684539 5.228536 8.128371 0.000000 26 C 8.980122 3.028771 11.066727 1.400548 9.295113 27 C 8.047165 3.765217 9.704339 1.400289 7.931238 28 C 10.048190 4.410189 12.167565 2.421230 10.159240 29 C 9.221542 4.947470 10.938269 2.420434 8.924032 30 C 10.157373 5.207353 12.109951 2.792413 9.990735 31 C 11.415396 6.621860 13.386685 4.230940 11.103824 32 H 4.775939 4.234028 4.824281 5.696454 5.927200 33 H 3.249911 3.800407 6.104910 4.647136 3.886488 34 H 2.646204 4.410896 5.194191 5.927468 4.133392 35 H 6.317112 4.857267 5.723628 4.842775 6.503514 36 H 5.993551 5.800003 4.322651 6.365257 6.457582 37 H 6.880165 4.686022 5.939085 5.334307 7.534550 38 H 3.771906 5.611258 5.075614 5.596487 3.255614 39 H 4.695375 7.212740 3.374476 7.350510 4.263946 40 H 4.572083 8.505807 2.162047 9.972985 5.820609 41 H 5.659616 9.383922 2.139944 9.782494 5.328599 42 H 1.081186 6.830471 4.884126 8.231097 3.149098 43 H 7.528462 1.079716 9.783714 2.942529 8.467959 44 H 3.131976 8.537515 5.763317 8.743930 1.080287 45 H 9.133797 2.734612 11.312908 2.160692 9.671355 46 H 7.397636 4.023475 8.789973 2.144554 7.166171 47 H 10.926250 5.077213 13.163934 3.406426 11.098945 48 H 9.545859 5.889416 11.089668 3.405707 9.021190 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808792 6.143349 8.076546 7.522087 8.388422 33 H 5.755071 4.909020 6.846550 6.150395 7.016376 34 H 6.962548 6.385380 8.189925 7.704157 8.516615 35 H 6.162563 4.636095 7.099720 5.818016 6.952358 36 H 7.643245 6.328617 8.696043 7.561435 8.660586 37 H 6.466072 5.532100 7.557643 6.772050 7.691273 38 H 6.937009 5.226550 7.792208 6.311415 7.520318 39 H 8.741377 6.936256 9.624979 8.014163 9.302250 40 H 11.144694 10.212330 12.378221 11.543055 12.560941 41 H 11.163376 9.420721 12.093977 10.500044 11.792803 42 H 9.247451 8.547092 10.396195 9.777061 10.636743 43 H 2.923154 4.302697 4.254191 5.302106 5.282167 44 H 9.916635 8.402550 10.679143 9.285082 10.390126 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339953 3.341170 0.000000 34 H 9.893810 2.573861 1.783483 0.000000 35 H 8.200736 3.061796 4.238092 4.687725 0.000000 36 H 9.943479 2.509400 4.736685 4.532748 1.778523 37 H 9.003736 2.491901 4.900989 4.835079 1.775137 38 H 8.697848 4.037875 2.548376 3.499534 3.434281 39 H 10.458445 4.277042 4.511726 4.671536 3.439432 40 H 13.925425 4.518386 6.127531 4.698704 6.488555 41 H 12.943057 5.762684 6.580693 6.223686 5.501793 42 H 11.942071 4.683709 3.643005 2.539142 6.703828 43 H 6.625249 5.171890 4.617361 5.172896 5.919777 44 H 11.414027 6.866880 4.775146 5.184956 7.118382 45 H 4.588771 6.832744 5.972494 6.974417 6.619818 46 H 4.605527 5.574611 4.396631 5.879934 3.792273 47 H 2.671225 8.955803 7.747507 9.034572 8.115535 48 H 2.672554 8.056063 6.631208 8.241841 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791467 0.000000 39 H 3.052529 4.605677 2.415214 0.000000 40 H 5.022567 6.229371 5.996724 4.954909 0.000000 41 H 4.444051 6.216172 4.751082 2.506493 4.295010 42 H 6.219130 6.998030 4.581590 5.354666 4.198515 43 H 6.846023 5.664853 6.588537 8.267684 9.343638 44 H 7.141365 8.294925 3.774569 4.628938 6.595997 45 H 7.947505 6.666707 7.464472 9.247001 11.185457 46 H 5.505011 4.936347 4.299047 5.911048 9.446118 47 H 9.679176 8.465167 8.829173 10.685887 13.288417 48 H 7.813018 7.194258 6.398757 7.991263 11.882568 41 42 43 44 45 41 H 0.000000 42 H 6.138606 0.000000 43 H 10.425416 7.478761 0.000000 44 H 5.536346 4.164860 9.324071 0.000000 45 H 11.601785 9.278583 2.277360 10.372199 0.000000 46 H 8.396543 7.964902 4.766841 7.606914 4.292403 47 H 13.148099 11.227609 4.714401 11.628802 2.464818 48 H 10.444495 10.192833 6.321581 9.266751 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890462 0.0620361 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5948036873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2306 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3376 2495. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000224 -0.000002796 -0.000001737 2 9 -0.000000051 -0.000002338 -0.000001067 3 9 -0.000000041 0.000001221 -0.000001410 4 8 -0.000000046 0.000001370 0.000000270 5 7 -0.000000389 -0.000001014 0.000002225 6 7 -0.000000064 -0.000000077 -0.000000852 7 7 -0.000000261 -0.000000101 0.000003250 8 7 -0.000000714 -0.000001225 0.000003700 9 7 -0.000000185 0.000002761 0.000001575 10 6 -0.000000098 0.000000037 0.000000076 11 6 0.000000031 -0.000000253 -0.000001556 12 6 -0.000000050 -0.000001233 0.000000965 13 6 -0.000000131 0.000000277 -0.000000758 14 6 0.000000205 0.000000946 -0.000002813 15 6 0.000000296 -0.000001194 -0.000001474 16 6 0.000000240 -0.000000633 -0.000000955 17 6 0.000000240 0.000001710 -0.000000290 18 6 -0.000000182 -0.000000957 -0.000000942 19 6 -0.000000092 -0.000000641 -0.000001259 20 6 0.000000168 0.000002155 -0.000000705 21 6 0.000000142 -0.000002181 0.000002639 22 6 0.000000042 -0.000002922 -0.000001000 23 6 0.000000284 0.000000883 -0.000000969 24 6 0.000000006 -0.000000313 -0.000000370 25 6 0.000000187 0.000000377 0.000004336 26 6 0.000000206 -0.000001057 -0.000000405 27 6 0.000000066 0.000001240 0.000000041 28 6 -0.000000198 -0.000000356 0.000000100 29 6 0.000000176 0.000001919 0.000000824 30 6 0.000000013 0.000001309 0.000000527 31 6 0.000000098 0.000001696 0.000001180 32 1 0.000000121 -0.000001314 -0.000002178 33 1 -0.000000124 -0.000001380 0.000001440 34 1 -0.000000151 -0.000002371 0.000000457 35 1 0.000000247 0.000001884 -0.000002267 36 1 0.000000317 0.000001412 -0.000002977 37 1 0.000000277 0.000000660 -0.000003878 38 1 0.000000038 0.000001419 0.000001493 39 1 0.000000134 0.000002744 0.000000043 40 1 0.000000029 -0.000001515 -0.000001522 41 1 0.000000171 0.000003273 -0.000000554 42 1 -0.000000378 -0.000002840 0.000002160 43 1 -0.000000059 -0.000003473 -0.000001013 44 1 -0.000000314 0.000001067 0.000004954 45 1 -0.000000046 -0.000002252 -0.000000735 46 1 0.000000096 0.000001804 0.000000212 47 1 -0.000000063 -0.000000904 0.000000128 48 1 0.000000031 0.000003177 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000132 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.05D-11 DEPred=-1.97D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.55088578D-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= 2.97915131D-03 Quartic linear search produced a step of -0.67898. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 -0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 -0.00000 0.00000 2.49573 R14 2.56030 0.00000 -0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 0.00000 -0.00000 2.84766 R21 2.07026 0.00000 -0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 -0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 0.00000 -0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.633519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575293 2.611109 2 9 0 -3.549013 -0.892823 1.752687 3 9 0 -6.948407 -0.977031 -1.461319 4 8 0 -0.786725 0.285425 -1.240536 5 7 0 -2.176570 2.001763 0.771950 6 7 0 1.562165 -1.048762 0.241944 7 7 0 -1.970188 2.735661 -0.340509 8 7 0 -3.793241 3.475017 0.761697 9 7 0 8.674539 0.822554 -1.718242 10 6 0 -1.503633 -0.190091 -0.129150 11 6 0 -0.871358 -1.552363 0.278025 12 6 0 -1.367114 0.826948 1.029335 13 6 0 -2.977649 -0.400926 -0.488534 14 6 0 -0.777684 -2.496311 -0.923306 15 6 0 0.491059 -1.368097 0.895005 16 6 0 -3.933643 -0.747346 0.463660 17 6 0 -3.427259 -0.257165 -1.801620 18 6 0 2.658343 -0.942792 1.073575 19 6 0 -5.271763 -0.946245 0.173253 20 6 0 -4.761811 -0.448905 -2.146724 21 6 0 -3.273801 2.445884 1.406116 22 6 0 2.401164 -1.189174 2.394512 23 6 0 -5.660472 -0.789923 -1.148806 24 6 0 3.961478 -0.574991 0.488683 25 6 0 -2.963026 3.608053 -0.300690 26 6 0 5.147293 -0.667905 1.228104 27 6 0 4.015775 -0.122123 -0.835240 28 6 0 6.361365 -0.307425 0.665613 29 6 0 5.226183 0.239279 -1.407626 30 6 0 6.402983 0.149096 -0.656882 31 6 0 7.661385 0.522243 -1.245564 32 1 0 -1.530176 -1.985196 1.038822 33 1 0 -0.318852 1.128053 1.100278 34 1 0 -1.690828 0.404718 1.980777 35 1 0 -0.106673 -2.071767 -1.670558 36 1 0 -1.762971 -2.646168 -1.370745 37 1 0 -0.385893 -3.465415 -0.607123 38 1 0 -1.007180 1.226943 -1.351383 39 1 0 -2.700793 0.003003 -2.562546 40 1 0 -5.980663 -1.210157 0.947699 41 1 0 -5.109341 -0.338288 -3.166636 42 1 0 -3.641001 1.995462 2.317844 43 1 0 3.078622 -1.157052 3.234634 44 1 0 -3.084639 4.365032 -1.061750 45 1 0 5.127624 -1.037430 2.247899 46 1 0 3.095200 -0.057287 -1.403579 47 1 0 7.278739 -0.382210 1.238584 48 1 0 5.267624 0.592343 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429343 0.000000 3 F 8.723043 4.678976 0.000000 4 O 4.542657 4.240034 6.293558 0.000000 5 N 4.969744 3.350235 6.052367 2.987907 0.000000 6 N 2.561670 5.332055 8.679637 3.081410 4.854354 7 N 5.886819 4.476612 6.310544 2.866058 1.348616 8 N 7.035496 4.485502 5.892164 4.818877 2.187283 9 N 9.349406 12.822054 15.728349 9.488531 11.195452 10 C 3.804284 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127213 6.347193 2.385509 3.818292 12 C 3.566920 2.870808 6.372483 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829039 14 C 3.956145 4.172814 6.377735 2.799780 5.006340 15 C 1.746748 4.157365 7.813505 2.987876 4.299691 16 C 5.211778 1.353031 3.584286 3.724781 3.277187 17 C 6.212559 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244594 9.935618 4.328062 5.669018 19 C 6.519914 2.337805 2.341775 4.861211 4.316180 20 C 7.362222 4.107718 2.351574 4.142671 4.605204 21 C 5.809642 3.367910 5.782842 4.225861 1.342880 22 C 1.716806 5.992026 10.115678 5.054766 5.811233 23 C 7.466648 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622742 11.090074 5.126007 6.662997 25 C 7.005426 4.981728 6.184927 4.081599 2.085482 26 C 4.705202 8.715017 12.394940 6.497353 7.808596 27 C 4.970297 8.032270 11.015268 4.836772 6.740852 28 C 6.079880 9.986992 13.495268 7.421595 8.845337 29 C 6.288640 9.395387 12.235315 6.015406 7.915658 30 C 6.759823 10.292417 13.422925 7.214648 8.892843 31 C 8.194243 11.690379 14.688104 8.451431 10.151094 32 H 2.793710 2.403868 6.051804 3.302107 4.047825 33 H 3.273682 3.865684 7.412433 2.531469 2.079010 34 H 3.199761 2.277825 6.434236 3.347908 2.061010 35 H 4.393190 4.995820 6.931923 2.490732 5.181116 36 H 4.824825 4.002499 5.448209 3.092612 5.134732 37 H 3.899062 4.710867 7.070241 3.825007 5.915945 38 H 5.158970 4.537573 6.337805 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922846 40 H 6.935427 2.581013 2.606577 5.831134 4.981811 41 H 8.315989 5.190557 2.588100 4.773247 5.439619 42 H 5.661334 2.944495 5.835814 4.871671 2.129410 43 H 2.453881 6.796435 11.073650 6.086772 6.607569 44 H 7.963904 5.981784 6.604998 4.685677 3.126034 45 H 4.432967 8.691961 12.632992 6.992757 8.047756 46 H 4.894652 7.403088 10.085798 3.900433 6.063347 47 H 6.784592 10.851969 14.493273 8.464247 9.762373 48 H 7.113974 9.871680 12.354614 6.178093 8.226027 6 7 8 9 10 6 N 0.000000 7 N 5.209475 0.000000 8 N 7.029587 2.255001 0.000000 9 N 7.611176 10.902675 12.985807 0.000000 10 C 3.205331 2.970248 4.412361 10.351128 0.000000 11 C 2.485347 4.469582 5.834885 10.037402 1.556069 12 C 3.566364 2.425563 3.601387 10.410762 1.547609 13 C 4.643620 3.297737 4.153456 11.780601 1.531774 14 C 2.987992 5.397708 6.898520 10.049443 2.544865 15 C 1.294501 4.942172 6.467515 8.865515 2.532862 16 C 5.508532 4.078381 4.235196 12.891530 2.562598 17 C 5.449508 3.635232 4.542435 12.150155 2.549900 18 C 1.380016 6.078976 7.825423 6.863330 4.397176 19 C 6.835042 4.972000 4.698920 14.184700 3.855128 20 C 6.786622 4.604023 4.979377 13.503173 3.841003 21 C 6.079015 2.198654 1.320684 12.456309 3.526883 22 C 2.314560 6.480231 7.924104 7.766403 4.755469 23 C 7.359869 5.167328 5.032522 14.436650 4.321898 24 C 2.458056 6.843437 8.752872 5.388561 5.513375 25 C 6.515960 1.322263 1.354851 12.049953 4.072487 26 C 3.737741 8.043839 9.864811 4.831550 6.804798 27 C 2.835346 6.651574 8.744733 4.834892 5.564805 28 C 4.874566 8.926781 10.836611 3.508616 7.905923 29 C 4.219615 7.691450 9.824763 3.511104 6.863620 30 C 5.067176 8.769287 10.818369 2.596150 7.931465 31 C 6.471570 9.923988 11.998185 1.157623 9.260203 32 H 3.327837 4.937880 5.917109 10.937142 2.141790 33 H 3.002247 2.717937 4.206454 9.429658 2.157012 34 H 3.964607 3.301471 3.915742 11.013544 2.200144 35 H 2.736645 5.324761 7.090378 9.246029 2.805021 36 H 4.026040 5.483467 6.792512 11.004290 2.764259 37 H 3.218083 6.405812 7.851961 10.085271 3.493645 38 H 3.784053 2.055597 4.157052 9.697102 1.936053 39 H 5.210008 3.597034 4.929393 11.436026 2.718803 40 H 7.577493 5.771731 5.173999 15.033765 4.716348 41 H 7.525436 5.224025 5.630738 13.908298 4.716928 42 H 6.375704 3.225888 2.152638 13.013002 3.915707 43 H 3.356720 7.309265 8.648352 7.730724 5.766032 44 H 7.252695 2.101676 2.149233 12.298715 4.911056 45 H 4.091025 8.444822 10.107068 5.636525 7.095205 46 H 2.457837 5.881227 8.038421 5.657044 4.774000 47 H 5.840958 9.887229 11.734324 3.484613 8.890313 48 H 4.855246 7.832873 10.030380 3.488475 7.194794 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879075 3.857659 2.487735 0.000000 16 C 3.171767 3.063571 1.393056 3.865570 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397527 5.873518 4.266993 2.215827 19 C 4.443188 4.373028 2.449141 4.878718 5.823143 20 C 4.715151 4.820697 2.436212 4.643478 6.139191 21 C 4.798990 2.529501 3.432453 6.006838 5.383480 22 C 3.914182 4.486466 6.153448 4.777196 2.434962 23 C 5.054975 5.078533 2.790128 5.177280 6.507901 24 C 4.935173 5.536391 7.009760 5.305170 3.583005 25 C 5.598203 3.471375 4.013403 6.513572 6.174338 26 C 6.157034 6.686673 8.308599 6.563306 4.720354 27 C 5.212390 5.775194 7.007561 5.349932 4.119444 28 C 7.349311 7.819749 9.410525 7.634258 5.969769 29 C 6.575059 7.053771 8.279943 6.615469 5.505194 30 C 7.528947 7.979800 9.398251 7.657097 6.297704 31 C 8.912520 9.315675 10.705811 8.968467 7.718096 32 H 1.095536 2.816884 2.633991 2.162736 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632272 34 H 2.720489 1.090097 2.898701 4.205175 3.013702 35 H 2.156734 4.157004 3.525818 1.090357 2.726637 36 H 2.170214 4.240239 2.700899 1.092451 3.442054 37 H 2.163084 4.697358 4.015266 1.092078 2.724735 38 H 3.224587 2.440771 2.697631 3.754802 3.745024 39 H 3.719521 3.919081 2.131040 3.554156 4.901274 40 H 5.164356 5.043937 3.425743 5.676781 6.473863 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941543 2.862908 3.749462 6.235355 5.514700 43 H 4.949763 5.344546 7.149275 5.826935 3.494838 44 H 6.458264 4.454275 4.801498 7.240113 7.034435 45 H 6.335088 6.866034 8.578384 6.859850 4.841219 46 H 4.560332 5.158797 6.151008 4.602035 3.712582 47 H 8.289511 8.732503 10.400807 8.605180 6.867504 48 H 7.044919 7.487012 8.529245 6.954248 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623026 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394162 4.197570 6.839887 4.125330 4.818366 22 C 6.637257 7.242009 1.368108 7.991672 8.513462 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897042 7.742089 1.474970 9.246083 9.113563 25 C 4.527232 4.172315 7.361969 5.128013 4.806493 26 C 9.113402 9.103345 2.508848 10.476016 10.470328 27 C 8.079065 7.506723 2.481873 9.378411 8.881035 28 C 10.306382 10.094896 3.779219 11.661054 11.474070 29 C 9.400934 8.676621 3.761310 10.682298 10.038918 30 C 10.435759 9.905006 4.267204 11.755364 11.279621 31 C 11.788893 11.129902 5.705714 13.093350 12.493639 32 H 2.764007 3.827940 4.316423 3.978454 4.790757 33 H 4.121786 4.472363 3.626679 5.449166 5.724482 34 H 2.942637 4.214239 4.642638 4.232651 5.214966 35 H 4.577628 3.786324 4.055880 5.598624 4.952850 36 H 3.417951 2.943272 5.331435 4.193482 3.797782 37 H 4.595760 4.579258 4.296015 5.552200 5.533386 38 H 3.969432 2.874383 4.901452 5.023338 4.187874 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644059 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323647 4.699999 7.061394 3.989022 5.211862 43 H 7.551028 8.276482 2.211950 8.896372 9.535873 44 H 5.402231 4.693560 8.106445 5.875237 5.211916 45 H 9.239817 9.497024 2.735936 10.604703 10.837896 46 H 7.305300 6.537650 2.666694 8.560532 7.901787 47 H 11.245058 11.129999 4.657203 12.608257 12.507581 48 H 9.738722 8.758995 4.631821 10.965083 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811447 0.000000 23 C 4.763850 8.815014 0.000000 24 C 7.894089 2.538500 9.762657 0.000000 25 C 2.088158 7.684532 5.228547 8.128328 0.000000 26 C 8.980101 3.028771 11.066724 1.400548 9.295069 27 C 8.047128 3.765218 9.704330 1.400289 7.931180 28 C 10.048159 4.410189 12.167558 2.421230 10.159182 29 C 9.221496 4.947471 10.938258 2.420434 8.923961 30 C 10.157330 5.207353 12.109942 2.792413 9.990665 31 C 11.415346 6.621860 13.386673 4.230940 11.103744 32 H 4.775940 4.234027 4.824286 5.696455 5.927207 33 H 3.249914 3.800404 6.104908 4.647110 3.886485 34 H 2.646205 4.410903 5.194182 5.927456 4.133392 35 H 6.317104 4.857264 5.723638 4.842779 6.503510 36 H 5.993544 5.800001 4.322663 6.365262 6.457587 37 H 6.880161 4.686020 5.939096 5.334320 7.534552 38 H 3.771895 5.611253 5.075619 5.596460 3.255607 39 H 4.695348 7.212744 3.374477 7.350505 4.263936 40 H 4.572077 8.505806 2.162048 9.972978 5.820632 41 H 5.659583 9.383926 2.139944 9.782492 5.328595 42 H 1.081186 6.830486 4.884085 8.231084 3.149098 43 H 7.528474 1.079716 9.783716 2.942529 8.467954 44 H 3.131976 8.537505 5.763338 8.743880 1.080287 45 H 9.133785 2.734613 11.312908 2.160692 9.671320 46 H 7.397597 4.023475 8.789963 2.144554 7.166113 47 H 10.926220 5.077213 13.163929 3.406425 11.098887 48 H 9.545805 5.889417 11.089654 3.405707 9.021109 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438528 32 H 6.808795 6.143348 8.076548 7.522086 8.388423 33 H 5.755045 4.908987 6.846520 6.150359 7.016341 34 H 6.962538 6.385361 8.189910 7.704134 8.516594 35 H 6.162567 4.636103 7.099726 5.818025 6.952367 36 H 7.643251 6.328623 8.696051 7.561443 8.660595 37 H 6.466086 5.532117 7.557662 6.772072 7.691294 38 H 6.936983 5.226515 7.792176 6.311375 7.520279 39 H 8.741373 6.936247 9.624972 8.014150 9.302238 40 H 11.144688 10.212319 12.378213 11.543042 12.560929 41 H 11.163375 9.420715 12.093973 10.500036 11.792795 42 H 9.247442 8.547065 10.396177 9.777027 10.636714 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916582 8.402485 10.679075 9.285000 10.390044 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339914 3.341167 0.000000 34 H 9.893785 2.573864 1.783483 0.000000 35 H 8.200746 3.061796 4.238089 4.687725 0.000000 36 H 9.943489 2.509401 4.736684 4.532748 1.778523 37 H 9.003761 2.491901 4.900986 4.835081 1.775137 38 H 8.697805 4.037876 2.548374 3.499531 3.434279 39 H 10.458431 4.277047 4.511724 4.671529 3.439443 40 H 13.925412 4.518387 6.127529 4.698697 6.488559 41 H 12.943048 5.762691 6.580691 6.223677 5.501808 42 H 11.942035 4.683707 3.643013 2.539145 6.703818 43 H 6.625249 5.171889 4.617360 5.172904 5.919774 44 H 11.413933 6.866888 4.775142 5.184956 7.118379 45 H 4.588771 6.832747 5.972475 6.974413 6.619821 46 H 4.605526 5.574609 4.396599 5.879913 3.792282 47 H 2.671225 8.955805 7.747477 9.034558 8.115542 48 H 2.672553 8.056061 6.631169 8.241814 6.046510 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946211 4.791466 0.000000 39 H 3.052541 4.605688 2.415217 0.000000 40 H 5.022573 6.229375 5.996730 4.954909 0.000000 41 H 4.444067 6.216188 4.751086 2.506493 4.295010 42 H 6.219117 6.998024 4.581578 5.354632 4.198489 43 H 6.846022 5.664849 6.588533 8.267688 9.343637 44 H 7.141374 8.294928 3.774564 4.628934 6.596027 45 H 7.947510 6.666719 7.464452 9.246999 11.185455 46 H 5.505016 4.936364 4.299011 5.911038 9.446105 47 H 9.679184 8.465185 8.829142 10.685880 13.288410 48 H 7.813027 7.194281 6.398713 7.991248 11.882553 41 42 43 44 45 41 H 0.000000 42 H 6.138561 0.000000 43 H 10.425420 7.478783 0.000000 44 H 5.536352 4.164860 9.324061 0.000000 45 H 11.601787 9.278584 2.277359 10.372157 0.000000 46 H 8.396537 7.964871 4.766842 7.606850 4.292403 47 H 13.148095 11.227593 4.714401 11.628733 2.464817 48 H 10.444483 10.192790 6.321582 9.266658 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890454 0.0620364 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5957856920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2256 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3235 505. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000044 -0.000002943 -0.000001635 2 9 -0.000000027 -0.000002282 -0.000001072 3 9 0.000000156 0.000001149 -0.000001372 4 8 0.000000081 0.000001353 0.000000403 5 7 -0.000000242 -0.000001151 0.000002319 6 7 0.000000097 -0.000000208 -0.000000999 7 7 -0.000000174 0.000000177 0.000002991 8 7 -0.000000177 -0.000001178 0.000003939 9 7 0.000000032 0.000002517 0.000001537 10 6 0.000000013 0.000000060 -0.000000169 11 6 0.000000081 -0.000000401 -0.000001705 12 6 -0.000000104 -0.000001356 0.000000971 13 6 0.000000065 0.000000369 -0.000000453 14 6 0.000000214 0.000000980 -0.000002767 15 6 0.000000021 -0.000000994 -0.000001399 16 6 -0.000000005 -0.000000814 -0.000000922 17 6 0.000000062 0.000001782 -0.000000438 18 6 0.000000010 -0.000001051 -0.000000803 19 6 0.000000013 -0.000000606 -0.000001285 20 6 0.000000134 0.000002091 -0.000000632 21 6 -0.000000310 -0.000001730 0.000002769 22 6 -0.000000061 -0.000002596 -0.000001120 23 6 0.000000129 0.000000897 -0.000001068 24 6 -0.000000003 -0.000000300 -0.000000326 25 6 -0.000000333 0.000000130 0.000004166 26 6 -0.000000055 -0.000001043 -0.000000363 27 6 0.000000043 0.000001195 0.000000232 28 6 -0.000000046 -0.000000347 0.000000191 29 6 -0.000000000 0.000001927 0.000000648 30 6 -0.000000024 0.000001168 0.000000632 31 6 0.000000111 0.000002014 0.000001093 32 1 0.000000057 -0.000001321 -0.000002211 33 1 -0.000000122 -0.000001287 0.000001403 34 1 -0.000000151 -0.000002420 0.000000514 35 1 0.000000233 0.000001892 -0.000002258 36 1 0.000000251 0.000001418 -0.000003005 37 1 0.000000272 0.000000650 -0.000003864 38 1 -0.000000039 0.000001467 0.000001473 39 1 0.000000137 0.000002734 -0.000000010 40 1 0.000000036 -0.000001528 -0.000001583 41 1 0.000000194 0.000003240 -0.000000531 42 1 -0.000000252 -0.000002920 0.000002200 43 1 -0.000000108 -0.000003498 -0.000001037 44 1 -0.000000252 0.000000960 0.000004953 45 1 -0.000000053 -0.000002203 -0.000000776 46 1 0.000000078 0.000001793 0.000000215 47 1 -0.000000031 -0.000000905 0.000000093 48 1 0.000000091 0.000003120 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.86D-11 DEPred=-4.63D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.41696460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 -0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 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2.11151 A59 2.24973 -0.00000 0.00000 0.00000 0.00000 2.24973 A60 2.06749 -0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 0.00000 0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A64 2.08268 0.00000 0.00000 0.00000 0.00000 2.08268 A65 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 0.00000 0.00000 -0.00000 -0.00000 2.00307 A67 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 -0.00000 0.00000 0.00000 0.00000 2.15585 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.270166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575270 2.611109 2 9 0 -3.549015 -0.892822 1.752683 3 9 0 -6.948401 -0.977053 -1.461332 4 8 0 -0.786726 0.285441 -1.240533 5 7 0 -2.176585 2.001765 0.771960 6 7 0 1.562169 -1.048755 0.241941 7 7 0 -1.970218 2.735662 -0.340504 8 7 0 -3.793260 3.475015 0.761724 9 7 0 8.674555 0.822511 -1.718246 10 6 0 -1.503635 -0.190081 -0.129150 11 6 0 -0.871355 -1.552352 0.278022 12 6 0 -1.367120 0.826955 1.029338 13 6 0 -2.977649 -0.400921 -0.488537 14 6 0 -0.777678 -2.496297 -0.923311 15 6 0 0.491061 -1.368084 0.895003 16 6 0 -3.933643 -0.747348 0.463655 17 6 0 -3.427257 -0.257164 -1.801624 18 6 0 2.658346 -0.942782 1.073574 19 6 0 -5.271761 -0.946255 0.173244 20 6 0 -4.761806 -0.448913 -2.146731 21 6 0 -3.273809 2.445885 1.406139 22 6 0 2.401164 -1.189154 2.394512 23 6 0 -5.660468 -0.789936 -1.148815 24 6 0 3.961483 -0.574990 0.488682 25 6 0 -2.963058 3.608051 -0.300673 26 6 0 5.147296 -0.667902 1.228106 27 6 0 4.015785 -0.122133 -0.835245 28 6 0 6.361371 -0.307432 0.665614 29 6 0 5.226195 0.239258 -1.407632 30 6 0 6.402994 0.149076 -0.656885 31 6 0 7.661399 0.522211 -1.245568 32 1 0 -1.530173 -1.985188 1.038817 33 1 0 -0.318860 1.128066 1.100280 34 1 0 -1.690830 0.404719 1.980780 35 1 0 -0.106669 -2.071749 -1.670562 36 1 0 -1.762964 -2.646156 -1.370751 37 1 0 -0.385883 -3.465400 -0.607131 38 1 0 -1.007191 1.226957 -1.351381 39 1 0 -2.700791 0.003007 -2.562549 40 1 0 -5.980661 -1.210171 0.947689 41 1 0 -5.109335 -0.338299 -3.166644 42 1 0 -3.640996 1.995463 2.317872 43 1 0 3.078621 -1.157028 3.234635 44 1 0 -3.084683 4.365029 -1.061734 45 1 0 5.127624 -1.037418 2.247905 46 1 0 3.095211 -0.057299 -1.403587 47 1 0 7.278743 -0.382216 1.238587 48 1 0 5.267640 0.592312 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429341 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542652 4.240033 6.293559 0.000000 5 N 4.969734 3.350227 6.052370 2.987909 0.000000 6 N 2.561670 5.332059 8.679636 3.081415 4.854367 7 N 5.886813 4.476597 6.310532 2.866058 1.348616 8 N 7.035483 4.485494 5.892182 4.818885 2.187283 9 N 9.349406 12.822066 15.728357 9.488546 11.195490 10 C 3.804280 2.866831 5.660346 1.405436 2.463544 11 C 2.836917 3.127214 6.347189 2.385509 3.818291 12 C 3.566911 2.870805 6.372486 2.404664 1.449709 13 C 4.982553 2.364633 4.128575 2.415933 2.829039 14 C 3.956149 4.172815 6.377727 2.799782 5.006341 15 C 1.746748 4.157367 7.813502 2.987875 4.299692 16 C 5.211776 1.353031 3.584286 3.724781 3.277183 17 C 6.212555 3.612753 3.610054 2.753479 3.645583 18 C 2.536693 6.244598 9.935618 4.328065 5.669028 19 C 6.519911 2.337806 2.341775 4.861211 4.316179 20 C 7.362218 4.107718 2.351574 4.142672 4.605209 21 C 5.809626 3.367907 5.782864 4.225869 1.342880 22 C 1.716806 5.992027 10.115675 5.054763 5.811233 23 C 7.466644 3.589917 1.338451 4.991814 4.860084 24 C 3.983416 7.622748 11.090076 5.126014 6.663017 25 C 7.005418 4.981714 6.184922 4.081604 2.085482 26 C 4.705202 8.715021 12.394940 6.497358 7.808612 27 C 4.970297 8.032280 11.015273 4.836785 6.740882 28 C 6.079880 9.986999 13.495270 7.421603 8.845360 29 C 6.288641 9.395398 12.235321 6.015420 7.915693 30 C 6.759823 10.292426 13.422930 7.214660 8.892875 31 C 8.194243 11.690389 14.688111 8.451444 10.151129 32 H 2.793712 2.403870 6.051800 3.302107 4.047822 33 H 3.273675 3.865684 7.412435 2.531466 2.079010 34 H 3.199748 2.277826 6.434243 3.347908 2.061010 35 H 4.393194 4.995821 6.931915 2.490733 5.181118 36 H 4.824828 4.002499 5.448199 3.092614 5.134732 37 H 3.899069 4.710868 7.070231 3.825008 5.915945 38 H 5.158968 4.537570 6.337802 0.973316 2.544874 39 H 6.411974 4.488120 4.496153 2.343318 3.922853 40 H 6.935425 2.581014 2.606577 5.831135 4.981809 41 H 8.315984 5.190556 2.588100 4.773249 5.439626 42 H 5.661315 2.944502 5.835851 4.871681 2.129410 43 H 2.453881 6.796436 11.073647 6.086769 6.607566 44 H 7.963897 5.981767 6.604986 4.685681 3.126034 45 H 4.432966 8.691962 12.632991 6.992760 8.047764 46 H 4.894653 7.403099 10.085803 3.900448 6.063380 47 H 6.784591 10.851974 14.493275 8.464254 9.762394 48 H 7.113975 9.871694 12.354623 6.178110 8.226068 6 7 8 9 10 6 N 0.000000 7 N 5.209493 0.000000 8 N 7.029601 2.255001 0.000000 9 N 7.611177 10.902730 12.985856 0.000000 10 C 3.205337 2.970243 4.412365 10.351141 0.000000 11 C 2.485347 4.469579 5.834888 10.037403 1.556069 12 C 3.566373 2.425563 3.601388 10.410787 1.547609 13 C 4.643623 3.297724 4.153463 11.780613 1.531774 14 C 2.987988 5.397704 6.898525 10.049434 2.544865 15 C 1.294501 4.942176 6.467517 8.865515 2.532862 16 C 5.508535 4.078366 4.235198 12.891541 2.562597 17 C 5.449509 3.635223 4.542453 12.150165 2.549900 18 C 1.380016 6.078994 7.825433 6.863330 4.397179 19 C 6.835044 4.971985 4.698926 14.184710 3.855128 20 C 6.786622 4.604013 4.979398 13.503182 3.841003 21 C 6.079026 2.198654 1.320684 12.456346 3.526889 22 C 2.314560 6.480237 7.924100 7.766403 4.755468 23 C 7.359869 5.167316 5.032538 14.436659 4.321898 24 C 2.458056 6.843467 8.752893 5.388561 5.513382 25 C 6.515977 1.322263 1.354851 12.050012 4.072486 26 C 3.737741 8.043867 9.864827 4.831550 6.804803 27 C 2.835346 6.651616 8.744768 4.834893 5.564816 28 C 4.874566 8.926818 10.836636 3.508616 7.905931 29 C 4.219616 7.691499 9.824805 3.511105 6.863633 30 C 5.067176 8.769333 10.818406 2.596150 7.931476 31 C 6.471571 9.924039 11.998228 1.157623 9.260216 32 H 3.327837 4.937874 5.917108 10.937141 2.141790 33 H 3.002260 2.717941 4.206452 9.429686 2.157012 34 H 3.964612 3.301471 3.915741 11.013562 2.200144 35 H 2.736642 5.324761 7.090386 9.246021 2.805021 36 H 4.026037 5.483460 6.792517 11.004282 2.764260 37 H 3.218075 6.405809 7.851965 10.085252 3.493645 38 H 3.784066 2.055598 4.157061 9.697133 1.936053 39 H 5.210009 3.597030 4.929414 11.436036 2.718803 40 H 7.577495 5.771715 5.174000 15.033775 4.716348 41 H 7.525435 5.224018 5.630764 13.908306 4.716928 42 H 6.375710 3.225888 2.152639 13.013027 3.915716 43 H 3.356719 7.309270 8.648344 7.730724 5.766031 44 H 7.252714 2.101675 2.149233 12.298785 4.911053 45 H 4.091025 8.444842 10.107074 5.636525 7.095207 46 H 2.457838 5.881271 8.038461 5.657045 4.774013 47 H 5.840958 9.887263 11.734346 3.484613 8.890320 48 H 4.855246 7.832928 10.030432 3.488476 7.194809 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899267 3.069121 0.000000 15 C 1.506916 2.879076 3.857659 2.487735 0.000000 16 C 3.171766 3.063571 1.393056 3.865568 4.488806 17 C 3.540491 3.665219 1.395354 3.578466 4.884583 18 C 3.669232 4.397534 5.873520 4.266991 2.215828 19 C 4.443186 4.373030 2.449141 4.878713 5.823142 20 C 4.715148 4.820700 2.436212 4.643470 6.139188 21 C 4.798993 2.529501 3.432465 6.006844 5.383481 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054972 5.078535 2.790128 5.177273 6.507899 24 C 4.935173 5.536404 7.009765 5.305166 3.583005 25 C 5.598202 3.471375 4.013398 6.513572 6.174342 26 C 6.157034 6.686683 8.308603 6.563302 4.720354 27 C 5.212391 5.775215 7.007571 5.349924 4.119445 28 C 7.349311 7.819764 9.410531 7.634253 5.969769 29 C 6.575060 7.053795 8.279953 6.615460 5.505195 30 C 7.528948 7.979821 9.398261 7.657090 6.297704 31 C 8.912521 9.315698 10.705822 8.968459 7.718096 32 H 1.095536 2.816882 2.633989 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176295 2.632275 34 H 2.720487 1.090097 2.898704 4.205173 3.013700 35 H 2.156734 4.157005 3.525816 1.090357 2.726637 36 H 2.170214 4.240239 2.700897 1.092451 3.442054 37 H 2.163084 4.697358 4.015264 1.092078 2.724734 38 H 3.224587 2.440773 2.697627 3.754802 3.745028 39 H 3.719518 3.919084 2.131041 3.554150 4.901272 40 H 5.164354 5.043938 3.425743 5.676777 6.473863 41 H 5.594652 5.741799 3.423487 5.334112 6.994417 42 H 4.941548 2.862908 3.749482 6.235364 5.514698 43 H 4.949763 5.344543 7.149274 5.826937 3.494838 44 H 6.458263 4.454275 4.801488 7.240112 7.034439 45 H 6.335088 6.866039 8.578385 6.859848 4.841219 46 H 4.560333 5.158821 6.151018 4.602026 3.712583 47 H 8.289511 8.732516 10.400812 8.605176 6.867504 48 H 7.044920 7.487039 8.529258 6.954238 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623029 6.765456 0.000000 19 C 1.383640 2.788753 7.981052 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394171 4.197591 6.839893 4.125343 4.818390 22 C 6.637257 7.242006 1.368108 7.991671 8.513459 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897047 7.742092 1.474970 9.246087 9.113565 25 C 4.527221 4.172316 7.361985 5.128002 4.806494 26 C 9.113406 9.103348 2.508847 10.476018 10.470329 27 C 8.079074 7.506730 2.481873 9.378418 8.881041 28 C 10.306388 10.094901 3.779219 11.661058 11.474074 29 C 9.400944 8.676630 3.761310 10.682307 10.038925 30 C 10.435768 9.905014 4.267204 11.755371 11.279627 31 C 11.788903 11.129911 5.705714 13.093359 12.493647 32 H 2.764006 3.827937 4.316423 3.978452 4.790753 33 H 4.121786 4.472364 3.626690 5.449167 5.724483 34 H 2.942641 4.214244 4.642640 4.232657 5.214972 35 H 4.577626 3.786318 4.055879 5.598619 4.952842 36 H 3.417948 2.943265 5.331434 4.193476 3.797773 37 H 4.595758 4.579252 4.296010 5.552196 5.533377 38 H 3.969428 2.874379 4.901462 5.023334 4.187870 39 H 3.352740 1.083720 6.544940 3.872409 2.150563 40 H 2.153782 3.871281 8.644061 1.082569 3.411826 41 H 3.837792 2.167775 8.870271 3.398654 1.083160 42 H 3.323669 4.700028 7.061393 3.989051 5.211897 43 H 7.551027 8.276479 2.211949 8.896371 9.535871 44 H 5.402216 4.693556 8.106465 5.875220 5.211909 45 H 9.239818 9.497024 2.735936 10.604703 10.837896 46 H 7.305310 6.537658 2.666694 8.560541 7.901794 47 H 11.245063 11.130003 4.657203 12.608261 12.507584 48 H 9.738734 8.759006 4.631821 10.965094 10.087383 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763871 8.815012 0.000000 24 C 7.894104 2.538500 9.762660 0.000000 25 C 2.088158 7.684535 5.228542 8.128357 0.000000 26 C 8.980111 3.028770 11.066725 1.400548 9.295095 27 C 8.047155 3.765218 9.704336 1.400289 7.931222 28 C 10.048176 4.410189 12.167562 2.421230 10.159218 29 C 9.221528 4.947471 10.938265 2.420434 8.924012 30 C 10.157358 5.207353 12.109948 2.792413 9.990712 31 C 11.415378 6.621860 13.386681 4.230940 11.103798 32 H 4.775941 4.234028 4.824282 5.696454 5.927202 33 H 3.249911 3.800405 6.104910 4.647127 3.886487 34 H 2.646204 4.410898 5.194188 5.927464 4.133392 35 H 6.317111 4.857266 5.723631 4.842776 6.503513 36 H 5.993552 5.800002 4.322655 6.365258 6.457585 37 H 6.880165 4.686021 5.939088 5.334311 7.534551 38 H 3.771904 5.611256 5.075616 5.596478 3.255612 39 H 4.695369 7.212742 3.374476 7.350509 4.263943 40 H 4.572087 8.505806 2.162047 9.972982 5.820619 41 H 5.659610 9.383923 2.139944 9.782493 5.328600 42 H 1.081186 6.830473 4.884120 8.231091 3.149098 43 H 7.528463 1.079716 9.783714 2.942529 8.467956 44 H 3.131976 8.537511 5.763325 8.743914 1.080287 45 H 9.133786 2.734612 11.312907 2.160692 9.671337 46 H 7.397629 4.023475 8.789970 2.144554 7.166159 47 H 10.926234 5.077213 13.163932 3.406426 11.098921 48 H 9.545845 5.889417 11.089663 3.405707 9.021169 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755059 4.909012 6.846538 6.150386 7.016365 34 H 6.962543 6.385375 8.189918 7.704151 8.516608 35 H 6.162565 4.636095 7.099723 5.818017 6.952360 36 H 7.643248 6.328617 8.696047 7.561436 8.660589 37 H 6.466078 5.532102 7.557651 6.772054 7.691279 38 H 6.936999 5.226541 7.792196 6.311404 7.520305 39 H 8.741376 6.936254 9.624977 8.014159 9.302246 40 H 11.144691 10.212326 12.378217 11.543050 12.560937 41 H 11.163376 9.420720 12.093976 10.500042 11.792800 42 H 9.247442 8.547085 10.396184 9.777051 10.636731 43 H 2.923153 4.302698 4.254190 5.302107 5.282168 44 H 9.916614 8.402533 10.679118 9.285059 10.390099 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339940 3.341169 0.000000 34 H 9.893802 2.573861 1.783483 0.000000 35 H 8.200739 3.061796 4.238090 4.687725 0.000000 36 H 9.943482 2.509400 4.736685 4.532748 1.778523 37 H 9.003744 2.491901 4.900987 4.835079 1.775137 38 H 8.697834 4.037875 2.548376 3.499533 3.434280 39 H 10.458441 4.277044 4.511725 4.671534 3.439436 40 H 13.925421 4.518385 6.127530 4.698702 6.488555 41 H 12.943054 5.762686 6.580693 6.223683 5.501798 42 H 11.942057 4.683710 3.643006 2.539143 6.703827 43 H 6.625249 5.171890 4.617359 5.172897 5.919776 44 H 11.413996 6.866882 4.775144 5.184956 7.118381 45 H 4.588771 6.832746 5.972483 6.974412 6.619822 46 H 4.605526 5.574610 4.396626 5.879931 3.792271 47 H 2.671225 8.955804 7.747494 9.034564 8.115539 48 H 2.672554 8.056062 6.631199 8.241835 6.046499 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791466 0.000000 39 H 3.052534 4.605681 2.415215 0.000000 40 H 5.022568 6.229371 5.996726 4.954909 0.000000 41 H 4.444056 6.216178 4.751083 2.506493 4.295010 42 H 6.219130 6.998031 4.581588 5.354659 4.198515 43 H 6.846023 5.664851 6.588535 8.267685 9.343636 44 H 7.141369 8.294926 3.774568 4.628937 6.596008 45 H 7.947509 6.666715 7.464463 9.247000 11.185455 46 H 5.505009 4.936346 4.299040 5.911046 9.446114 47 H 9.679181 8.465176 8.829161 10.685884 13.288414 48 H 7.813018 7.194261 6.398746 7.991259 11.882564 41 42 43 44 45 41 H 0.000000 42 H 6.138598 0.000000 43 H 10.425417 7.478764 0.000000 44 H 5.536349 4.164860 9.324066 0.000000 45 H 11.601786 9.278575 2.277358 10.372180 0.000000 46 H 8.396542 7.964897 4.766842 7.606901 4.292403 47 H 13.148098 11.227596 4.714400 11.628775 2.464818 48 H 10.444491 10.192822 6.321583 9.266727 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890458 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5951118291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2527 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 599. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000117 -0.000002893 -0.000001714 2 9 -0.000000057 -0.000002283 -0.000001051 3 9 0.000000058 0.000001198 -0.000001382 4 8 -0.000000054 0.000001289 0.000000328 5 7 -0.000000309 -0.000001017 0.000002346 6 7 -0.000000020 -0.000000116 -0.000000922 7 7 -0.000000133 0.000000179 0.000003238 8 7 -0.000000442 -0.000001178 0.000003848 9 7 -0.000000086 0.000002662 0.000001566 10 6 -0.000000002 -0.000000003 -0.000000046 11 6 0.000000056 -0.000000324 -0.000001656 12 6 -0.000000058 -0.000001254 0.000000978 13 6 -0.000000009 0.000000294 -0.000000663 14 6 0.000000206 0.000000953 -0.000002803 15 6 0.000000163 -0.000001111 -0.000001424 16 6 0.000000115 -0.000000781 -0.000000942 17 6 0.000000165 0.000001775 -0.000000327 18 6 -0.000000110 -0.000001007 -0.000000856 19 6 -0.000000036 -0.000000599 -0.000001261 20 6 0.000000148 0.000002117 -0.000000670 21 6 -0.000000126 -0.000002017 0.000002585 22 6 -0.000000003 -0.000002768 -0.000001020 23 6 0.000000198 0.000000904 -0.000001027 24 6 0.000000020 -0.000000307 -0.000000335 25 6 -0.000000133 0.000000171 0.000004190 26 6 0.000000135 -0.000001051 -0.000000383 27 6 0.000000072 0.000001240 0.000000076 28 6 -0.000000115 -0.000000332 0.000000035 29 6 0.000000193 0.000001959 0.000000799 30 6 0.000000051 0.000001266 0.000000570 31 6 -0.000000043 0.000001784 0.000001195 32 1 0.000000110 -0.000001317 -0.000002216 33 1 -0.000000133 -0.000001337 0.000001428 34 1 -0.000000157 -0.000002387 0.000000472 35 1 0.000000239 0.000001885 -0.000002256 36 1 0.000000283 0.000001417 -0.000002986 37 1 0.000000275 0.000000649 -0.000003873 38 1 -0.000000002 0.000001451 0.000001493 39 1 0.000000151 0.000002726 0.000000008 40 1 0.000000032 -0.000001516 -0.000001551 41 1 0.000000180 0.000003257 -0.000000546 42 1 -0.000000331 -0.000002893 0.000002170 43 1 -0.000000079 -0.000003494 -0.000001029 44 1 -0.000000281 0.000001026 0.000004954 45 1 -0.000000051 -0.000002265 -0.000000763 46 1 0.000000066 0.000001816 0.000000221 47 1 -0.000000071 -0.000000934 0.000000095 48 1 0.000000043 0.000003163 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000080 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.14D-11 DEPred=-7.27D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.34868930D-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= 2.97915133D-03 Skip linear search -- no minimum in search direction. 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 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 -0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63249 -0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85798 A18 1.91922 0.00000 0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 0.00000 -0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 0.00000 0.00000 1.89046 A25 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A27 2.13440 -0.00000 0.00000 -0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 -0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 0.00000 0.00000 -0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 -0.00000 2.17937 A39 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 0.00000 -0.00000 -0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 0.00000 0.00000 2.09645 A45 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 0.00000 -0.00000 -0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 0.00000 0.00000 2.12456 A51 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 0.00000 0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A57 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A58 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A59 2.24973 0.00000 0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 -0.00000 0.00000 -0.00000 -0.00000 2.06749 A61 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A62 2.13239 0.00000 0.00000 0.00000 0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 0.00000 -0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 0.00000 0.00000 0.00000 2.00307 A67 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A68 2.15585 -0.00000 0.00000 -0.00000 -0.00000 2.15585 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A71 2.07837 0.00000 0.00000 -0.00000 -0.00000 2.07837 A72 2.10405 -0.00000 0.00000 -0.00000 -0.00000 2.10405 A73 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A74 2.10517 0.00000 0.00000 -0.00000 -0.00000 2.10517 A75 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A76 2.10465 -0.00000 0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 0.00651 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 -0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00001 0.00001 -0.00683 D4 3.12539 -0.00000 0.00000 -0.00000 -0.00000 3.12539 D5 -2.87870 0.00000 0.00000 0.00002 0.00002 -2.87868 D6 -0.79972 0.00000 0.00000 0.00002 0.00002 -0.79970 D7 1.32430 -0.00000 0.00000 0.00002 0.00002 1.32432 D8 3.02913 0.00000 0.00000 -0.00000 -0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 0.00000 0.01535 D10 -1.02242 -0.00000 0.00000 -0.00003 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 -0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 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 0.000044 0.000004 NO Predicted change in Energy=-3.426776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575333 2.611107 2 9 0 -3.549010 -0.892821 1.752694 3 9 0 -6.948418 -0.976995 -1.461300 4 8 0 -0.786724 0.285396 -1.240543 5 7 0 -2.176543 2.001757 0.771936 6 7 0 1.562158 -1.048775 0.241946 7 7 0 -1.970139 2.735656 -0.340519 8 7 0 -3.793202 3.475025 0.761663 9 7 0 8.674509 0.822629 -1.718232 10 6 0 -1.503631 -0.190109 -0.129152 11 6 0 -0.871363 -1.552383 0.278028 12 6 0 -1.367101 0.826935 1.029328 13 6 0 -2.977650 -0.400933 -0.488531 14 6 0 -0.777694 -2.496335 -0.923300 15 6 0 0.491055 -1.368121 0.895006 16 6 0 -3.933644 -0.747342 0.463668 17 6 0 -3.427264 -0.257168 -1.801615 18 6 0 2.658337 -0.942811 1.073576 19 6 0 -5.271767 -0.946227 0.173266 20 6 0 -4.761818 -0.448893 -2.146713 21 6 0 -3.273780 2.445886 1.406087 22 6 0 2.401163 -1.189210 2.394511 23 6 0 -5.660479 -0.789901 -1.148791 24 6 0 3.961468 -0.574994 0.488685 25 6 0 -2.962970 3.608058 -0.300710 26 6 0 5.147285 -0.667900 1.228104 27 6 0 4.015759 -0.122115 -0.835235 28 6 0 6.361352 -0.307402 0.665615 29 6 0 5.226163 0.239305 -1.407619 30 6 0 6.402965 0.149130 -0.656876 31 6 0 7.661361 0.522298 -1.245556 32 1 0 -1.530183 -1.985210 1.038827 33 1 0 -0.318836 1.128028 1.100272 34 1 0 -1.690823 0.404712 1.980771 35 1 0 -0.106681 -2.071796 -1.670554 36 1 0 -1.762981 -2.646188 -1.370740 37 1 0 -0.385908 -3.465440 -0.607115 38 1 0 -1.007163 1.226918 -1.351388 39 1 0 -2.700797 0.002993 -2.562543 40 1 0 -5.980666 -1.210131 0.947715 41 1 0 -5.109352 -0.338272 -3.166624 42 1 0 -3.640998 1.995465 2.317808 43 1 0 3.078623 -1.157094 3.234632 44 1 0 -3.084565 4.365041 -1.061769 45 1 0 5.127621 -1.037432 2.247897 46 1 0 3.095183 -0.057284 -1.403573 47 1 0 7.278727 -0.382180 1.238585 48 1 0 5.267598 0.592378 -2.431950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429345 0.000000 3 F 8.723047 4.678975 0.000000 4 O 4.542666 4.240034 6.293555 0.000000 5 N 4.969758 3.350244 6.052363 2.987903 0.000000 6 N 2.561670 5.332047 8.679638 3.081402 4.854331 7 N 5.886826 4.476631 6.310561 2.866058 1.348617 8 N 7.035514 4.485515 5.892150 4.818866 2.187284 9 N 9.349406 12.822033 15.728335 9.488506 11.195384 10 C 3.804291 2.866832 5.660346 1.405436 2.463543 11 C 2.836916 3.127212 6.347198 2.385509 3.818291 12 C 3.566933 2.870809 6.372479 2.404665 1.449709 13 C 4.982561 2.364634 4.128574 2.415932 2.829040 14 C 3.956139 4.172816 6.377748 2.799777 5.006339 15 C 1.746747 4.157363 7.813508 2.987877 4.299687 16 C 5.211781 1.353032 3.584286 3.724781 3.277191 17 C 6.212565 3.612754 3.610055 2.753476 3.645573 18 C 2.536693 6.244587 9.935618 4.328058 5.668998 19 C 6.519917 2.337805 2.341775 4.861210 4.316182 20 C 7.362228 4.107718 2.351574 4.142668 4.605198 21 C 5.809662 3.367915 5.782818 4.225851 1.342880 22 C 1.716806 5.992023 10.115680 5.054770 5.811232 23 C 7.466652 3.589917 1.338452 4.991810 4.860078 24 C 3.983416 7.622731 11.090071 5.125995 6.662962 25 C 7.005438 4.981749 6.184939 4.081594 2.085482 26 C 4.705204 8.715007 12.394937 6.497342 7.808561 27 C 4.970297 8.032254 11.015261 4.836754 6.740804 28 C 6.079881 9.986979 13.495263 7.421579 8.845292 29 C 6.288640 9.395368 12.235305 6.015384 7.915602 30 C 6.759824 10.292400 13.422916 7.214628 8.892788 31 C 8.194243 11.690359 14.688093 8.451408 10.151031 32 H 2.793708 2.403868 6.051809 3.302107 4.047829 33 H 3.273691 3.865684 7.412430 2.531474 2.079010 34 H 3.199779 2.277822 6.434227 3.347909 2.061010 35 H 4.393185 4.995822 6.931937 2.490728 5.181112 36 H 4.824820 4.002503 5.448226 3.092607 5.134733 37 H 3.899050 4.710869 7.070257 3.825004 5.915945 38 H 5.158976 4.537577 6.337810 0.973316 2.544863 39 H 6.411984 4.488120 4.496154 2.343312 3.922837 40 H 6.935429 2.581013 2.606578 5.831133 4.981815 41 H 8.315995 5.190557 2.588100 4.773245 5.439610 42 H 5.661361 2.944489 5.835769 4.871660 2.129410 43 H 2.453882 6.796433 11.073651 6.086779 6.607570 44 H 7.963913 5.981808 6.605023 4.685674 3.126034 45 H 4.432970 8.691955 12.632994 6.992751 8.047730 46 H 4.894651 7.403071 10.085789 3.900412 6.063299 47 H 6.784593 10.851957 14.493269 8.464233 9.762328 48 H 7.113973 9.871659 12.354601 6.178067 8.225964 6 7 8 9 10 6 N 0.000000 7 N 5.209445 0.000000 8 N 7.029563 2.255001 0.000000 9 N 7.611175 10.902583 12.985720 0.000000 10 C 3.205322 2.970254 4.412357 10.351104 0.000000 11 C 2.485347 4.469585 5.834884 10.037401 1.556068 12 C 3.566345 2.425563 3.601388 10.410718 1.547609 13 C 4.643614 3.297753 4.153451 11.780581 1.531774 14 C 2.987999 5.397711 6.898516 10.049457 2.544864 15 C 1.294501 4.942164 6.467511 8.865514 2.532861 16 C 5.508526 4.078400 4.235199 12.891510 2.562598 17 C 5.449506 3.635245 4.542418 12.150137 2.549900 18 C 1.380016 6.078945 7.825402 6.863330 4.397169 19 C 6.835039 4.972020 4.698918 14.184683 3.855129 20 C 6.786622 4.604038 4.979358 13.503158 3.841003 21 C 6.078995 2.198654 1.320684 12.456242 3.526876 22 C 2.314560 6.480220 7.924104 7.766404 4.755470 23 C 7.359868 5.167346 5.032510 14.436634 4.321898 24 C 2.458056 6.843387 8.752833 5.388561 5.513363 25 C 6.515931 1.322264 1.354851 12.049851 4.072489 26 C 3.737741 8.043787 9.864771 4.831551 6.804787 27 C 2.835344 6.651510 8.744677 4.834892 5.564786 28 C 4.874566 8.926716 10.836557 3.508616 7.905908 29 C 4.219614 7.691374 9.824694 3.511103 6.863599 30 C 5.067175 8.769211 10.818301 2.596150 7.931446 31 C 6.471570 9.923903 11.998106 1.157623 9.260182 32 H 3.327838 4.937888 5.917114 10.937143 2.141791 33 H 3.002221 2.717932 4.206456 9.429607 2.157013 34 H 3.964596 3.301471 3.915743 11.013509 2.200143 35 H 2.736650 5.324760 7.090370 9.246041 2.805020 36 H 4.026045 5.483477 6.792510 11.004302 2.764259 37 H 3.218096 6.405815 7.851959 10.085301 3.493644 38 H 3.784033 2.055595 4.157040 9.697051 1.936054 39 H 5.210006 3.597040 4.929371 11.436007 2.718802 40 H 7.577490 5.771751 5.174002 15.033747 4.716348 41 H 7.525438 5.224037 5.630713 13.908284 4.716928 42 H 6.375691 3.225888 2.152638 13.012950 3.915697 43 H 3.356720 7.309255 8.648357 7.730725 5.766035 44 H 7.252663 2.101676 2.149233 12.298596 4.911061 45 H 4.091026 8.444780 10.107040 5.636526 7.095198 46 H 2.457835 5.881164 8.038365 5.657043 4.773980 47 H 5.840958 9.887164 11.734270 3.484615 8.890299 48 H 4.855244 7.832788 10.030300 3.488474 7.194770 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519899 2.530893 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879072 3.857660 2.487735 0.000000 16 C 3.171768 3.063570 1.393057 3.865576 4.488805 17 C 3.540498 3.665213 1.395353 3.578481 4.884588 18 C 3.669231 4.397512 5.873513 4.266997 2.215827 19 C 4.443191 4.373026 2.449141 4.878727 5.823144 20 C 4.715156 4.820693 2.436211 4.643490 6.139195 21 C 4.798987 2.529501 3.432440 6.006833 5.383478 22 C 3.914182 4.486466 6.153449 4.777194 2.434962 23 C 5.054980 5.078529 2.790128 5.177292 6.507904 24 C 4.935172 5.536366 7.009751 5.305178 3.583004 25 C 5.598205 3.471375 4.013414 6.513575 6.174332 26 C 6.157035 6.686649 8.308591 6.563314 4.720355 27 C 5.212388 5.775160 7.007547 5.349941 4.119443 28 C 7.349311 7.819719 9.410514 7.634269 5.969769 29 C 6.575057 7.053733 8.279925 6.615480 5.505193 30 C 7.528947 7.979763 9.398236 7.657109 6.297704 31 C 8.912519 9.315634 10.705793 8.968481 7.718095 32 H 1.095536 2.816885 2.633992 2.162737 2.118227 33 H 2.857616 1.092954 3.454172 4.176290 2.632264 34 H 2.720490 1.090097 2.898696 4.205176 3.013704 35 H 2.156734 4.157001 3.525823 1.090357 2.726636 36 H 2.170214 4.240239 2.700904 1.092451 3.442054 37 H 2.163085 4.697358 4.015270 1.092078 2.724735 38 H 3.224585 2.440768 2.697636 3.754801 3.745019 39 H 3.719525 3.919076 2.131040 3.554164 4.901277 40 H 5.164358 5.043935 3.425743 5.676790 6.473864 41 H 5.594662 5.741791 3.423487 5.334135 6.994425 42 H 4.941538 2.862909 3.749438 6.235347 5.514701 43 H 4.949762 5.344548 7.149277 5.826933 3.494838 44 H 6.458268 4.454275 4.801514 7.240118 7.034428 45 H 6.335091 6.866017 8.578379 6.859857 4.841221 46 H 4.560328 5.158763 6.150992 4.602044 3.712579 47 H 8.289512 8.732473 10.400796 8.605191 6.867505 48 H 7.044915 7.486969 8.529224 6.954260 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623021 6.765454 0.000000 19 C 1.383641 2.788754 7.981047 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394154 4.197548 6.839872 4.125316 4.818339 22 C 6.637257 7.242012 1.368109 7.991672 8.513465 23 C 2.363005 2.386888 8.611910 1.386856 1.385542 24 C 7.897033 7.742083 1.474970 9.246076 9.113559 25 C 4.527250 4.172319 7.361940 5.128032 4.806499 26 C 9.113394 9.103340 2.508848 10.476010 10.470324 27 C 8.079051 7.506712 2.481873 9.378399 8.881026 28 C 10.306371 10.094887 3.779219 11.661045 11.474064 29 C 9.400917 8.676607 3.761310 10.682284 10.038906 30 C 10.435744 9.904993 4.267204 11.755352 11.279611 31 C 11.788875 11.129886 5.705714 13.093335 12.493626 32 H 2.764009 3.827944 4.316423 3.978458 4.790762 33 H 4.121785 4.472363 3.626657 5.449164 5.724481 34 H 2.942631 4.214232 4.642630 4.232643 5.214957 35 H 4.577633 3.786334 4.055882 5.598632 4.952863 36 H 3.417959 2.943282 5.331438 4.193494 3.797797 37 H 4.595766 4.579267 4.296023 5.552210 5.533399 38 H 3.969436 2.874388 4.901434 5.023343 4.187879 39 H 3.352740 1.083720 6.544939 3.872409 2.150564 40 H 2.153782 3.871282 8.644055 1.082569 3.411827 41 H 3.837792 2.167775 8.870274 3.398654 1.083160 42 H 3.323623 4.699966 7.061388 3.988988 5.211821 43 H 7.551028 8.276485 2.211950 8.896372 9.535876 44 H 5.402255 4.693573 8.106412 5.875264 5.211933 45 H 9.239813 9.497022 2.735937 10.604701 10.837896 46 H 7.305284 6.537638 2.666694 8.560519 7.901778 47 H 11.245048 11.129990 4.657203 12.608249 12.507575 48 H 9.738702 8.758977 4.631820 10.965066 10.087359 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763827 8.815016 0.000000 24 C 7.894059 2.538501 9.762652 0.000000 25 C 2.088158 7.684524 5.228560 8.128278 0.000000 26 C 8.980072 3.028772 11.066720 1.400548 9.295016 27 C 8.047083 3.765219 9.704321 1.400289 7.931113 28 C 10.048118 4.410189 12.167551 2.421230 10.159114 29 C 9.221441 4.947471 10.938246 2.420434 8.923880 30 C 10.157278 5.207354 12.109931 2.792413 9.990583 31 C 11.415285 6.621861 13.386660 4.230940 11.103650 32 H 4.775942 4.234026 4.824290 5.696455 5.927215 33 H 3.249918 3.800400 6.104906 4.647077 3.886482 34 H 2.646207 4.410908 5.194173 5.927439 4.133393 35 H 6.317095 4.857262 5.723650 4.842785 6.503507 36 H 5.993538 5.800000 4.322678 6.365268 6.457594 37 H 6.880158 4.686017 5.939109 5.334336 7.534554 38 H 3.771883 5.611249 5.075624 5.596432 3.255600 39 H 4.695323 7.212747 3.374477 7.350499 4.263931 40 H 4.572067 8.505805 2.162048 9.972971 5.820653 41 H 5.659553 9.383931 2.139944 9.782490 5.328596 42 H 1.081186 6.830501 4.884043 8.231065 3.149097 43 H 7.528484 1.079716 9.783717 2.942530 8.467949 44 H 3.131976 8.537493 5.763361 8.743823 1.080287 45 H 9.133767 2.734613 11.312907 2.160692 9.671279 46 H 7.397550 4.023476 8.789952 2.144554 7.166049 47 H 10.926181 5.077213 13.163922 3.406425 11.098819 48 H 9.545741 5.889417 11.089638 3.405707 9.021018 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143347 8.076550 7.522086 8.388424 33 H 5.755013 4.908947 6.846481 6.150314 7.016296 34 H 6.962523 6.385336 8.189888 7.704105 8.516566 35 H 6.162573 4.636111 7.099734 5.818036 6.952377 36 H 7.643259 6.328630 8.696060 7.561452 8.660605 37 H 6.466104 5.532137 7.557683 6.772096 7.691319 38 H 6.936955 5.226476 7.792140 6.311330 7.520237 39 H 8.741367 6.936236 9.624962 8.014136 9.302225 40 H 11.144682 10.212307 12.378204 11.543027 12.560916 41 H 11.163373 9.420709 12.093968 10.500026 11.792787 42 H 9.247426 8.547032 10.396150 9.776985 10.636676 43 H 2.923154 4.302700 4.254191 5.302109 5.282169 44 H 9.916521 8.402410 10.678995 9.284908 10.389950 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392595 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339866 3.341165 0.000000 34 H 9.893753 2.573867 1.783483 0.000000 35 H 8.200758 3.061796 4.238084 4.687725 0.000000 36 H 9.943501 2.509402 4.736682 4.532750 1.778523 37 H 9.003789 2.491901 4.900981 4.835084 1.775137 38 H 8.697758 4.037876 2.548373 3.499528 3.434276 39 H 10.458415 4.277050 4.511724 4.671523 3.439453 40 H 13.925396 4.518390 6.127526 4.698689 6.488567 41 H 12.943037 5.762696 6.580690 6.223668 5.501823 42 H 11.941989 4.683706 3.643020 2.539148 6.703808 43 H 6.625250 5.171888 4.617359 5.172911 5.919771 44 H 11.413825 6.866899 4.775137 5.184957 7.118377 45 H 4.588771 6.832752 5.972450 6.974404 6.619825 46 H 4.605526 5.574606 4.396559 5.879888 3.792291 47 H 2.671226 8.955809 7.747440 9.034537 8.115549 48 H 2.672553 8.056059 6.631121 8.241781 6.046522 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791464 0.000000 39 H 3.052549 4.605696 2.415220 0.000000 40 H 5.022585 6.229385 5.996734 4.954909 0.000000 41 H 4.444083 6.216204 4.751091 2.506494 4.295011 42 H 6.219105 6.998019 4.581566 5.354600 4.198458 43 H 6.846019 5.664844 6.588530 8.267692 9.343635 44 H 7.141385 8.294932 3.774559 4.628937 6.596057 45 H 7.947518 6.666733 7.464430 9.246997 11.185453 46 H 5.505022 4.936382 4.298970 5.911026 9.446092 47 H 9.679194 8.465208 8.829107 10.685871 13.288402 48 H 7.813036 7.194307 6.398663 7.991230 11.882535 41 42 43 44 45 41 H 0.000000 42 H 6.138517 0.000000 43 H 10.425425 7.478803 0.000000 44 H 5.536364 4.164859 9.324051 0.000000 45 H 11.601788 9.278579 2.277358 10.372108 0.000000 46 H 8.396529 7.964835 4.766844 7.606779 4.292404 47 H 13.148091 11.227569 4.714401 11.628653 2.464817 48 H 10.444470 10.192739 6.321584 9.266554 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890445 0.0620368 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5968891563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000160 -0.000003151 -0.000001566 2 9 -0.000000008 -0.000002280 -0.000001161 3 9 0.000000247 0.000001142 -0.000001343 4 8 0.000000200 0.000001468 0.000000590 5 7 -0.000000185 -0.000000994 0.000002174 6 7 0.000000143 -0.000000283 -0.000001156 7 7 -0.000000096 0.000000498 0.000003218 8 7 -0.000000153 -0.000001147 0.000004214 9 7 0.000000227 0.000002454 0.000001472 10 6 -0.000000009 0.000000042 -0.000000448 11 6 0.000000134 -0.000000525 -0.000001847 12 6 -0.000000180 -0.000001329 0.000001063 13 6 0.000000115 0.000000327 -0.000000166 14 6 0.000000221 0.000001027 -0.000002743 15 6 -0.000000235 -0.000000822 -0.000001306 16 6 -0.000000062 -0.000000950 -0.000001067 17 6 0.000000053 0.000001831 -0.000000327 18 6 0.000000259 -0.000001191 -0.000000702 19 6 0.000000208 -0.000000553 -0.000001156 20 6 0.000000156 0.000002096 -0.000000635 21 6 -0.000000427 -0.000001728 0.000003002 22 6 -0.000000198 -0.000002250 -0.000001214 23 6 -0.000000089 0.000000887 -0.000001204 24 6 -0.000000002 -0.000000321 -0.000000312 25 6 -0.000000307 -0.000000166 0.000003642 26 6 -0.000000271 -0.000001109 -0.000000307 27 6 0.000000042 0.000001200 0.000000367 28 6 0.000000180 -0.000000264 0.000000060 29 6 -0.000000016 0.000002007 0.000000567 30 6 0.000000037 0.000001079 0.000000720 31 6 -0.000000143 0.000002106 0.000001174 32 1 0.000000004 -0.000001305 -0.000002265 33 1 -0.000000241 -0.000001243 0.000001342 34 1 -0.000000110 -0.000002446 0.000000526 35 1 0.000000191 0.000001864 -0.000002220 36 1 0.000000214 0.000001435 -0.000003018 37 1 0.000000260 0.000000627 -0.000003842 38 1 -0.000000034 0.000001452 0.000001436 39 1 0.000000067 0.000002682 -0.000000066 40 1 0.000000000 -0.000001535 -0.000001642 41 1 0.000000182 0.000003226 -0.000000536 42 1 -0.000000208 -0.000003012 0.000002214 43 1 -0.000000134 -0.000003535 -0.000001044 44 1 -0.000000234 0.000000955 0.000004924 45 1 -0.000000074 -0.000002216 -0.000000830 46 1 0.000000053 0.000001793 0.000000250 47 1 -0.000000051 -0.000000935 0.000000044 48 1 0.000000117 0.000003092 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004924 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000088 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 3.87D-11 DEPred=-3.43D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.44407312D-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= 2.97915136D-03 Quartic linear search produced a step of -0.79178. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 -0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 -0.00000 0.00000 1.83930 R7 2.54852 0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 -0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 -0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05998 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R30 2.62997 0.00000 -0.00000 0.00000 -0.00000 2.62997 R31 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 -0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 -0.00000 0.00000 2.71842 A1 1.55921 0.00000 -0.00000 0.00000 -0.00000 1.55921 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.338627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742425 -1.575268 2.611116 2 9 0 -3.549025 -0.892813 1.752682 3 9 0 -6.948397 -0.977030 -1.461348 4 8 0 -0.786718 0.285433 -1.240523 5 7 0 -2.176582 2.001760 0.771963 6 7 0 1.562168 -1.048768 0.241945 7 7 0 -1.970207 2.735657 -0.340499 8 7 0 -3.793254 3.475013 0.761719 9 7 0 8.674539 0.822541 -1.718256 10 6 0 -1.503632 -0.190087 -0.129144 11 6 0 -0.871356 -1.552359 0.278032 12 6 0 -1.367120 0.826949 1.029346 13 6 0 -2.977646 -0.400923 -0.488536 14 6 0 -0.777682 -2.496307 -0.923300 15 6 0 0.491060 -1.368091 0.895010 16 6 0 -3.933646 -0.747340 0.463652 17 6 0 -3.427246 -0.257169 -1.801626 18 6 0 2.658346 -0.942790 1.073575 19 6 0 -5.271764 -0.946240 0.173236 20 6 0 -4.761795 -0.448910 -2.146739 21 6 0 -3.273809 2.445882 1.406136 22 6 0 2.401166 -1.189155 2.394516 23 6 0 -5.660464 -0.789923 -1.148826 24 6 0 3.961481 -0.574995 0.488680 25 6 0 -2.963045 3.608049 -0.300674 26 6 0 5.147297 -0.667908 1.228099 27 6 0 4.015776 -0.122131 -0.835245 28 6 0 6.361369 -0.307431 0.665605 29 6 0 5.226184 0.239267 -1.407634 30 6 0 6.402985 0.149086 -0.656891 31 6 0 7.661386 0.522231 -1.245576 32 1 0 -1.530175 -1.985193 1.038828 33 1 0 -0.318860 1.128058 1.100292 34 1 0 -1.690835 0.404713 1.980785 35 1 0 -0.106675 -2.071761 -1.670554 36 1 0 -1.762969 -2.646168 -1.370737 37 1 0 -0.385886 -3.465409 -0.607118 38 1 0 -1.007184 1.226948 -1.351376 39 1 0 -2.700774 0.002994 -2.562549 40 1 0 -5.980670 -1.210147 0.947678 41 1 0 -5.109318 -0.338298 -3.166655 42 1 0 -3.641002 1.995460 2.317866 43 1 0 3.078624 -1.157023 3.234638 44 1 0 -3.084664 4.365027 -1.061734 45 1 0 5.127629 -1.037429 2.247896 46 1 0 3.095201 -0.057296 -1.403583 47 1 0 7.278743 -0.382214 1.238575 48 1 0 5.267624 0.592329 -2.431969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429356 0.000000 3 F 8.723050 4.678975 0.000000 4 O 4.542644 4.240033 6.293558 0.000000 5 N 4.969730 3.350219 6.052363 2.987909 0.000000 6 N 2.561670 5.332068 8.679636 3.081407 4.854368 7 N 5.886806 4.476591 6.310525 2.866058 1.348616 8 N 7.035481 4.485483 5.892168 4.818885 2.187283 9 N 9.349406 12.822066 15.728337 9.488524 11.195470 10 C 3.804277 2.866832 5.660346 1.405436 2.463544 11 C 2.836917 3.127220 6.347194 2.385509 3.818291 12 C 3.566907 2.870802 6.372484 2.404664 1.449709 13 C 4.982555 2.364633 4.128575 2.415933 2.829037 14 C 3.956151 4.172819 6.377729 2.799783 5.006340 15 C 1.746748 4.157377 7.813506 2.987869 4.299693 16 C 5.211786 1.353031 3.584286 3.724781 3.277177 17 C 6.212555 3.612753 3.610055 2.753479 3.645585 18 C 2.536693 6.244609 9.935619 4.328053 5.669027 19 C 6.519924 2.337805 2.341775 4.861211 4.316171 20 C 7.362222 4.107718 2.351574 4.142671 4.605208 21 C 5.809627 3.367896 5.782853 4.225869 1.342880 22 C 1.716806 5.992040 10.115682 5.054752 5.811230 23 C 7.466653 3.589917 1.338452 4.991813 4.860078 24 C 3.983416 7.622756 11.090071 5.125999 6.663012 25 C 7.005412 4.981706 6.184913 4.081604 2.085482 26 C 4.705203 8.715033 12.394939 6.497345 7.808610 27 C 4.970296 8.032281 11.015260 4.836766 6.740870 28 C 6.079881 9.987007 13.495264 7.421587 8.845353 29 C 6.288639 9.395398 12.235305 6.015400 7.915678 30 C 6.759823 10.292429 13.422917 7.214641 8.892862 31 C 8.194242 11.690390 14.688094 8.451424 10.151112 32 H 2.793714 2.403880 6.051811 3.302107 4.047821 33 H 3.273666 3.865682 7.412433 2.531467 2.079011 34 H 3.199750 2.277823 6.434241 3.347907 2.061010 35 H 4.393196 4.995822 6.931909 2.490732 5.181117 36 H 4.824829 4.002499 5.448201 3.092622 5.134733 37 H 3.899071 4.710877 7.070240 3.825008 5.915945 38 H 5.158962 4.537567 6.337794 0.973316 2.544876 39 H 6.411969 4.488120 4.496153 2.343317 3.922857 40 H 6.935441 2.581013 2.606577 5.831134 4.981799 41 H 8.315986 5.190556 2.588100 4.773248 5.439625 42 H 5.661319 2.944488 5.835839 4.871680 2.129409 43 H 2.453881 6.796450 11.073655 6.086757 6.607561 44 H 7.963890 5.981760 6.604976 4.685682 3.126034 45 H 4.432969 8.691978 12.632994 6.992748 8.047767 46 H 4.894650 7.403096 10.085787 3.900428 6.063365 47 H 6.784593 10.851985 14.493271 8.464238 9.762388 48 H 7.113973 9.871689 12.354601 6.178089 8.226048 6 7 8 9 10 6 N 0.000000 7 N 5.209490 0.000000 8 N 7.029602 2.255001 0.000000 9 N 7.611176 10.902699 12.985828 0.000000 10 C 3.205335 2.970243 4.412365 10.351129 0.000000 11 C 2.485347 4.469579 5.834887 10.037401 1.556069 12 C 3.566377 2.425563 3.601388 10.410776 1.547609 13 C 4.643621 3.297724 4.153461 11.780597 1.531774 14 C 2.987986 5.397705 6.898523 10.049437 2.544865 15 C 1.294501 4.942173 6.467517 8.865514 2.532861 16 C 5.508538 4.078361 4.235188 12.891532 2.562598 17 C 5.449502 3.635226 4.542454 12.150141 2.549900 18 C 1.380016 6.078987 7.825431 6.863330 4.397176 19 C 6.835046 4.971978 4.698912 14.184699 3.855128 20 C 6.786615 4.604013 4.979395 13.503157 3.841003 21 C 6.079029 2.198654 1.320684 12.456327 3.526888 22 C 2.314560 6.480229 7.924098 7.766403 4.755465 23 C 7.359868 5.167311 5.032527 14.436640 4.321898 24 C 2.458056 6.843455 8.752887 5.388561 5.513377 25 C 6.515975 1.322263 1.354852 12.049977 4.072486 26 C 3.737740 8.043856 9.864824 4.831550 6.804799 27 C 2.835346 6.651596 8.744753 4.834892 5.564806 28 C 4.874566 8.926802 10.836627 3.508616 7.905924 29 C 4.219615 7.691475 9.824785 3.511104 6.863622 30 C 5.067176 8.769310 10.818389 2.596150 7.931466 31 C 6.471570 9.924012 11.998206 1.157623 9.260204 32 H 3.327837 4.937874 5.917108 10.937141 2.141791 33 H 3.002265 2.717941 4.206453 9.429676 2.157013 34 H 3.964619 3.301471 3.915741 11.013558 2.200144 35 H 2.736641 5.324760 7.090382 9.246024 2.805019 36 H 4.026036 5.483465 6.792517 11.004285 2.764262 37 H 3.218071 6.405809 7.851964 10.085259 3.493645 38 H 3.784062 2.055600 4.157061 9.697108 1.936053 39 H 5.209997 3.597038 4.929420 11.436006 2.718803 40 H 7.577500 5.771706 5.173983 15.033768 4.716348 41 H 7.525427 5.224019 5.630762 13.908275 4.716928 42 H 6.375716 3.225888 2.152638 13.013015 3.915715 43 H 3.356720 7.309258 8.648340 7.730724 5.766026 44 H 7.252710 2.101676 2.149234 12.298743 4.911054 45 H 4.091024 8.444836 10.107078 5.636526 7.095205 46 H 2.457838 5.881249 8.038442 5.657044 4.774002 47 H 5.840958 9.887248 11.734339 3.484613 8.890314 48 H 4.855246 7.832899 10.030405 3.488475 7.194796 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530895 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879077 3.857660 2.487735 0.000000 16 C 3.171771 3.063568 1.393056 3.865570 4.488812 17 C 3.540490 3.665219 1.395353 3.578461 4.884580 18 C 3.669232 4.397534 5.873518 4.266990 2.215828 19 C 4.443191 4.373027 2.449141 4.878716 5.823149 20 C 4.715148 4.820700 2.436212 4.643468 6.139187 21 C 4.798993 2.529501 3.432462 6.006842 5.383483 22 C 3.914182 4.486463 6.153447 4.777198 2.434962 23 C 5.054976 5.078533 2.790128 5.177274 6.507902 24 C 4.935172 5.536403 7.009760 5.305166 3.583005 25 C 5.598202 3.471375 4.013398 6.513573 6.174340 26 C 6.157034 6.686683 8.308599 6.563302 4.720354 27 C 5.212389 5.775208 7.007559 5.349926 4.119444 28 C 7.349311 7.819761 9.410524 7.634254 5.969769 29 C 6.575058 7.053786 8.279939 6.615462 5.505194 30 C 7.528947 7.979814 9.398249 7.657092 6.297704 31 C 8.912519 9.315689 10.705808 8.968461 7.718096 32 H 1.095536 2.816881 2.633995 2.162737 2.118228 33 H 2.857621 1.092954 3.454171 4.176297 2.632275 34 H 2.720487 1.090097 2.898704 4.205173 3.013704 35 H 2.156734 4.157006 3.525810 1.090357 2.726638 36 H 2.170214 4.240240 2.700897 1.092451 3.442054 37 H 2.163084 4.697358 4.015265 1.092078 2.724732 38 H 3.224587 2.440776 2.697624 3.754803 3.745025 39 H 3.719515 3.919086 2.131040 3.554142 4.901265 40 H 5.164361 5.043934 3.425743 5.676782 6.473872 41 H 5.594652 5.741799 3.423487 5.334109 6.994414 42 H 4.941547 2.862908 3.749478 6.235361 5.514702 43 H 4.949763 5.344539 7.149274 5.826939 3.494838 44 H 6.458263 4.454275 4.801488 7.240113 7.034437 45 H 6.335088 6.866043 8.578385 6.859847 4.841220 46 H 4.560330 5.158812 6.151004 4.602028 3.712581 47 H 8.289511 8.732514 10.400806 8.605176 6.867505 48 H 7.044917 7.487027 8.529240 6.954241 6.142279 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623033 6.765448 0.000000 19 C 1.383640 2.788753 7.981056 0.000000 20 C 2.754820 1.391721 8.103877 2.426868 0.000000 21 C 3.394161 4.197591 6.839894 4.125331 4.818386 22 C 6.637265 7.242002 1.368108 7.991680 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897048 7.742080 1.474970 9.246088 9.113554 25 C 4.527215 4.172320 7.361979 5.127993 4.806493 26 C 9.113409 9.103337 2.508848 10.476022 10.470320 27 C 8.079068 7.506711 2.481873 9.378411 8.881022 28 C 10.306388 10.094887 3.779219 11.661058 11.474060 29 C 9.400936 8.676608 3.761310 10.682297 10.038903 30 C 10.435763 9.904994 4.267204 11.755365 11.279608 31 C 11.788895 11.129889 5.705713 13.093350 12.493624 32 H 2.764016 3.827941 4.316424 3.978463 4.790759 33 H 4.121784 4.472365 3.626690 5.449165 5.724483 34 H 2.942639 4.214244 4.642647 4.232654 5.214971 35 H 4.577624 3.786306 4.055879 5.598616 4.952831 36 H 3.417948 2.943264 5.331433 4.193477 3.797773 37 H 4.595765 4.579250 4.296008 5.552204 5.533379 38 H 3.969423 2.874375 4.901455 5.023328 4.187864 39 H 3.352740 1.083720 6.544927 3.872409 2.150563 40 H 2.153782 3.871281 8.644069 1.082569 3.411826 41 H 3.837792 2.167775 8.870263 3.398654 1.083160 42 H 3.323658 4.700026 7.061399 3.989037 5.211892 43 H 7.551035 8.276475 2.211949 8.896380 9.535869 44 H 5.402210 4.693560 8.106456 5.875211 5.211909 45 H 9.239826 9.497017 2.735936 10.604712 10.837891 46 H 7.305301 6.537637 2.666693 8.560530 7.901773 47 H 11.245065 11.129989 4.657203 12.608263 12.507572 48 H 9.738722 8.758981 4.631820 10.965080 10.087357 21 22 23 24 25 21 C 0.000000 22 C 6.811441 0.000000 23 C 4.763862 8.815017 0.000000 24 C 7.894102 2.538501 9.762655 0.000000 25 C 2.088158 7.684528 5.228535 8.128345 0.000000 26 C 8.980112 3.028772 11.066723 1.400548 9.295085 27 C 8.047145 3.765217 9.704324 1.400289 7.931202 28 C 10.048172 4.410190 12.167555 2.421230 10.159201 29 C 9.221514 4.947470 10.938249 2.420434 8.923986 30 C 10.157347 5.207353 12.109935 2.792413 9.990688 31 C 11.415363 6.621860 13.386665 4.230940 11.103768 32 H 4.775940 4.234029 4.824292 5.696455 5.927203 33 H 3.249911 3.800399 6.104908 4.647126 3.886486 34 H 2.646204 4.410903 5.194186 5.927469 4.133392 35 H 6.317108 4.857267 5.723624 4.842777 6.503511 36 H 5.993550 5.800003 4.322656 6.365258 6.457588 37 H 6.880164 4.686022 5.939095 5.334310 7.534552 38 H 3.771904 5.611248 5.075609 5.596466 3.255612 39 H 4.695373 7.212732 3.374476 7.350490 4.263951 40 H 4.572071 8.505819 2.162047 9.972987 5.820606 41 H 5.659608 9.383919 2.139944 9.782478 5.328601 42 H 1.081186 6.830479 4.884110 8.231094 3.149098 43 H 7.528462 1.079716 9.783719 2.942529 8.467946 44 H 3.131976 8.537502 5.763318 8.743899 1.080287 45 H 9.133793 2.734615 11.312909 2.160692 9.671333 46 H 7.397615 4.023474 8.789954 2.144554 7.166136 47 H 10.926232 5.077215 13.163927 3.406425 11.098906 48 H 9.545825 5.889416 11.089642 3.405707 9.021136 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386839 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808795 6.143348 8.076548 7.522086 8.388422 33 H 5.755059 4.909007 6.846535 6.150379 7.016358 34 H 6.962550 6.385375 8.189923 7.704149 8.516608 35 H 6.162565 4.636097 7.099724 5.818020 6.952362 36 H 7.643248 6.328619 8.696047 7.561439 8.660591 37 H 6.466077 5.532105 7.557651 6.772059 7.691282 38 H 6.936988 5.226523 7.792182 6.311383 7.520286 39 H 8.741358 6.936230 9.624955 8.014132 9.302220 40 H 11.144699 10.212323 12.378222 11.543044 12.560934 41 H 11.163362 9.420698 12.093958 10.500015 11.792776 42 H 9.247450 8.547079 10.396187 9.777042 10.636727 43 H 2.923156 4.302697 4.254192 5.302106 5.282168 44 H 9.916600 8.402508 10.679096 9.285027 10.390070 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339932 3.341166 0.000000 34 H 9.893799 2.573858 1.783483 0.000000 35 H 8.200742 3.061796 4.238095 4.687725 0.000000 36 H 9.943485 2.509400 4.736688 4.532746 1.778523 37 H 9.003749 2.491903 4.900988 4.835079 1.775137 38 H 8.697812 4.037876 2.548381 3.499535 3.434278 39 H 10.458412 4.277045 4.511727 4.671535 3.439421 40 H 13.925416 4.518397 6.127527 4.698699 6.488554 41 H 12.943026 5.762692 6.580693 6.223683 5.501786 42 H 11.942048 4.683709 3.643007 2.539144 6.703823 43 H 6.625249 5.171892 4.617350 5.172901 5.919778 44 H 11.413960 6.866884 4.775144 5.184956 7.118379 45 H 4.588771 6.832748 5.972485 6.974423 6.619821 46 H 4.605526 5.574608 4.396620 5.879927 3.792275 47 H 2.671225 8.955806 7.747491 9.034570 8.115540 48 H 2.672553 8.056060 6.631190 8.241829 6.046504 36 37 38 39 40 36 H 0.000000 37 H 1.775000 0.000000 38 H 3.946215 4.791466 0.000000 39 H 3.052533 4.605675 2.415212 0.000000 40 H 5.022570 6.229383 5.996720 4.954909 0.000000 41 H 4.444056 6.216177 4.751077 2.506493 4.295010 42 H 6.219125 6.998029 4.581588 5.354661 4.198497 43 H 6.846024 5.664853 6.588525 8.267675 9.343651 44 H 7.141374 8.294927 3.774567 4.628946 6.595996 45 H 7.947508 6.666712 7.464455 9.246986 11.185469 46 H 5.505011 4.936350 4.299019 5.911020 9.446106 47 H 9.679181 8.465176 8.829147 10.685864 13.288421 48 H 7.813022 7.194268 6.398721 7.991228 11.882552 41 42 43 44 45 41 H 0.000000 42 H 6.138594 0.000000 43 H 10.425413 7.478770 0.000000 44 H 5.536351 4.164860 9.324053 0.000000 45 H 11.601777 9.278589 2.277364 10.372172 0.000000 46 H 8.396518 7.964887 4.766840 7.606874 4.292403 47 H 13.148080 11.227602 4.714403 11.628754 2.464818 48 H 10.444460 10.192808 6.321581 9.266688 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890453 0.0620363 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958594939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 -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= 41425968. 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 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1597 768. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000145 -0.000003062 -0.000001674 2 9 -0.000000016 -0.000002298 -0.000001104 3 9 0.000000119 0.000001136 -0.000001371 4 8 -0.000000128 0.000001357 0.000000229 5 7 -0.000000197 -0.000001071 0.000002317 6 7 -0.000000022 0.000000038 -0.000000812 7 7 -0.000000098 0.000000241 0.000003178 8 7 -0.000000235 -0.000000957 0.000003898 9 7 -0.000000000 0.000002539 0.000001571 10 6 0.000000064 -0.000000019 -0.000000080 11 6 0.000000122 -0.000000385 -0.000001682 12 6 -0.000000122 -0.000001251 0.000000939 13 6 0.000000034 0.000000193 -0.000000523 14 6 0.000000196 0.000000904 -0.000002770 15 6 0.000000270 -0.000001093 -0.000001429 16 6 0.000000032 -0.000000840 -0.000000857 17 6 0.000000054 0.000001891 -0.000000444 18 6 -0.000000134 -0.000001059 -0.000000951 19 6 -0.000000030 -0.000000604 -0.000001309 20 6 0.000000115 0.000002117 -0.000000638 21 6 -0.000000207 -0.000002033 0.000002592 22 6 0.000000065 -0.000002632 -0.000001099 23 6 0.000000200 0.000000929 -0.000001062 24 6 0.000000032 -0.000000286 -0.000000269 25 6 -0.000000347 0.000000044 0.000004157 26 6 -0.000000023 -0.000001018 -0.000000379 27 6 -0.000000042 0.000001209 0.000000164 28 6 -0.000000148 -0.000000390 0.000000358 29 6 -0.000000098 0.000001927 0.000000639 30 6 -0.000000011 0.000001189 0.000000630 31 6 0.000000273 0.000002036 0.000000993 32 1 0.000000033 -0.000001254 -0.000002231 33 1 -0.000000155 -0.000001332 0.000001342 34 1 -0.000000155 -0.000002357 0.000000530 35 1 0.000000245 0.000001895 -0.000002248 36 1 0.000000249 0.000001427 -0.000002997 37 1 0.000000263 0.000000659 -0.000003875 38 1 0.000000073 0.000001475 0.000001590 39 1 0.000000138 0.000002727 -0.000000003 40 1 0.000000053 -0.000001544 -0.000001563 41 1 0.000000188 0.000003248 -0.000000540 42 1 -0.000000319 -0.000002886 0.000002246 43 1 -0.000000058 -0.000003534 -0.000001022 44 1 -0.000000275 0.000000980 0.000004981 45 1 -0.000000057 -0.000002242 -0.000000776 46 1 0.000000115 0.000001772 0.000000220 47 1 0.000000004 -0.000000919 0.000000114 48 1 0.000000085 0.000003135 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000054 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -8.64D-12 DEPred=-2.34D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.78187703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 -0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 -0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 -0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87739 A3 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 0.00000 0.00000 2.26580 A6 1.95214 -0.00000 0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93040 0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90912 -0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 0.00000 0.00000 -0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 0.00000 0.00000 0.00000 1.94706 A17 1.85797 -0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A20 1.88355 -0.00000 0.00000 -0.00000 -0.00000 1.88355 A21 1.92879 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00826 D85 0.00616 0.00000 0.00000 -0.00000 -0.00000 0.00616 D86 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D87 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D88 0.00676 -0.00000 0.00000 0.00000 0.00000 0.00676 D89 -2.95248 -0.00000 0.00000 -0.00002 -0.00002 -2.95250 D90 0.18955 -0.00000 0.00000 -0.00002 -0.00002 0.18953 D91 0.19920 -0.00000 0.00000 -0.00003 -0.00003 0.19917 D92 -2.94196 -0.00000 0.00000 -0.00003 -0.00003 -2.94199 D93 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D94 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00328 -0.00000 0.00000 -0.00000 -0.00000 -0.00328 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D98 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D99 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13219 0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D104 -3.11791 0.00000 0.00000 -0.00000 -0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12257 D112 -0.01196 0.00000 0.00000 0.00000 0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.788599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575333 2.611100 2 9 0 -3.549001 -0.892833 1.752692 3 9 0 -6.948420 -0.977017 -1.461288 4 8 0 -0.786730 0.285408 -1.240549 5 7 0 -2.176551 2.001762 0.771934 6 7 0 1.562160 -1.048763 0.241943 7 7 0 -1.970158 2.735658 -0.340525 8 7 0 -3.793209 3.475030 0.761674 9 7 0 8.674526 0.822598 -1.718224 10 6 0 -1.503633 -0.190101 -0.129157 11 6 0 -0.871361 -1.552374 0.278020 12 6 0 -1.367104 0.826941 1.029323 13 6 0 -2.977653 -0.400930 -0.488532 14 6 0 -0.777689 -2.496323 -0.923311 15 6 0 0.491056 -1.368112 0.895000 16 6 0 -3.933640 -0.747351 0.463669 17 6 0 -3.427272 -0.257161 -1.801614 18 6 0 2.658338 -0.942804 1.073574 19 6 0 -5.271763 -0.946244 0.173271 20 6 0 -4.761827 -0.448895 -2.146708 21 6 0 -3.273781 2.445893 1.406096 22 6 0 2.401162 -1.189206 2.394509 23 6 0 -5.660481 -0.789915 -1.148784 24 6 0 3.961471 -0.574990 0.488686 25 6 0 -2.962989 3.608058 -0.300710 26 6 0 5.147286 -0.667894 1.228111 27 6 0 4.015768 -0.122121 -0.835236 28 6 0 6.361356 -0.307403 0.665623 29 6 0 5.226175 0.239291 -1.407619 30 6 0 6.402974 0.149119 -0.656871 31 6 0 7.661375 0.522276 -1.245550 32 1 0 -1.530181 -1.985205 1.038816 33 1 0 -0.318840 1.128038 1.100264 34 1 0 -1.690821 0.404717 1.980767 35 1 0 -0.106676 -2.071782 -1.670562 36 1 0 -1.762976 -2.646176 -1.370752 37 1 0 -0.385902 -3.465429 -0.607128 38 1 0 -1.007172 1.226929 -1.351391 39 1 0 -2.700810 0.003007 -2.562544 40 1 0 -5.980658 -1.210157 0.947722 41 1 0 -5.109365 -0.338272 -3.166617 42 1 0 -3.640988 1.995476 2.317823 43 1 0 3.078621 -1.157097 3.234630 44 1 0 -3.084593 4.365038 -1.061770 45 1 0 5.127617 -1.037418 2.247907 46 1 0 3.095195 -0.057294 -1.403579 47 1 0 7.278728 -0.382180 1.238598 48 1 0 5.267616 0.592355 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429332 0.000000 3 F 8.723038 4.678976 0.000000 4 O 4.542671 4.240033 6.293558 0.000000 5 N 4.969762 3.350251 6.052367 2.987903 0.000000 6 N 2.561670 5.332039 8.679638 3.081408 4.854334 7 N 5.886835 4.476633 6.310559 2.866055 1.348617 8 N 7.035516 4.485530 5.892168 4.818870 2.187283 9 N 9.349407 12.822035 15.728353 9.488525 11.195410 10 C 3.804293 2.866831 5.660346 1.405436 2.463544 11 C 2.836915 3.127204 6.347194 2.385509 3.818292 12 C 3.566937 2.870812 6.372480 2.404665 1.449709 13 C 4.982559 2.364634 4.128574 2.415933 2.829040 14 C 3.956138 4.172810 6.377745 2.799776 5.006340 15 C 1.746747 4.157352 7.813504 2.987881 4.299688 16 C 5.211773 1.353031 3.584286 3.724781 3.277195 17 C 6.212566 3.612753 3.610055 2.753478 3.645571 18 C 2.536693 6.244578 9.935618 4.328066 5.669004 19 C 6.519907 2.337806 2.341775 4.861211 4.316187 20 C 7.362225 4.107718 2.351574 4.142671 4.605197 21 C 5.809663 3.367932 5.782835 4.225855 1.342880 22 C 1.716806 5.992011 10.115675 5.054778 5.811237 23 C 7.466645 3.589917 1.338452 4.991813 4.860081 24 C 3.983416 7.622724 11.090075 5.126007 6.662972 25 C 7.005444 4.981755 6.184943 4.081594 2.085483 26 C 4.705202 8.714997 12.394939 6.497353 7.808568 27 C 4.970298 8.032254 11.015272 4.836770 6.740823 28 C 6.079880 9.986972 13.495268 7.421593 8.845303 29 C 6.288641 9.395370 12.235320 6.015402 7.915624 30 C 6.759824 10.292398 13.422928 7.214644 8.892807 31 C 8.194243 11.690360 14.688108 8.451426 10.151054 32 H 2.793707 2.403857 6.051800 3.302107 4.047830 33 H 3.273701 3.865685 7.412431 2.531472 2.079010 34 H 3.199780 2.277824 6.434227 3.347909 2.061010 35 H 4.393184 4.995817 6.931938 2.490728 5.181113 36 H 4.824819 4.002499 5.448222 3.092604 5.134732 37 H 3.899048 4.710859 7.070249 3.825004 5.915945 38 H 5.158982 4.537578 6.337814 0.973316 2.544862 39 H 6.411989 4.488120 4.496154 2.343315 3.922832 40 H 6.935415 2.581013 2.606578 5.831135 4.981822 41 H 8.315994 5.190557 2.588100 4.773248 5.439609 42 H 5.661358 2.944514 5.835795 4.871666 2.129410 43 H 2.453882 6.796421 11.073646 6.086787 6.607578 44 H 7.963921 5.981813 6.605023 4.685672 3.126034 45 H 4.432967 8.691941 12.632990 6.992759 8.047731 46 H 4.894653 7.403074 10.085803 3.900431 6.063322 47 H 6.784591 10.851948 14.493273 8.464245 9.762338 48 H 7.113974 9.871664 12.354620 6.178087 8.225991 6 7 8 9 10 6 N 0.000000 7 N 5.209451 0.000000 8 N 7.029567 2.255001 0.000000 9 N 7.611176 10.902622 12.985751 0.000000 10 C 3.205325 2.970250 4.412360 10.351117 0.000000 11 C 2.485347 4.469583 5.834887 10.037403 1.556069 12 C 3.566346 2.425563 3.601388 10.410734 1.547609 13 C 4.643617 3.297747 4.153458 11.780596 1.531774 14 C 2.987999 5.397707 6.898521 10.049453 2.544864 15 C 1.294501 4.942168 6.467513 8.865515 2.532863 16 C 5.508524 4.078399 4.235213 12.891519 2.562597 17 C 5.449513 3.635234 4.542423 12.150159 2.549901 18 C 1.380016 6.078958 7.825407 6.863330 4.397173 19 C 6.835037 4.972020 4.698936 14.184694 3.855128 20 C 6.786627 4.604029 4.979367 13.503181 3.841004 21 C 6.078997 2.198654 1.320684 12.456264 3.526881 22 C 2.314560 6.480232 7.924107 7.766404 4.755473 23 C 7.359869 5.167342 5.032525 14.436651 4.321898 24 C 2.458056 6.843406 8.752843 5.388561 5.513369 25 C 6.515937 1.322264 1.354851 12.049892 4.072488 26 C 3.737742 8.043804 9.864777 4.831551 6.804791 27 C 2.835344 6.651538 8.744698 4.834893 5.564797 28 C 4.874566 8.926739 10.836568 3.508617 7.905915 29 C 4.219614 7.691407 9.824720 3.511104 6.863611 30 C 5.067176 8.769242 10.818323 2.596150 7.931456 31 C 6.471570 9.923938 11.998133 1.157623 9.260194 32 H 3.327838 4.937885 5.917117 10.937142 2.141791 33 H 3.002223 2.717934 4.206454 9.429624 2.157013 34 H 3.964594 3.301471 3.915743 11.013519 2.200143 35 H 2.736651 5.324757 7.090375 9.246038 2.805021 36 H 4.026046 5.483469 6.792515 11.004299 2.764258 37 H 3.218096 6.405811 7.851963 10.085290 3.493644 38 H 3.784040 2.055591 4.157043 9.697079 1.936054 39 H 5.210018 3.597026 4.929372 11.436035 2.718803 40 H 7.577484 5.771754 5.174024 15.033755 4.716347 41 H 7.525446 5.224027 5.630720 13.908312 4.716929 42 H 6.375690 3.225888 2.152638 13.012963 3.915705 43 H 3.356720 7.309271 8.648362 7.730726 5.766039 44 H 7.252671 2.101676 2.149233 12.298646 4.911058 45 H 4.091027 8.444791 10.107038 5.636526 7.095200 46 H 2.457834 5.881195 8.038392 5.657044 4.773993 47 H 5.840959 9.887185 11.734280 3.484614 8.890305 48 H 4.855243 7.832827 10.030335 3.488476 7.194784 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879073 3.857660 2.487736 0.000000 16 C 3.171763 3.063571 1.393057 3.865572 4.488800 17 C 3.540499 3.665212 1.395353 3.578484 4.884591 18 C 3.669231 4.397515 5.873516 4.266996 2.215827 19 C 4.443186 4.373028 2.449141 4.878722 5.823138 20 C 4.715156 4.820692 2.436211 4.643492 6.139196 21 C 4.798991 2.529502 3.432450 6.006839 5.383479 22 C 3.914182 4.486470 6.153450 4.777193 2.434962 23 C 5.054976 5.078529 2.790128 5.177289 6.507901 24 C 4.935173 5.536372 7.009757 5.305177 3.583004 25 C 5.598204 3.471375 4.013412 6.513573 6.174335 26 C 6.157036 6.686652 8.308595 6.563314 4.720354 27 C 5.212389 5.775173 7.007558 5.349937 4.119443 28 C 7.349312 7.819725 9.410521 7.634268 5.969769 29 C 6.575058 7.053747 8.279939 6.615476 5.505193 30 C 7.528948 7.979775 9.398247 7.657106 6.297704 31 C 8.912520 9.315648 10.705806 8.968477 7.718096 32 H 1.095536 2.816887 2.633988 2.162736 2.118227 33 H 2.857617 1.092954 3.454171 4.176289 2.632267 34 H 2.720491 1.090097 2.898696 4.205177 3.013702 35 H 2.156734 4.157001 3.525826 1.090357 2.726636 36 H 2.170214 4.240239 2.700904 1.092451 3.442055 37 H 2.163085 4.697358 4.015269 1.092078 2.724735 38 H 3.224586 2.440767 2.697637 3.754800 3.745024 39 H 3.719529 3.919075 2.131040 3.554171 4.901284 40 H 5.164351 5.043937 3.425743 5.676783 6.473855 41 H 5.594662 5.741790 3.423487 5.334138 6.994428 42 H 4.941545 2.862910 3.749454 6.235358 5.514702 43 H 4.949762 5.344554 7.149278 5.826931 3.494838 44 H 6.458266 4.454275 4.801509 7.240114 7.034431 45 H 6.335090 6.866017 8.578380 6.859859 4.841220 46 H 4.560330 5.158779 6.151006 4.602038 3.712580 47 H 8.289513 8.732479 10.400801 8.605191 6.867505 48 H 7.044917 7.486987 8.529241 6.954253 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372383 0.000000 18 C 6.623018 6.765461 0.000000 19 C 1.383641 2.788754 7.981044 0.000000 20 C 2.754820 1.391721 8.103889 2.426868 0.000000 21 C 3.394170 4.197555 6.839874 4.125335 4.818350 22 C 6.637251 7.242016 1.368109 7.991664 8.513467 23 C 2.363005 2.386888 8.611911 1.386856 1.385542 24 C 7.897033 7.742094 1.474970 9.246077 9.113569 25 C 4.527253 4.172313 7.361950 5.128037 4.806495 26 C 9.113391 9.103350 2.508848 10.476008 10.470333 27 C 8.079057 7.506729 2.481873 9.378406 8.881043 28 C 10.306371 10.094901 3.779219 11.661045 11.474076 29 C 9.400925 8.676626 3.761310 10.682294 10.038926 30 C 10.435749 9.905011 4.267205 11.755358 11.279628 31 C 11.788883 11.129907 5.705714 13.093344 12.493646 32 H 2.764000 3.827941 4.316422 3.978448 4.790757 33 H 4.121786 4.472362 3.626664 5.449166 5.724480 34 H 2.942632 4.214232 4.642628 4.232645 5.214957 35 H 4.577632 3.786341 4.055882 5.598632 4.952868 36 H 3.417956 2.943283 5.331438 4.193490 3.797797 37 H 4.595759 4.579269 4.296021 5.552202 5.533398 38 H 3.969438 2.874389 4.901445 5.023346 4.187881 39 H 3.352741 1.083720 6.544951 3.872409 2.150564 40 H 2.153782 3.871282 8.644048 1.082569 3.411827 41 H 3.837792 2.167775 8.870282 3.398654 1.083160 42 H 3.323647 4.699980 7.061385 3.989016 5.211839 43 H 7.551022 8.276490 2.211950 8.896364 9.535878 44 H 5.402256 4.693562 8.106426 5.875267 5.211924 45 H 9.239807 9.497028 2.735936 10.604694 10.837901 46 H 7.305294 6.537657 2.666694 8.560530 7.901796 47 H 11.245047 11.130003 4.657203 12.608248 12.507586 48 H 9.738714 8.759000 4.631821 10.965080 10.087382 21 22 23 24 25 21 C 0.000000 22 C 6.811452 0.000000 23 C 4.763843 8.815012 0.000000 24 C 7.894064 2.538501 9.762657 0.000000 25 C 2.088158 7.684534 5.228562 8.128296 0.000000 26 C 8.980073 3.028770 11.066722 1.400548 9.295031 27 C 8.047098 3.765220 9.704332 1.400289 7.931142 28 C 10.048124 4.410188 12.167557 2.421230 10.159136 29 C 9.221460 4.947472 10.938260 2.420434 8.923914 30 C 10.157292 5.207354 12.109943 2.792413 9.990614 31 C 11.415303 6.621861 13.386675 4.230940 11.103687 32 H 4.775947 4.234025 4.824282 5.696455 5.927214 33 H 3.249915 3.800408 6.104907 4.647085 3.886483 34 H 2.646207 4.410907 5.194173 5.927440 4.133393 35 H 6.317101 4.857262 5.723652 4.842785 6.503506 36 H 5.993546 5.799999 4.322676 6.365267 6.457590 37 H 6.880163 4.686015 5.939103 5.334333 7.534552 38 H 3.771886 5.611258 5.075627 5.596447 3.255599 39 H 4.695326 7.212757 3.374477 7.350516 4.263921 40 H 4.572089 8.505794 2.162048 9.972967 5.820661 41 H 5.659563 9.383934 2.139944 9.782503 5.328590 42 H 1.081186 6.830495 4.884068 8.231065 3.149097 43 H 7.528485 1.079716 9.783713 2.942530 8.467962 44 H 3.131976 8.537506 5.763359 8.743845 1.080287 45 H 9.133761 2.734610 11.312905 2.160692 9.671287 46 H 7.397572 4.023478 8.789967 2.144554 7.166081 47 H 10.926184 5.077211 13.163927 3.406425 11.098839 48 H 9.545767 5.889418 11.089657 3.405707 9.021059 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724789 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522086 8.388423 33 H 5.755019 4.908960 6.846490 6.150329 7.016309 34 H 6.962520 6.385343 8.189888 7.704113 8.516572 35 H 6.162574 4.636108 7.099735 5.818032 6.952375 36 H 7.643259 6.328627 8.696060 7.561449 8.660603 37 H 6.466102 5.532129 7.557679 6.772085 7.691311 38 H 6.936969 5.226499 7.792158 6.311355 7.520260 39 H 8.741383 6.936258 9.624982 8.014161 9.302249 40 H 11.144675 10.212311 12.378200 11.543033 12.560919 41 H 11.163385 9.420728 12.093985 10.500050 11.792809 42 H 9.247419 8.547042 10.396148 9.776998 10.636683 43 H 2.923151 4.302701 4.254189 5.302110 5.282169 44 H 9.916541 8.402443 10.679023 9.284948 10.389988 45 H 1.084859 3.402903 2.135100 3.873315 3.387055 46 H 3.392595 1.083822 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406122 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339881 3.341169 0.000000 34 H 9.893761 2.573870 1.783483 0.000000 35 H 8.200755 3.061796 4.238082 4.687725 0.000000 36 H 9.943498 2.509401 4.736681 4.532751 1.778523 37 H 9.003779 2.491900 4.900982 4.835085 1.775137 38 H 8.697784 4.037876 2.548371 3.499527 3.434277 39 H 10.458441 4.277050 4.511722 4.671523 3.439464 40 H 13.925402 4.518378 6.127528 4.698691 6.488564 41 H 12.943062 5.762692 6.580689 6.223668 5.501830 42 H 11.941999 4.683715 3.643016 2.539148 6.703817 43 H 6.625251 5.171887 4.617370 5.172911 5.919770 44 H 11.413869 6.866896 4.775139 5.184957 7.118375 45 H 4.588771 6.832750 5.972452 6.974397 6.619829 46 H 4.605526 5.574607 4.396576 5.879898 3.792284 47 H 2.671226 8.955807 7.747447 9.034536 8.115551 48 H 2.672554 8.056059 6.631139 8.241793 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791464 0.000000 39 H 3.052552 4.605702 2.415220 0.000000 40 H 5.022580 6.229374 5.996738 4.954909 0.000000 41 H 4.444083 6.216204 4.751093 2.506494 4.295011 42 H 6.219120 6.998029 4.581570 5.354610 4.198489 43 H 6.846018 5.664841 6.588542 8.267702 9.343623 44 H 7.141378 8.294929 3.774557 4.628923 6.596063 45 H 7.947519 6.666735 7.464439 9.247010 11.185441 46 H 5.505018 4.936371 4.298996 5.911050 9.446100 47 H 9.679194 8.465205 8.829123 10.685889 13.288396 48 H 7.813031 7.194293 6.398692 7.991258 11.882546 41 42 43 44 45 41 H 0.000000 42 H 6.138533 0.000000 43 H 10.425428 7.478796 0.000000 44 H 5.536353 4.164859 9.324068 0.000000 45 H 11.601796 9.278565 2.277352 10.372121 0.000000 46 H 8.396551 7.964851 4.766846 7.606815 4.292404 47 H 13.148106 11.227563 4.714398 11.628680 2.464817 48 H 10.444498 10.192759 6.321586 9.266603 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620366 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5959899846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.chk" B after Tr= 0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2340 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000164 -0.000002901 -0.000001535 2 9 -0.000000075 -0.000002260 -0.000001059 3 9 0.000000239 0.000001190 -0.000001361 4 8 0.000000079 0.000001277 0.000000564 5 7 -0.000000115 -0.000000940 0.000002313 6 7 0.000000169 -0.000000385 -0.000001226 7 7 -0.000000346 0.000000226 0.000003127 8 7 -0.000000347 -0.000001395 0.000004023 9 7 0.000000114 0.000002507 0.000001482 10 6 -0.000000025 0.000000095 -0.000000421 11 6 0.000000039 -0.000000417 -0.000001726 12 6 -0.000000078 -0.000001335 0.000001090 13 6 0.000000105 0.000000314 -0.000000351 14 6 0.000000249 0.000001050 -0.000002765 15 6 -0.000000359 -0.000000944 -0.000001418 16 6 -0.000000002 -0.000000842 -0.000001159 17 6 0.000000153 0.000001741 -0.000000173 18 6 0.000000267 -0.000001031 -0.000000540 19 6 0.000000214 -0.000000560 -0.000001125 20 6 0.000000227 0.000002090 -0.000000656 21 6 -0.000000442 -0.000001647 0.000002877 22 6 -0.000000234 -0.000002526 -0.000001214 23 6 -0.000000150 0.000000847 -0.000001157 24 6 -0.000000026 -0.000000341 -0.000000380 25 6 -0.000000051 0.000000176 0.000003980 26 6 -0.000000173 -0.000001068 -0.000000320 27 6 0.000000160 0.000001169 0.000000306 28 6 0.000000193 -0.000000290 -0.000000090 29 6 0.000000077 0.000001990 0.000000634 30 6 -0.000000019 0.000001084 0.000000740 31 6 -0.000000142 0.000002029 0.000001239 32 1 0.000000100 -0.000001312 -0.000002241 33 1 -0.000000138 -0.000001325 0.000001421 34 1 -0.000000137 -0.000002401 0.000000476 35 1 0.000000206 0.000001865 -0.000002255 36 1 0.000000245 0.000001435 -0.000003021 37 1 0.000000268 0.000000611 -0.000003846 38 1 -0.000000058 0.000001476 0.000001362 39 1 0.000000112 0.000002718 -0.000000058 40 1 -0.000000019 -0.000001515 -0.000001635 41 1 0.000000173 0.000003239 -0.000000550 42 1 -0.000000192 -0.000003025 0.000002185 43 1 -0.000000183 -0.000003492 -0.000001075 44 1 -0.000000237 0.000000958 0.000004927 45 1 -0.000000055 -0.000002200 -0.000000807 46 1 0.000000018 0.000001845 0.000000242 47 1 -0.000000087 -0.000000914 0.000000028 48 1 0.000000120 0.000003131 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001450 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 0.000000070 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.82D-11 DEPred=-2.79D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.08165857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915138D-03 Quartic linear search produced a step of -0.29035. 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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30087 R2 3.24429 -0.00000 -0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 -0.00000 0.00000 0.00000 2.55686 R4 2.52931 -0.00000 -0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 -0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 -0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 -0.00000 0.00000 -0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 -0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 -0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 -0.00000 -0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 -0.00000 -0.00000 -0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 -0.00000 -0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 -0.00000 0.00000 -0.00000 2.06443 R28 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 -0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 -0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 0.00000 -0.00000 0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 -0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 -0.00000 0.00000 -0.00000 2.64616 R42 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 -0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 -0.00000 0.00000 -0.00000 1.87739 A3 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A4 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A5 2.26580 -0.00000 -0.00000 -0.00000 -0.00000 2.26580 A6 1.95214 -0.00000 0.00000 0.00000 0.00000 1.95214 A7 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A8 1.79068 0.00000 0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 0.00000 -0.00000 0.00000 0.00000 1.87115 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93040 -0.00000 0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A13 1.90912 -0.00000 -0.00000 -0.00000 -0.00000 1.90912 A14 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A15 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 0.00000 -0.00000 1.94706 A17 1.85797 -0.00000 -0.00000 -0.00000 -0.00000 1.85797 A18 1.91922 -0.00000 -0.00000 0.00000 0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 0.00000 0.00000 -0.00000 0.00000 1.88355 A21 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A22 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A23 1.87867 -0.00000 -0.00000 -0.00000 -0.00000 1.87867 A24 1.89046 -0.00000 -0.00000 -0.00000 -0.00000 1.89045 A25 1.95262 -0.00000 0.00000 -0.00000 0.00000 1.95262 A26 1.91227 0.00000 -0.00000 -0.00000 -0.00000 1.91227 A27 2.13440 0.00000 0.00000 0.00000 0.00000 2.13440 A28 2.11376 -0.00000 -0.00000 -0.00000 -0.00000 2.11376 A29 2.03502 -0.00000 -0.00000 -0.00000 -0.00000 2.03502 A30 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A31 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A32 1.91981 -0.00000 -0.00000 0.00000 -0.00000 1.91981 A33 1.90472 -0.00000 0.00000 -0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 -0.00000 0.00000 -0.00000 1.89986 A35 1.89697 0.00000 -0.00000 0.00000 -0.00000 1.89697 A36 1.98868 -0.00000 -0.00000 -0.00000 -0.00000 1.98868 A37 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 A38 2.17937 0.00000 -0.00000 0.00000 -0.00000 2.17937 A39 2.07470 0.00000 -0.00000 0.00000 0.00000 2.07470 A40 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 A41 2.16032 0.00000 0.00000 0.00000 0.00000 2.16032 A42 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A43 2.05950 -0.00000 0.00000 -0.00000 0.00000 2.05950 A44 2.09644 -0.00000 -0.00000 -0.00000 -0.00000 2.09644 A45 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A46 2.07369 -0.00000 0.00000 0.00000 0.00000 2.07369 A47 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A48 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 A49 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A50 2.12456 -0.00000 -0.00000 -0.00000 -0.00000 2.12456 A51 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A52 2.12597 0.00000 -0.00000 0.00000 0.00000 2.12597 A53 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A54 1.92693 -0.00000 -0.00000 -0.00000 -0.00000 1.92693 A55 2.13880 -0.00000 -0.00000 -0.00000 -0.00000 2.13880 A56 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A57 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A58 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A59 2.24973 -0.00000 -0.00000 -0.00000 -0.00000 2.24973 A60 2.06749 0.00000 0.00000 0.00000 0.00000 2.06749 A61 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A62 2.13239 -0.00000 -0.00000 -0.00000 -0.00000 2.13239 A63 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A64 2.08268 -0.00000 -0.00000 0.00000 -0.00000 2.08268 A65 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A66 2.00307 -0.00000 -0.00000 0.00000 0.00000 2.00307 A67 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A68 2.15585 0.00000 0.00000 -0.00000 0.00000 2.15585 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09848 0.00000 -0.00000 0.00000 -0.00000 2.09848 A71 2.07837 -0.00000 0.00000 -0.00000 0.00000 2.07837 A72 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A73 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A74 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A75 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A76 2.10465 0.00000 0.00000 0.00000 0.00000 2.10465 A77 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A78 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A79 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A80 2.08965 -0.00000 -0.00000 -0.00000 -0.00000 2.08965 A81 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A82 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00651 0.00000 0.00000 -0.00000 0.00000 0.00651 D2 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D4 3.12539 -0.00000 -0.00000 0.00000 -0.00000 3.12539 D5 -2.87868 -0.00000 -0.00001 0.00000 -0.00001 -2.87869 D6 -0.79970 -0.00000 -0.00001 0.00000 -0.00001 -0.79971 D7 1.32432 0.00000 -0.00001 0.00000 -0.00001 1.32432 D8 3.02913 -0.00000 0.00000 0.00000 0.00000 3.02913 D9 0.01535 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 -0.00000 0.00000 -0.00000 0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D106 -0.00575 0.00000 -0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 -0.00000 0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 -0.00000 0.00000 0.00000 -3.13900 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 -0.00000 -0.00000 -0.00000 -0.00000 -0.01196 D113 0.00144 0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D121 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.281351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575311 2.611104 2 9 0 -3.549006 -0.892825 1.752690 3 9 0 -6.948414 -0.977024 -1.461303 4 8 0 -0.786728 0.285416 -1.240545 5 7 0 -2.176560 2.001762 0.771943 6 7 0 1.562163 -1.048763 0.241943 7 7 0 -1.970176 2.735659 -0.340517 8 7 0 -3.793224 3.475024 0.761692 9 7 0 8.674534 0.822573 -1.718232 10 6 0 -1.503633 -0.190096 -0.129156 11 6 0 -0.871359 -1.552368 0.278020 12 6 0 -1.367107 0.826945 1.029327 13 6 0 -2.977651 -0.400928 -0.488534 14 6 0 -0.777686 -2.496317 -0.923310 15 6 0 0.491057 -1.368104 0.895001 16 6 0 -3.933642 -0.747347 0.463664 17 6 0 -3.427266 -0.257165 -1.801618 18 6 0 2.658340 -0.942797 1.073574 19 6 0 -5.271763 -0.946243 0.173262 20 6 0 -4.761819 -0.448901 -2.146716 21 6 0 -3.273788 2.445888 1.406110 22 6 0 2.401162 -1.189189 2.394510 23 6 0 -5.660477 -0.789919 -1.148794 24 6 0 3.961475 -0.574990 0.488685 25 6 0 -2.963010 3.608056 -0.300696 26 6 0 5.147289 -0.667896 1.228109 27 6 0 4.015773 -0.122124 -0.835239 28 6 0 6.361360 -0.307412 0.665620 29 6 0 5.226180 0.239282 -1.407623 30 6 0 6.402979 0.149107 -0.656876 31 6 0 7.661381 0.522259 -1.245556 32 1 0 -1.530179 -1.985200 1.038817 33 1 0 -0.318845 1.128046 1.100268 34 1 0 -1.690822 0.404716 1.980770 35 1 0 -0.106672 -2.071776 -1.670561 36 1 0 -1.762972 -2.646171 -1.370752 37 1 0 -0.385899 -3.465423 -0.607127 38 1 0 -1.007177 1.226936 -1.351390 39 1 0 -2.700802 0.003002 -2.562546 40 1 0 -5.980660 -1.210154 0.947711 41 1 0 -5.109354 -0.338282 -3.166627 42 1 0 -3.640989 1.995468 2.317838 43 1 0 3.078620 -1.157072 3.234633 44 1 0 -3.084620 4.365036 -1.061756 45 1 0 5.127619 -1.037419 2.247905 46 1 0 3.095199 -0.057294 -1.403580 47 1 0 7.278733 -0.382191 1.238593 48 1 0 5.267621 0.592345 -2.431957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723039 4.678976 0.000000 4 O 4.542665 4.240034 6.293557 0.000000 5 N 4.969750 3.350240 6.052367 2.987906 0.000000 6 N 2.561670 5.332047 8.679638 3.081411 4.854344 7 N 5.886825 4.476619 6.310549 2.866058 1.348616 8 N 7.035502 4.485512 5.892169 4.818876 2.187283 9 N 9.349406 12.822044 15.728352 9.488530 11.195432 10 C 3.804288 2.866832 5.660346 1.405436 2.463544 11 C 2.836916 3.127210 6.347193 2.385509 3.818291 12 C 3.566926 2.870809 6.372482 2.404665 1.449709 13 C 4.982556 2.364634 4.128575 2.415933 2.829040 14 C 3.956142 4.172814 6.377741 2.799778 5.006340 15 C 1.746747 4.157359 7.813504 2.987879 4.299688 16 C 5.211774 1.353031 3.584286 3.724781 3.277190 17 C 6.212561 3.612753 3.610055 2.753477 3.645576 18 C 2.536694 6.244585 9.935618 4.328066 5.669010 19 C 6.519909 2.337805 2.341775 4.861211 4.316182 20 C 7.362222 4.107718 2.351574 4.142670 4.605202 21 C 5.809647 3.367918 5.782842 4.225860 1.342880 22 C 1.716806 5.992017 10.115675 5.054773 5.811233 23 C 7.466645 3.589917 1.338452 4.991812 4.860081 24 C 3.983416 7.622733 11.090075 5.126009 6.662984 25 C 7.005433 4.981738 6.184934 4.081599 2.085482 26 C 4.705203 8.715006 12.394940 6.497355 7.808580 27 C 4.970297 8.032262 11.015271 4.836773 6.740839 28 C 6.079881 9.986981 13.495269 7.421595 8.845319 29 C 6.288641 9.395378 12.235319 6.015406 7.915643 30 C 6.759824 10.292407 13.422927 7.214648 8.892825 31 C 8.194243 11.690369 14.688108 8.451430 10.151074 32 H 2.793709 2.403864 6.051801 3.302107 4.047826 33 H 3.273690 3.865685 7.412433 2.531471 2.079010 34 H 3.199766 2.277825 6.434233 3.347908 2.061010 35 H 4.393187 4.995822 6.931934 2.490731 5.181116 36 H 4.824823 4.002503 5.448216 3.092605 5.134732 37 H 3.899056 4.710864 7.070244 3.825006 5.915945 38 H 5.158977 4.537576 6.337808 0.973316 2.544868 39 H 6.411982 4.488120 4.496153 2.343315 3.922841 40 H 6.935419 2.581013 2.606578 5.831134 4.981815 41 H 8.315990 5.190557 2.588100 4.773247 5.439616 42 H 5.661339 2.944502 5.835810 4.871671 2.129410 43 H 2.453881 6.796426 11.073646 6.086781 6.607570 44 H 7.963910 5.981794 6.605009 4.685677 3.126034 45 H 4.432967 8.691949 12.632991 6.992760 8.047740 46 H 4.894653 7.403081 10.085802 3.900434 6.063337 47 H 6.784592 10.851957 14.493273 8.464247 9.762354 48 H 7.113974 9.871673 12.354619 6.178092 8.226012 6 7 8 9 10 6 N 0.000000 7 N 5.209465 0.000000 8 N 7.029577 2.255001 0.000000 9 N 7.611176 10.902653 12.985781 0.000000 10 C 3.205328 2.970249 4.412362 10.351123 0.000000 11 C 2.485347 4.469582 5.834887 10.037402 1.556069 12 C 3.566354 2.425563 3.601388 10.410747 1.547609 13 C 4.643619 3.297740 4.153459 11.780599 1.531774 14 C 2.987996 5.397708 6.898522 10.049447 2.544865 15 C 1.294501 4.942170 6.467513 8.865515 2.532862 16 C 5.508528 4.078387 4.235204 12.891525 2.562598 17 C 5.449511 3.635233 4.542434 12.150159 2.549900 18 C 1.380016 6.078968 7.825413 6.863330 4.397174 19 C 6.835040 4.972006 4.698928 14.184698 3.855128 20 C 6.786625 4.604026 4.979378 13.503179 3.841003 21 C 6.079005 2.198654 1.320684 12.456286 3.526883 22 C 2.314559 6.480231 7.924102 7.766404 4.755471 23 C 7.359869 5.167333 5.032527 14.436652 4.321898 24 C 2.458056 6.843424 8.752857 5.388561 5.513372 25 C 6.515950 1.322263 1.354851 12.049927 4.072488 26 C 3.737741 8.043822 9.864791 4.831551 6.804794 27 C 2.835345 6.651560 8.744718 4.834893 5.564801 28 C 4.874566 8.926762 10.836588 3.508616 7.905919 29 C 4.219614 7.691433 9.824744 3.511104 6.863616 30 C 5.067176 8.769268 10.818346 2.596150 7.931461 31 C 6.471570 9.923967 11.998160 1.157623 9.260199 32 H 3.327838 4.937881 5.917112 10.937142 2.141790 33 H 3.002234 2.717936 4.206454 9.429640 2.157013 34 H 3.964598 3.301471 3.915742 11.013529 2.200143 35 H 2.736647 5.324762 7.090381 9.246032 2.805022 36 H 4.026043 5.483467 6.792515 11.004293 2.764258 37 H 3.218091 6.405812 7.851963 10.085282 3.493644 38 H 3.784049 2.055596 4.157051 9.697093 1.936054 39 H 5.210013 3.597032 4.929389 11.436032 2.718803 40 H 7.577489 5.771738 5.174009 15.033760 4.716347 41 H 7.525441 5.224026 5.630736 13.908307 4.716928 42 H 6.375694 3.225888 2.152638 13.012980 3.915707 43 H 3.356719 7.309267 8.648351 7.730726 5.766035 44 H 7.252685 2.101676 2.149233 12.298687 4.911058 45 H 4.091026 8.444806 10.107048 5.636525 7.095202 46 H 2.457835 5.881217 8.038410 5.657044 4.773997 47 H 5.840959 9.887208 11.734299 3.484614 8.890309 48 H 4.855244 7.832856 10.030362 3.488475 7.194790 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899266 3.069125 0.000000 15 C 1.506916 2.879072 3.857659 2.487736 0.000000 16 C 3.171765 3.063571 1.393056 3.865572 4.488802 17 C 3.540495 3.665214 1.395353 3.578478 4.884588 18 C 3.669232 4.397519 5.873517 4.266995 2.215827 19 C 4.443187 4.373028 2.449141 4.878722 5.823140 20 C 4.715153 4.820695 2.436212 4.643485 6.139193 21 C 4.798990 2.529501 3.432453 6.006839 5.383478 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054975 5.078532 2.790128 5.177285 6.507900 24 C 4.935173 5.536380 7.009759 5.305174 3.583005 25 C 5.598204 3.471375 4.013408 6.513574 6.174337 26 C 6.157035 6.686660 8.308597 6.563311 4.720355 27 C 5.212389 5.775183 7.007561 5.349934 4.119444 28 C 7.349312 7.819735 9.410523 7.634264 5.969769 29 C 6.575058 7.053758 8.279942 6.615472 5.505194 30 C 7.528947 7.979786 9.398250 7.657102 6.297704 31 C 8.912520 9.315660 10.705809 8.968472 7.718096 32 H 1.095536 2.816885 2.633988 2.162736 2.118227 33 H 2.857618 1.092954 3.454172 4.176291 2.632269 34 H 2.720488 1.090097 2.898699 4.205175 3.013699 35 H 2.156734 4.157003 3.525825 1.090357 2.726636 36 H 2.170214 4.240238 2.700901 1.092451 3.442055 37 H 2.163085 4.697358 4.015267 1.092078 2.724736 38 H 3.224586 2.440770 2.697634 3.754801 3.745025 39 H 3.719524 3.919079 2.131040 3.554162 4.901279 40 H 5.164354 5.043937 3.425743 5.676784 6.473859 41 H 5.594658 5.741794 3.423487 5.334129 6.994423 42 H 4.941543 2.862909 3.749460 6.235357 5.514697 43 H 4.949762 5.344547 7.149275 5.826934 3.494838 44 H 6.458266 4.454275 4.801503 7.240116 7.034434 45 H 6.335090 6.866022 8.578381 6.859856 4.841220 46 H 4.560330 5.158788 6.151008 4.602035 3.712581 47 H 8.289512 8.732488 10.400804 8.605187 6.867505 48 H 7.044917 7.486999 8.529244 6.954250 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623022 6.765459 0.000000 19 C 1.383641 2.788753 7.981047 0.000000 20 C 2.754820 1.391721 8.103886 2.426868 0.000000 21 C 3.394166 4.197567 6.839877 4.125333 4.818363 22 C 6.637253 7.242012 1.368108 7.991667 8.513463 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897037 7.742092 1.474970 9.246080 9.113567 25 C 4.527241 4.172317 7.361960 5.128022 4.806496 26 C 9.113396 9.103348 2.508848 10.476011 10.470331 27 C 8.079062 7.506727 2.481873 9.378409 8.881040 28 C 10.306376 10.094899 3.779219 11.661049 11.474074 29 C 9.400930 8.676625 3.761310 10.682297 10.038923 30 C 10.435754 9.905010 4.267204 11.755361 11.279626 31 C 11.788888 11.129906 5.705714 13.093347 12.493644 32 H 2.764003 3.827939 4.316423 3.978450 4.790755 33 H 4.121786 4.472363 3.626670 5.449166 5.724482 34 H 2.942635 4.214236 4.642629 4.232649 5.214963 35 H 4.577633 3.786335 4.055880 5.598631 4.952862 36 H 3.417955 2.943275 5.331437 4.193488 3.797788 37 H 4.595759 4.579262 4.296020 5.552201 5.533391 38 H 3.969434 2.874385 4.901450 5.023341 4.187876 39 H 3.352740 1.083720 6.544946 3.872409 2.150563 40 H 2.153782 3.871281 8.644053 1.082569 3.411826 41 H 3.837792 2.167775 8.870277 3.398654 1.083160 42 H 3.323649 4.699994 7.061384 3.989021 5.211856 43 H 7.551023 8.276485 2.211950 8.896366 9.535875 44 H 5.402241 4.693563 8.106437 5.875248 5.211921 45 H 9.239811 9.497026 2.735936 10.604697 10.837899 46 H 7.305298 6.537655 2.666694 8.560532 7.901793 47 H 11.245052 11.130001 4.657203 12.608252 12.507584 48 H 9.738719 8.758999 4.631821 10.965083 10.087380 21 22 23 24 25 21 C 0.000000 22 C 6.811445 0.000000 23 C 4.763850 8.815012 0.000000 24 C 7.894074 2.538501 9.762658 0.000000 25 C 2.088158 7.684531 5.228554 8.128313 0.000000 26 C 8.980082 3.028771 11.066723 1.400548 9.295050 27 C 8.047113 3.765219 9.704333 1.400289 7.931165 28 C 10.048138 4.410189 12.167558 2.421230 10.159160 29 C 9.221479 4.947471 10.938260 2.420435 8.923942 30 C 10.157310 5.207354 12.109943 2.792413 9.990643 31 C 11.415324 6.621861 13.386675 4.230940 11.103719 32 H 4.775942 4.234026 4.824282 5.696455 5.927209 33 H 3.249914 3.800404 6.104908 4.647096 3.886484 34 H 2.646205 4.410900 5.194179 5.927444 4.133392 35 H 6.317105 4.857262 5.723648 4.842781 6.503513 36 H 5.993546 5.800001 4.322670 6.365264 6.457589 37 H 6.880162 4.686019 5.939099 5.334329 7.534553 38 H 3.771893 5.611257 5.075623 5.596456 3.255606 39 H 4.695342 7.212750 3.374477 7.350512 4.263933 40 H 4.572082 8.505798 2.162048 9.972973 5.820643 41 H 5.659579 9.383930 2.139944 9.782498 5.328596 42 H 1.081186 6.830483 4.884081 8.231070 3.149098 43 H 7.528473 1.079716 9.783713 2.942530 8.467956 44 H 3.131976 8.537505 5.763347 8.743865 1.080287 45 H 9.133767 2.734611 11.312906 2.160692 9.671302 46 H 7.397586 4.023477 8.789967 2.144554 7.166103 47 H 10.926198 5.077213 13.163928 3.406425 11.098863 48 H 9.545788 5.889418 11.089657 3.405707 9.021091 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455810 2.456938 1.438528 32 H 6.808796 6.143347 8.076549 7.522086 8.388423 33 H 5.755030 4.908973 6.846502 6.150342 7.016323 34 H 6.962525 6.385349 8.189895 7.704121 8.516579 35 H 6.162570 4.636103 7.099730 5.818027 6.952369 36 H 7.643256 6.328624 8.696055 7.561445 8.660598 37 H 6.466097 5.532124 7.557673 6.772080 7.691305 38 H 6.936978 5.226510 7.792169 6.311368 7.520272 39 H 8.741379 6.936254 9.624978 8.014157 9.302245 40 H 11.144681 10.212316 12.378206 11.543038 12.560924 41 H 11.163381 9.420724 12.093980 10.500044 11.792804 42 H 9.247424 8.547052 10.396157 9.777011 10.636695 43 H 2.923153 4.302700 4.254190 5.302109 5.282169 44 H 9.916563 8.402470 10.679052 9.284981 10.390021 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339896 3.341169 0.000000 34 H 9.893770 2.573866 1.783483 0.000000 35 H 8.200749 3.061796 4.238085 4.687725 0.000000 36 H 9.943493 2.509402 4.736682 4.532750 1.778523 37 H 9.003772 2.491900 4.900984 4.835082 1.775137 38 H 8.697797 4.037876 2.548374 3.499530 3.434280 39 H 10.458438 4.277046 4.511724 4.671527 3.439455 40 H 13.925407 4.518382 6.127529 4.698695 6.488565 41 H 12.943057 5.762689 6.580691 6.223673 5.501821 42 H 11.942014 4.683709 3.643013 2.539145 6.703819 43 H 6.625251 5.171888 4.617363 5.172903 5.919771 44 H 11.413906 6.866891 4.775141 5.184956 7.118382 45 H 4.588771 6.832749 5.972460 6.974400 6.619825 46 H 4.605526 5.574607 4.396587 5.879904 3.792281 47 H 2.671226 8.955807 7.747459 9.034542 8.115546 48 H 2.672554 8.056060 6.631153 8.241802 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946208 4.791466 0.000000 39 H 3.052543 4.605693 2.415218 0.000000 40 H 5.022580 6.229375 5.996733 4.954909 0.000000 41 H 4.444073 6.216194 4.751089 2.506494 4.295010 42 H 6.219120 6.998025 4.581576 5.354626 4.198490 43 H 6.846020 5.664847 6.588538 8.267694 9.343628 44 H 7.141376 8.294930 3.774564 4.628933 6.596040 45 H 7.947517 6.666731 7.464447 9.247005 11.185447 46 H 5.505015 4.936367 4.299007 5.911046 9.446104 47 H 9.679190 8.465199 8.829134 10.685886 13.288402 48 H 7.813027 7.194288 6.398705 7.991255 11.882550 41 42 43 44 45 41 H 0.000000 42 H 6.138554 0.000000 43 H 10.425423 7.478781 0.000000 44 H 5.536355 4.164859 9.324063 0.000000 45 H 11.601792 9.278566 2.277355 10.372139 0.000000 46 H 8.396545 7.964861 4.766844 7.606840 4.292403 47 H 13.148102 11.227571 4.714400 11.628708 2.464817 48 H 10.444493 10.192775 6.321584 9.266639 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5958979731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3376 2495. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000014 -0.000003023 -0.000001651 2 9 -0.000000022 -0.000002300 -0.000001121 3 9 0.000000152 0.000001182 -0.000001351 4 8 0.000000114 0.000001376 0.000000484 5 7 -0.000000092 -0.000001051 0.000002250 6 7 0.000000011 -0.000000131 -0.000001021 7 7 -0.000000264 0.000000258 0.000003216 8 7 -0.000000352 -0.000001183 0.000003855 9 7 0.000000039 0.000002622 0.000001535 10 6 -0.000000002 0.000000038 -0.000000208 11 6 0.000000102 -0.000000389 -0.000001701 12 6 -0.000000197 -0.000001311 0.000001014 13 6 0.000000068 0.000000352 -0.000000450 14 6 0.000000249 0.000001004 -0.000002753 15 6 0.000000026 -0.000001024 -0.000001441 16 6 -0.000000055 -0.000000815 -0.000000933 17 6 0.000000105 0.000001768 -0.000000365 18 6 0.000000030 -0.000001118 -0.000000822 19 6 0.000000097 -0.000000591 -0.000001231 20 6 0.000000110 0.000002108 -0.000000644 21 6 -0.000000265 -0.000001880 0.000002842 22 6 -0.000000093 -0.000002570 -0.000001103 23 6 0.000000089 0.000000880 -0.000001126 24 6 -0.000000009 -0.000000303 -0.000000342 25 6 -0.000000157 0.000000155 0.000003987 26 6 -0.000000018 -0.000001102 -0.000000359 27 6 0.000000067 0.000001232 0.000000222 28 6 0.000000033 -0.000000262 -0.000000007 29 6 0.000000152 0.000001970 0.000000703 30 6 0.000000050 0.000001201 0.000000646 31 6 -0.000000142 0.000001836 0.000001212 32 1 0.000000079 -0.000001337 -0.000002219 33 1 -0.000000170 -0.000001301 0.000001390 34 1 -0.000000125 -0.000002429 0.000000499 35 1 0.000000214 0.000001885 -0.000002257 36 1 0.000000244 0.000001423 -0.000003007 37 1 0.000000267 0.000000651 -0.000003862 38 1 -0.000000044 0.000001426 0.000001459 39 1 0.000000116 0.000002725 -0.000000029 40 1 0.000000016 -0.000001526 -0.000001599 41 1 0.000000191 0.000003256 -0.000000529 42 1 -0.000000265 -0.000002958 0.000002235 43 1 -0.000000103 -0.000003508 -0.000001012 44 1 -0.000000253 0.000000988 0.000004955 45 1 -0.000000062 -0.000002228 -0.000000787 46 1 0.000000061 0.000001794 0.000000227 47 1 -0.000000085 -0.000000919 0.000000072 48 1 0.000000073 0.000003126 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001451 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 0.000000034 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 5.46D-12 DEPred=-1.28D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.64402372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 -0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 0.00000 0.00000 0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 -0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 0.00000 0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 0.00000 0.00000 -0.00000 -0.00000 2.56030 R15 2.18759 0.00000 0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 0.00000 0.00000 -0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 0.00000 -0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 0.00000 0.00000 2.89463 R19 2.89258 -0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 -0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R35 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 -0.00000 0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 -0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 -0.00000 0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87739 -0.00000 0.00000 0.00000 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0.00000 3.13295 D120 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D123 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.635522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742422 -1.575330 2.611103 2 9 0 -3.549004 -0.892829 1.752692 3 9 0 -6.948418 -0.977009 -1.461294 4 8 0 -0.786726 0.285405 -1.240546 5 7 0 -2.176550 2.001760 0.771936 6 7 0 1.562160 -1.048768 0.241944 7 7 0 -1.970158 2.735655 -0.340524 8 7 0 -3.793210 3.475027 0.761675 9 7 0 8.674522 0.822606 -1.718227 10 6 0 -1.503632 -0.190102 -0.129156 11 6 0 -0.871362 -1.552376 0.278022 12 6 0 -1.367103 0.826940 1.029325 13 6 0 -2.977651 -0.400930 -0.488532 14 6 0 -0.777690 -2.496326 -0.923307 15 6 0 0.491055 -1.368114 0.895002 16 6 0 -3.933641 -0.747347 0.463668 17 6 0 -3.427268 -0.257163 -1.801615 18 6 0 2.658338 -0.942806 1.073575 19 6 0 -5.271763 -0.946238 0.173267 20 6 0 -4.761823 -0.448893 -2.146711 21 6 0 -3.273780 2.445891 1.406097 22 6 0 2.401162 -1.189205 2.394510 23 6 0 -5.660480 -0.789909 -1.148788 24 6 0 3.961471 -0.574992 0.488686 25 6 0 -2.962989 3.608055 -0.300709 26 6 0 5.147286 -0.667896 1.228109 27 6 0 4.015766 -0.122121 -0.835236 28 6 0 6.361355 -0.307403 0.665620 29 6 0 5.226172 0.239293 -1.407620 30 6 0 6.402972 0.149121 -0.656873 31 6 0 7.661371 0.522282 -1.245553 32 1 0 -1.530182 -1.985206 1.038820 33 1 0 -0.318839 1.128036 1.100266 34 1 0 -1.690821 0.404715 1.980769 35 1 0 -0.106677 -2.071786 -1.670559 36 1 0 -1.762977 -2.646179 -1.370748 37 1 0 -0.385905 -3.465432 -0.607123 38 1 0 -1.007170 1.226926 -1.351391 39 1 0 -2.700805 0.003003 -2.562544 40 1 0 -5.980660 -1.210148 0.947718 41 1 0 -5.109359 -0.338271 -3.166621 42 1 0 -3.640987 1.995473 2.317824 43 1 0 3.078621 -1.157093 3.234632 44 1 0 -3.084594 4.365035 -1.061770 45 1 0 5.127619 -1.037422 2.247904 46 1 0 3.095192 -0.057293 -1.403577 47 1 0 7.278728 -0.382180 1.238593 48 1 0 5.267611 0.592360 -2.431953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429336 0.000000 3 F 8.723041 4.678976 0.000000 4 O 4.542668 4.240034 6.293558 0.000000 5 N 4.969760 3.350247 6.052364 2.987903 0.000000 6 N 2.561670 5.332042 8.679638 3.081406 4.854334 7 N 5.886832 4.476628 6.310553 2.866055 1.348617 8 N 7.035513 4.485522 5.892160 4.818871 2.187283 9 N 9.349406 12.822034 15.728346 9.488518 11.195404 10 C 3.804292 2.866831 5.660346 1.405436 2.463543 11 C 2.836916 3.127206 6.347195 2.385509 3.818291 12 C 3.566934 2.870811 6.372480 2.404665 1.449709 13 C 4.982560 2.364634 4.128575 2.415933 2.829039 14 C 3.956139 4.172811 6.377746 2.799777 5.006339 15 C 1.746747 4.157356 7.813505 2.987879 4.299688 16 C 5.211776 1.353031 3.584286 3.724781 3.277192 17 C 6.212565 3.612753 3.610055 2.753478 3.645571 18 C 2.536693 6.244581 9.935618 4.328063 5.669003 19 C 6.519910 2.337806 2.341775 4.861211 4.316184 20 C 7.362226 4.107718 2.351574 4.142671 4.605197 21 C 5.809659 3.367926 5.782832 4.225856 1.342880 22 C 1.716806 5.992015 10.115676 5.054774 5.811235 23 C 7.466647 3.589917 1.338452 4.991813 4.860079 24 C 3.983416 7.622727 11.090073 5.126003 6.662971 25 C 7.005441 4.981749 6.184934 4.081594 2.085482 26 C 4.705203 8.715001 12.394939 6.497349 7.808568 27 C 4.970297 8.032254 11.015268 4.836764 6.740820 28 C 6.079881 9.986975 13.495266 7.421588 8.845302 29 C 6.288640 9.395370 12.235314 6.015395 7.915620 30 C 6.759824 10.292399 13.422924 7.214638 8.892804 31 C 8.194243 11.690360 14.688103 8.451419 10.151049 32 H 2.793708 2.403860 6.051803 3.302107 4.047828 33 H 3.273698 3.865685 7.412431 2.531472 2.079010 34 H 3.199777 2.277824 6.434228 3.347909 2.061010 35 H 4.393184 4.995819 6.931938 2.490729 5.181113 36 H 4.824820 4.002500 5.448222 3.092605 5.134732 37 H 3.899050 4.710861 7.070250 3.825005 5.915945 38 H 5.158980 4.537578 6.337810 0.973316 2.544864 39 H 6.411987 4.488120 4.496154 2.343315 3.922834 40 H 6.935420 2.581013 2.606578 5.831134 4.981818 41 H 8.315994 5.190557 2.588100 4.773247 5.439609 42 H 5.661354 2.944507 5.835793 4.871666 2.129410 43 H 2.453881 6.796425 11.073647 6.086783 6.607574 44 H 7.963918 5.981806 6.605012 4.685673 3.126034 45 H 4.432968 8.691946 12.632992 6.992756 8.047732 46 H 4.894652 7.403073 10.085798 3.900424 6.063317 47 H 6.784592 10.851951 14.493272 8.464240 9.762337 48 H 7.113974 9.871663 12.354613 6.178080 8.225985 6 7 8 9 10 6 N 0.000000 7 N 5.209453 0.000000 8 N 7.029568 2.255001 0.000000 9 N 7.611176 10.902615 12.985745 0.000000 10 C 3.205324 2.970249 4.412359 10.351113 0.000000 11 C 2.485347 4.469582 5.834886 10.037402 1.556068 12 C 3.566347 2.425563 3.601388 10.410729 1.547609 13 C 4.643616 3.297744 4.153455 11.780590 1.531774 14 C 2.987999 5.397707 6.898519 10.049453 2.544864 15 C 1.294501 4.942167 6.467512 8.865514 2.532862 16 C 5.508525 4.078394 4.235206 12.891516 2.562597 17 C 5.449511 3.635233 4.542422 12.150151 2.549900 18 C 1.380016 6.078958 7.825407 6.863330 4.397172 19 C 6.835038 4.972013 4.698928 14.184690 3.855128 20 C 6.786625 4.604026 4.979364 13.503172 3.841004 21 C 6.078997 2.198654 1.320684 12.456258 3.526881 22 C 2.314560 6.480230 7.924106 7.766404 4.755472 23 C 7.359869 5.167337 5.032519 14.436645 4.321898 24 C 2.458056 6.843405 8.752842 5.388561 5.513368 25 C 6.515938 1.322263 1.354851 12.049885 4.072487 26 C 3.737742 8.043803 9.864777 4.831550 6.804790 27 C 2.835344 6.651534 8.744695 4.834892 5.564794 28 C 4.874566 8.926737 10.836567 3.508616 7.905913 29 C 4.219614 7.691402 9.824716 3.511104 6.863607 30 C 5.067175 8.769238 10.818320 2.596150 7.931453 31 C 6.471570 9.923933 11.998128 1.157623 9.260190 32 H 3.327838 4.937884 5.917114 10.937142 2.141791 33 H 3.002225 2.717935 4.206454 9.429620 2.157013 34 H 3.964594 3.301471 3.915743 11.013515 2.200143 35 H 2.736649 5.324758 7.090375 9.246038 2.805021 36 H 4.026045 5.483468 6.792512 11.004299 2.764258 37 H 3.218095 6.405811 7.851961 10.085294 3.493644 38 H 3.784040 2.055592 4.157044 9.697072 1.936054 39 H 5.210014 3.597027 4.929374 11.436025 2.718803 40 H 7.577486 5.771747 5.174013 15.033752 4.716347 41 H 7.525443 5.224024 5.630719 13.908301 4.716929 42 H 6.375690 3.225888 2.152638 13.012958 3.915704 43 H 3.356720 7.309267 8.648358 7.730726 5.766037 44 H 7.252672 2.101676 2.149233 12.298639 4.911057 45 H 4.091027 8.444792 10.107040 5.636525 7.095199 46 H 2.457834 5.881191 8.038387 5.657044 4.773989 47 H 5.840959 9.887184 11.734279 3.484614 8.890303 48 H 4.855243 7.832821 10.030329 3.488475 7.194779 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530893 0.000000 14 C 1.530689 3.899266 3.069127 0.000000 15 C 1.506916 2.879072 3.857659 2.487735 0.000000 16 C 3.171765 3.063571 1.393056 3.865572 4.488802 17 C 3.540498 3.665212 1.395353 3.578483 4.884590 18 C 3.669232 4.397515 5.873515 4.266996 2.215827 19 C 4.443187 4.373027 2.449141 4.878723 5.823140 20 C 4.715156 4.820693 2.436212 4.643491 6.139195 21 C 4.798990 2.529501 3.432448 6.006837 5.383478 22 C 3.914182 4.486467 6.153449 4.777193 2.434962 23 C 5.054977 5.078529 2.790128 5.177290 6.507901 24 C 4.935173 5.536371 7.009755 5.305177 3.583004 25 C 5.598203 3.471375 4.013409 6.513572 6.174334 26 C 6.157036 6.686652 8.308594 6.563314 4.720355 27 C 5.212388 5.775170 7.007555 5.349938 4.119443 28 C 7.349312 7.819724 9.410518 7.634268 5.969769 29 C 6.575057 7.053744 8.279934 6.615476 5.505193 30 C 7.528947 7.979772 9.398243 7.657107 6.297704 31 C 8.912520 9.315644 10.705801 8.968477 7.718095 32 H 1.095536 2.816886 2.633989 2.162737 2.118227 33 H 2.857617 1.092954 3.454171 4.176290 2.632267 34 H 2.720490 1.090097 2.898697 4.205176 3.013701 35 H 2.156734 4.157002 3.525825 1.090357 2.726636 36 H 2.170214 4.240239 2.700904 1.092451 3.442054 37 H 2.163085 4.697358 4.015269 1.092078 2.724736 38 H 3.224586 2.440769 2.697635 3.754800 3.745023 39 H 3.719528 3.919076 2.131040 3.554168 4.901282 40 H 5.164353 5.043937 3.425743 5.676785 6.473858 41 H 5.594662 5.741791 3.423487 5.334136 6.994426 42 H 4.941543 2.862909 3.749453 6.235355 5.514700 43 H 4.949762 5.344551 7.149277 5.826932 3.494838 44 H 6.458265 4.454275 4.801506 7.240113 7.034431 45 H 6.335091 6.866017 8.578380 6.859859 4.841221 46 H 4.560329 5.158775 6.151001 4.602039 3.712580 47 H 8.289513 8.732477 10.400799 8.605191 6.867505 48 H 7.044916 7.486982 8.529235 6.954255 6.142277 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623019 6.765459 0.000000 19 C 1.383641 2.788754 7.981045 0.000000 20 C 2.754820 1.391721 8.103887 2.426868 0.000000 21 C 3.394166 4.197556 6.839873 4.125330 4.818350 22 C 6.637252 7.242014 1.368109 7.991667 8.513466 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897033 7.742090 1.474970 9.246077 9.113565 25 C 4.527247 4.172311 7.361950 5.128028 4.806491 26 C 9.113392 9.103346 2.508848 10.476009 10.470330 27 C 8.079055 7.506723 2.481873 9.378404 8.881037 28 C 10.306371 10.094896 3.779219 11.661045 11.474072 29 C 9.400922 8.676619 3.761310 10.682290 10.038919 30 C 10.435748 9.905005 4.267204 11.755355 11.279622 31 C 11.788880 11.129899 5.705714 13.093340 12.493639 32 H 2.764003 3.827942 4.316423 3.978451 4.790758 33 H 4.121786 4.472362 3.626663 5.449165 5.724480 34 H 2.942633 4.214233 4.642628 4.232645 5.214958 35 H 4.577633 3.786339 4.055882 5.598632 4.952867 36 H 3.417956 2.943282 5.331438 4.193491 3.797796 37 H 4.595760 4.579268 4.296022 5.552203 5.533398 38 H 3.969437 2.874386 4.901444 5.023344 4.187878 39 H 3.352740 1.083720 6.544947 3.872409 2.150564 40 H 2.153782 3.871281 8.644050 1.082569 3.411827 41 H 3.837792 2.167775 8.870279 3.398654 1.083160 42 H 3.323643 4.699981 7.061384 3.989012 5.211839 43 H 7.551023 8.276488 2.211950 8.896366 9.535877 44 H 5.402249 4.693560 8.106426 5.875257 5.211919 45 H 9.239809 9.497026 2.735936 10.604696 10.837899 46 H 7.305291 6.537650 2.666694 8.560526 7.901790 47 H 11.245047 11.129998 4.657203 12.608248 12.507582 48 H 9.738710 8.758992 4.631820 10.965075 10.087374 21 22 23 24 25 21 C 0.000000 22 C 6.811450 0.000000 23 C 4.763841 8.815013 0.000000 24 C 7.894063 2.538501 9.762656 0.000000 25 C 2.088158 7.684532 5.228555 8.128295 0.000000 26 C 8.980073 3.028771 11.066722 1.400548 9.295031 27 C 8.047095 3.765219 9.704328 1.400289 7.931138 28 C 10.048123 4.410189 12.167555 2.421230 10.159134 29 C 9.221456 4.947472 10.938255 2.420434 8.923909 30 C 10.157289 5.207354 12.109939 2.792413 9.990611 31 C 11.415299 6.621861 13.386669 4.230940 11.103682 32 H 4.775945 4.234026 4.824284 5.696455 5.927212 33 H 3.249915 3.800405 6.104907 4.647084 3.886483 34 H 2.646206 4.410905 5.194174 5.927440 4.133393 35 H 6.317101 4.857261 5.723651 4.842784 6.503507 36 H 5.993544 5.800000 4.322676 6.365267 6.457589 37 H 6.880161 4.686017 5.939104 5.334334 7.534552 38 H 3.771888 5.611256 5.075625 5.596444 3.255600 39 H 4.695329 7.212753 3.374477 7.350510 4.263923 40 H 4.572082 8.505797 2.162048 9.972969 5.820652 41 H 5.659563 9.383932 2.139944 9.782498 5.328587 42 H 1.081186 6.830492 4.884066 8.231064 3.149098 43 H 7.528481 1.079716 9.783714 2.942530 8.467958 44 H 3.131976 8.537504 5.763350 8.743844 1.080287 45 H 9.133762 2.734611 11.312906 2.160692 9.671288 46 H 7.397567 4.023477 8.789962 2.144554 7.166076 47 H 10.926183 5.077213 13.163926 3.406425 11.098838 48 H 9.545761 5.889418 11.089650 3.405707 9.021053 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808797 6.143347 8.076550 7.522085 8.388423 33 H 5.755019 4.908958 6.846488 6.150325 7.016306 34 H 6.962521 6.385341 8.189888 7.704111 8.516570 35 H 6.162573 4.636108 7.099734 5.818032 6.952374 36 H 7.643259 6.328627 8.696059 7.561449 8.660603 37 H 6.466103 5.532131 7.557681 6.772089 7.691314 38 H 6.936966 5.226493 7.792154 6.311349 7.520254 39 H 8.741378 6.936251 9.624975 8.014152 9.302240 40 H 11.144678 10.212310 12.378202 11.543031 12.560918 41 H 11.163381 9.420721 12.093979 10.500041 11.792801 42 H 9.247419 8.547038 10.396147 9.776994 10.636679 43 H 2.923153 4.302701 4.254191 5.302109 5.282169 44 H 9.916541 8.402440 10.679022 9.284943 10.389984 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150532 3.874961 1.084188 3.406121 2.154536 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797474 0.000000 33 H 8.339877 3.341168 0.000000 34 H 9.893758 2.573868 1.783483 0.000000 35 H 8.200755 3.061796 4.238084 4.687725 0.000000 36 H 9.943498 2.509402 4.736681 4.532751 1.778523 37 H 9.003783 2.491900 4.900983 4.835083 1.775137 38 H 8.697777 4.037876 2.548373 3.499529 3.434277 39 H 10.458432 4.277050 4.511723 4.671524 3.439461 40 H 13.925400 4.518382 6.127528 4.698692 6.488565 41 H 12.943052 5.762693 6.580689 6.223669 5.501828 42 H 11.941995 4.683712 3.643015 2.539147 6.703816 43 H 6.625251 5.171888 4.617365 5.172909 5.919770 44 H 11.413863 6.866894 4.775140 5.184957 7.118376 45 H 4.588770 6.832751 5.972452 6.974399 6.619827 46 H 4.605526 5.574606 4.396572 5.879895 3.792285 47 H 2.671226 8.955808 7.747446 9.034536 8.115549 48 H 2.672553 8.056059 6.631134 8.241789 6.046516 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946209 4.791464 0.000000 39 H 3.052550 4.605700 2.415218 0.000000 40 H 5.022581 6.229376 5.996736 4.954909 0.000000 41 H 4.444082 6.216203 4.751090 2.506494 4.295010 42 H 6.219117 6.998025 4.581571 5.354612 4.198484 43 H 6.846019 5.664843 6.588539 8.267698 9.343627 44 H 7.141376 8.294928 3.774558 4.628923 6.596052 45 H 7.947519 6.666735 7.464438 9.247006 11.185445 46 H 5.505017 4.936374 4.298990 5.911042 9.446097 47 H 9.679194 8.465206 8.829120 10.685883 13.288398 48 H 7.813031 7.194298 6.398685 7.991248 11.882542 41 42 43 44 45 41 H 0.000000 42 H 6.138535 0.000000 43 H 10.425426 7.478793 0.000000 44 H 5.536348 4.164859 9.324064 0.000000 45 H 11.601794 9.278566 2.277355 10.372122 0.000000 46 H 8.396543 7.964846 4.766845 7.606810 4.292404 47 H 13.148101 11.227562 4.714399 11.628678 2.464817 48 H 10.444488 10.192753 6.321585 9.266596 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890449 0.0620367 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5963936941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1471 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2630 2171. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 0.000000045 -0.000002940 -0.000001575 2 9 -0.000000073 -0.000002239 -0.000001119 3 9 0.000000206 0.000001145 -0.000001368 4 8 0.000000065 0.000001330 0.000000488 5 7 -0.000000054 -0.000000984 0.000002321 6 7 0.000000094 -0.000000331 -0.000001082 7 7 -0.000000266 0.000000289 0.000003157 8 7 -0.000000241 -0.000001176 0.000003953 9 7 0.000000115 0.000002479 0.000001501 10 6 0.000000029 0.000000053 -0.000000318 11 6 0.000000107 -0.000000483 -0.000001734 12 6 -0.000000167 -0.000001276 0.000001020 13 6 0.000000092 0.000000329 -0.000000394 14 6 0.000000233 0.000000994 -0.000002759 15 6 -0.000000091 -0.000000947 -0.000001435 16 6 -0.000000024 -0.000000903 -0.000000983 17 6 0.000000093 0.000001813 -0.000000316 18 6 0.000000121 -0.000001064 -0.000000720 19 6 0.000000164 -0.000000563 -0.000001183 20 6 0.000000166 0.000002076 -0.000000640 21 6 -0.000000410 -0.000001792 0.000002811 22 6 -0.000000118 -0.000002477 -0.000001163 23 6 -0.000000010 0.000000887 -0.000001144 24 6 -0.000000002 -0.000000299 -0.000000301 25 6 -0.000000253 0.000000076 0.000004011 26 6 -0.000000156 -0.000001075 -0.000000319 27 6 0.000000039 0.000001198 0.000000275 28 6 0.000000079 -0.000000341 0.000000142 29 6 -0.000000049 0.000001982 0.000000591 30 6 0.000000000 0.000001122 0.000000703 31 6 0.000000055 0.000002063 0.000001117 32 1 0.000000067 -0.000001312 -0.000002263 33 1 -0.000000150 -0.000001297 0.000001400 34 1 -0.000000135 -0.000002416 0.000000494 35 1 0.000000213 0.000001881 -0.000002246 36 1 0.000000227 0.000001432 -0.000003016 37 1 0.000000261 0.000000644 -0.000003861 38 1 -0.000000062 0.000001453 0.000001440 39 1 0.000000126 0.000002714 -0.000000043 40 1 0.000000004 -0.000001528 -0.000001616 41 1 0.000000188 0.000003230 -0.000000542 42 1 -0.000000228 -0.000002985 0.000002241 43 1 -0.000000128 -0.000003508 -0.000001045 44 1 -0.000000239 0.000000952 0.000004955 45 1 -0.000000063 -0.000002214 -0.000000819 46 1 0.000000058 0.000001813 0.000000239 47 1 -0.000000037 -0.000000930 0.000000058 48 1 0.000000109 0.000003124 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000064 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.91D-11 DEPred=-2.64D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-7.59501378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915137D-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 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 -0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 -0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 -0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R23 2.05999 0.00000 0.00000 -0.00000 -0.00000 2.05999 R24 2.63250 -0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R29 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 -0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R47 2.64503 0.00000 0.00000 -0.00000 -0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02412 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.303462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742424 -1.575264 2.611111 2 9 0 -3.549020 -0.892819 1.752681 3 9 0 -6.948398 -0.977052 -1.461343 4 8 0 -0.786724 0.285443 -1.240529 5 7 0 -2.176588 2.001765 0.771964 6 7 0 1.562170 -1.048756 0.241943 7 7 0 -1.970220 2.735664 -0.340497 8 7 0 -3.793263 3.475015 0.761730 9 7 0 8.674555 0.822506 -1.718253 10 6 0 -1.503635 -0.190080 -0.129148 11 6 0 -0.871355 -1.552351 0.278025 12 6 0 -1.367123 0.826955 1.029342 13 6 0 -2.977648 -0.400921 -0.488537 14 6 0 -0.777678 -2.496297 -0.923307 15 6 0 0.491061 -1.368082 0.895005 16 6 0 -3.933645 -0.747347 0.463652 17 6 0 -3.427252 -0.257166 -1.801626 18 6 0 2.658347 -0.942781 1.073574 19 6 0 -5.271761 -0.946253 0.173238 20 6 0 -4.761800 -0.448915 -2.146737 21 6 0 -3.273813 2.445883 1.406143 22 6 0 2.401165 -1.189149 2.394514 23 6 0 -5.660465 -0.789936 -1.148822 24 6 0 3.961484 -0.574990 0.488681 25 6 0 -2.963060 3.608053 -0.300666 26 6 0 5.147297 -0.667901 1.228104 27 6 0 4.015784 -0.122136 -0.835247 28 6 0 6.361372 -0.307432 0.665611 29 6 0 5.226194 0.239254 -1.407636 30 6 0 6.402994 0.149074 -0.656889 31 6 0 7.661398 0.522208 -1.245574 32 1 0 -1.530173 -1.985187 1.038821 33 1 0 -0.318863 1.128067 1.100286 34 1 0 -1.690834 0.404717 1.980782 35 1 0 -0.106669 -2.071751 -1.670559 36 1 0 -1.762965 -2.646157 -1.370747 37 1 0 -0.385884 -3.465401 -0.607126 38 1 0 -1.007192 1.226958 -1.351378 39 1 0 -2.700783 0.003003 -2.562549 40 1 0 -5.980664 -1.210168 0.947681 41 1 0 -5.109326 -0.338302 -3.166651 42 1 0 -3.641002 1.995458 2.317874 43 1 0 3.078622 -1.157021 3.234636 44 1 0 -3.084684 4.365032 -1.061725 45 1 0 5.127625 -1.037415 2.247904 46 1 0 3.095210 -0.057302 -1.403588 47 1 0 7.278744 -0.382215 1.238583 48 1 0 5.267639 0.592307 -2.431973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429348 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542649 4.240034 6.293558 0.000000 5 N 4.969731 3.350223 6.052370 2.987910 0.000000 6 N 2.561670 5.332064 8.679636 3.081414 4.854370 7 N 5.886810 4.476595 6.310532 2.866060 1.348616 8 N 7.035480 4.485489 5.892184 4.818888 2.187283 9 N 9.349406 12.822071 15.728352 9.488543 11.195496 10 C 3.804279 2.866832 5.660346 1.405436 2.463545 11 C 2.836917 3.127217 6.347190 2.385509 3.818292 12 C 3.566909 2.870805 6.372486 2.404664 1.449709 13 C 4.982553 2.364633 4.128575 2.415933 2.829039 14 C 3.956151 4.172816 6.377724 2.799784 5.006341 15 C 1.746748 4.157372 7.813503 2.987873 4.299693 16 C 5.211780 1.353031 3.584286 3.724781 3.277182 17 C 6.212555 3.612753 3.610054 2.753479 3.645586 18 C 2.536693 6.244604 9.935618 4.328062 5.669031 19 C 6.519916 2.337805 2.341775 4.861211 4.316177 20 C 7.362219 4.107718 2.351574 4.142671 4.605211 21 C 5.809625 3.367902 5.782865 4.225871 1.342880 22 C 1.716805 5.992033 10.115678 5.054759 5.811232 23 C 7.466648 3.589917 1.338451 4.991813 4.860084 24 C 3.983416 7.622754 11.090075 5.126011 6.663020 25 C 7.005415 4.981710 6.184923 4.081607 2.085482 26 C 4.705202 8.715028 12.394940 6.497355 7.808615 27 C 4.970297 8.032284 11.015270 4.836782 6.740887 28 C 6.079880 9.987005 13.495269 7.421600 8.845363 29 C 6.288640 9.395402 12.235317 6.015417 7.915698 30 C 6.759823 10.292431 13.422926 7.214657 8.892879 31 C 8.194243 11.690394 14.688107 8.451441 10.151134 32 H 2.793712 2.403874 6.051803 3.302107 4.047820 33 H 3.273671 3.865684 7.412435 2.531466 2.079011 34 H 3.199748 2.277825 6.434244 3.347907 2.061009 35 H 4.393195 4.995822 6.931911 2.490736 5.181121 36 H 4.824829 4.002498 5.448195 3.092617 5.134732 37 H 3.899070 4.710870 7.070229 3.825010 5.915945 38 H 5.158966 4.537569 6.337798 0.973316 2.544877 39 H 6.411971 4.488120 4.496153 2.343317 3.922857 40 H 6.935432 2.581013 2.606577 5.831134 4.981806 41 H 8.315984 5.190556 2.588100 4.773248 5.439629 42 H 5.661313 2.944495 5.835851 4.871681 2.129409 43 H 2.453881 6.796443 11.073650 6.086765 6.607565 44 H 7.963894 5.981763 6.604987 4.685684 3.126034 45 H 4.432967 8.691969 12.632992 6.992757 8.047766 46 H 4.894652 7.403102 10.085799 3.900446 6.063385 47 H 6.784591 10.851981 14.493274 8.464251 9.762397 48 H 7.113974 9.871697 12.354617 6.178108 8.226074 6 7 8 9 10 6 N 0.000000 7 N 5.209496 0.000000 8 N 7.029605 2.255001 0.000000 9 N 7.611177 10.902734 12.985862 0.000000 10 C 3.205338 2.970244 4.412367 10.351141 0.000000 11 C 2.485347 4.469580 5.834889 10.037403 1.556069 12 C 3.566377 2.425563 3.601388 10.410792 1.547609 13 C 4.643623 3.297726 4.153466 11.780611 1.531774 14 C 2.987988 5.397707 6.898526 10.049433 2.544865 15 C 1.294501 4.942176 6.467518 8.865515 2.532862 16 C 5.508537 4.078365 4.235197 12.891541 2.562598 17 C 5.449506 3.635227 4.542459 12.150160 2.549900 18 C 1.380017 6.078995 7.825435 6.863330 4.397179 19 C 6.835045 4.971983 4.698924 14.184709 3.855128 20 C 6.786619 4.604017 4.979404 13.503175 3.841003 21 C 6.079029 2.198654 1.320684 12.456352 3.526890 22 C 2.314559 6.480235 7.924099 7.766404 4.755467 23 C 7.359868 5.167316 5.032540 14.436655 4.321898 24 C 2.458056 6.843469 8.752896 5.388561 5.513382 25 C 6.515980 1.322263 1.354852 12.050017 4.072487 26 C 3.737741 8.043868 9.864830 4.831550 6.804803 27 C 2.835346 6.651620 8.744773 4.834893 5.564816 28 C 4.874566 8.926820 10.836639 3.508615 7.905930 29 C 4.219615 7.691503 9.824811 3.511105 6.863633 30 C 5.067176 8.769336 10.818411 2.596150 7.931476 31 C 6.471570 9.924043 11.998233 1.157623 9.260215 32 H 3.327837 4.937873 5.917107 10.937141 2.141790 33 H 3.002265 2.717941 4.206452 9.429692 2.157012 34 H 3.964616 3.301471 3.915740 11.013568 2.200144 35 H 2.736641 5.324765 7.090389 9.246020 2.805021 36 H 4.026037 5.483463 6.792519 11.004281 2.764260 37 H 3.218075 6.405811 7.851966 10.085252 3.493645 38 H 3.784067 2.055602 4.157064 9.697133 1.936053 39 H 5.210004 3.597037 4.929423 11.436028 2.718803 40 H 7.577497 5.771712 5.173996 15.033776 4.716348 41 H 7.525431 5.224022 5.630772 13.908296 4.716928 42 H 6.375713 3.225888 2.152639 13.013034 3.915716 43 H 3.356719 7.309267 8.648342 7.730725 5.766029 44 H 7.252717 2.101675 2.149234 12.298789 4.911055 45 H 4.091025 8.444842 10.107076 5.636525 7.095207 46 H 2.457837 5.881276 8.038466 5.657045 4.774013 47 H 5.840958 9.887265 11.734349 3.484612 8.890320 48 H 4.855246 7.832934 10.030438 3.488476 7.194809 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519897 2.530895 0.000000 14 C 1.530689 3.899268 3.069119 0.000000 15 C 1.506916 2.879077 3.857659 2.487735 0.000000 16 C 3.171768 3.063571 1.393056 3.865567 4.488809 17 C 3.540489 3.665220 1.395354 3.578462 4.884581 18 C 3.669232 4.397536 5.873520 4.266991 2.215828 19 C 4.443188 4.373029 2.449141 4.878712 5.823145 20 C 4.715147 4.820701 2.436212 4.643467 6.139187 21 C 4.798993 2.529501 3.432466 6.006844 5.383482 22 C 3.914182 4.486464 6.153447 4.777197 2.434962 23 C 5.054973 5.078536 2.790128 5.177270 6.507900 24 C 4.935173 5.536408 7.009765 5.305166 3.583005 25 C 5.598204 3.471375 4.013400 6.513575 6.174343 26 C 6.157035 6.686686 8.308602 6.563303 4.720354 27 C 5.212391 5.775219 7.007569 5.349923 4.119445 28 C 7.349311 7.819767 9.410531 7.634253 5.969769 29 C 6.575059 7.053799 8.279951 6.615459 5.505195 30 C 7.528948 7.979825 9.398259 7.657089 6.297704 31 C 8.912520 9.315702 10.705820 8.968458 7.718096 32 H 1.095536 2.816881 2.633990 2.162736 2.118227 33 H 2.857621 1.092954 3.454171 4.176296 2.632276 34 H 2.720486 1.090097 2.898704 4.205172 3.013702 35 H 2.156734 4.157007 3.525814 1.090357 2.726637 36 H 2.170214 4.240239 2.700894 1.092451 3.442054 37 H 2.163084 4.697358 4.015263 1.092078 2.724734 38 H 3.224588 2.440775 2.697626 3.754804 3.745028 39 H 3.719516 3.919086 2.131041 3.554145 4.901268 40 H 5.164356 5.043938 3.425743 5.676776 6.473867 41 H 5.594650 5.741800 3.423488 5.334108 6.994415 42 H 4.941546 2.862907 3.749482 6.235362 5.514699 43 H 4.949763 5.344542 7.149274 5.826938 3.494838 44 H 6.458265 4.454275 4.801491 7.240116 7.034440 45 H 6.335088 6.866041 8.578385 6.859849 4.841219 46 H 4.560332 5.158825 6.151016 4.602024 3.712582 47 H 8.289512 8.732519 10.400811 8.605176 6.867505 48 H 7.044919 7.487043 8.529255 6.954236 6.142280 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623032 6.765453 0.000000 19 C 1.383640 2.788753 7.981054 0.000000 20 C 2.754820 1.391721 8.103881 2.426868 0.000000 21 C 3.394169 4.197595 6.839895 4.125341 4.818393 22 C 6.637261 7.242004 1.368108 7.991675 8.513458 23 C 2.363006 2.386888 8.611912 1.386856 1.385542 24 C 7.897049 7.742089 1.474970 9.246089 9.113561 25 C 4.527220 4.172322 7.361986 5.128001 4.806499 26 C 9.113408 9.103344 2.508847 10.476021 10.470326 27 C 8.079075 7.506725 2.481873 9.378418 8.881035 28 C 10.306390 10.094897 3.779219 11.661060 11.474070 29 C 9.400944 8.676624 3.761310 10.682306 10.038918 30 C 10.435769 9.905008 4.267204 11.755371 11.279622 31 C 11.788903 11.129905 5.705714 13.093358 12.493640 32 H 2.764009 3.827937 4.316423 3.978455 4.790754 33 H 4.121786 4.472365 3.626693 5.449167 5.724484 34 H 2.942641 4.214244 4.642644 4.232657 5.214973 35 H 4.577625 3.786313 4.055879 5.598617 4.952836 36 H 3.417945 2.943261 5.331434 4.193473 3.797769 37 H 4.595758 4.579248 4.296010 5.552195 5.533374 38 H 3.969426 2.874377 4.901462 5.023331 4.187867 39 H 3.352740 1.083720 6.544935 3.872408 2.150563 40 H 2.153782 3.871281 8.644065 1.082569 3.411826 41 H 3.837792 2.167775 8.870267 3.398654 1.083160 42 H 3.323666 4.700030 7.061396 3.989048 5.211899 43 H 7.551031 8.276477 2.211949 8.896375 9.535870 44 H 5.402215 4.693562 8.106465 5.875219 5.211915 45 H 9.239822 9.497021 2.735936 10.604706 10.837894 46 H 7.305310 6.537652 2.666694 8.560539 7.901788 47 H 11.245066 11.129999 4.657203 12.608263 12.507580 48 H 9.738734 8.758999 4.631821 10.965092 10.087376 21 22 23 24 25 21 C 0.000000 22 C 6.811440 0.000000 23 C 4.763872 8.815014 0.000000 24 C 7.894108 2.538500 9.762659 0.000000 25 C 2.088158 7.684533 5.228544 8.128359 0.000000 26 C 8.980114 3.028771 11.066725 1.400548 9.295096 27 C 8.047160 3.765218 9.704333 1.400289 7.931226 28 C 10.048180 4.410189 12.167561 2.421230 10.159220 29 C 9.221534 4.947471 10.938261 2.420435 8.924017 30 C 10.157363 5.207353 12.109945 2.792413 9.990715 31 C 11.415384 6.621860 13.386677 4.230940 11.103801 32 H 4.775939 4.234028 4.824285 5.696455 5.927202 33 H 3.249911 3.800403 6.104911 4.647132 3.886487 34 H 2.646204 4.410900 5.194189 5.927469 4.133392 35 H 6.317113 4.857266 5.723627 4.842776 6.503518 36 H 5.993551 5.800003 4.322651 6.365258 6.457588 37 H 6.880165 4.686023 5.939086 5.334311 7.534554 38 H 3.771906 5.611254 5.075613 5.596478 3.255615 39 H 4.695375 7.212737 3.374476 7.350502 4.263952 40 H 4.572083 8.505812 2.162047 9.972986 5.820615 41 H 5.659615 9.383921 2.139944 9.782487 5.328607 42 H 1.081186 6.830474 4.884121 8.231095 3.149098 43 H 7.528462 1.079716 9.783716 2.942529 8.467952 44 H 3.131976 8.537508 5.763327 8.743915 1.080287 45 H 9.133789 2.734612 11.312908 2.160692 9.671338 46 H 7.397634 4.023475 8.789966 2.144554 7.166164 47 H 10.926239 5.077213 13.163931 3.406426 11.098923 48 H 9.545852 5.889417 11.089658 3.405707 9.021175 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385754 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722385 3.724788 2.455809 2.456938 1.438528 32 H 6.808794 6.143348 8.076547 7.522086 8.388422 33 H 5.755063 4.909019 6.846542 6.150392 7.016370 34 H 6.962548 6.385380 8.189923 7.704157 8.516613 35 H 6.162565 4.636094 7.099723 5.818015 6.952359 36 H 7.643248 6.328616 8.696047 7.561435 8.660588 37 H 6.466079 5.532101 7.557651 6.772053 7.691279 38 H 6.936999 5.226541 7.792196 6.311404 7.520305 39 H 8.741369 6.936247 9.624970 8.014151 9.302238 40 H 11.144695 10.212328 12.378221 11.543051 12.560938 41 H 11.163370 9.420712 12.093969 10.500033 11.792792 42 H 9.247447 8.547090 10.396189 9.777057 10.636737 43 H 2.923154 4.302698 4.254191 5.302107 5.282168 44 H 9.916615 8.402536 10.679119 9.285063 10.390102 45 H 1.084859 3.402902 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797472 0.000000 33 H 8.339946 3.341167 0.000000 34 H 9.893807 2.573858 1.783483 0.000000 35 H 8.200738 3.061796 4.238094 4.687725 0.000000 36 H 9.943481 2.509400 4.736686 4.532746 1.778523 37 H 9.003743 2.491901 4.900989 4.835078 1.775137 38 H 8.697834 4.037875 2.548379 3.499534 3.434282 39 H 10.458432 4.277043 4.511726 4.671535 3.439430 40 H 13.925422 4.518389 6.127530 4.698702 6.488553 41 H 12.943045 5.762687 6.580694 6.223684 5.501791 42 H 11.942063 4.683707 3.643006 2.539142 6.703826 43 H 6.625250 5.171890 4.617357 5.172899 5.919776 44 H 11.413999 6.866883 4.775144 5.184955 7.118386 45 H 4.588771 6.832747 5.972485 6.974416 6.619822 46 H 4.605526 5.574609 4.396633 5.879935 3.792269 47 H 2.671225 8.955805 7.747497 9.034570 8.115539 48 H 2.672554 8.056061 6.631206 8.241841 6.046498 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946212 4.791468 0.000000 39 H 3.052531 4.605677 2.415213 0.000000 40 H 5.022565 6.229371 5.996723 4.954909 0.000000 41 H 4.444052 6.216173 4.751080 2.506493 4.295010 42 H 6.219126 6.998028 4.581589 5.354663 4.198510 43 H 6.846024 5.664853 6.588532 8.267681 9.343643 44 H 7.141373 8.294930 3.774571 4.628947 6.596005 45 H 7.947510 6.666716 7.464462 9.246995 11.185461 46 H 5.505008 4.936345 4.299041 5.911038 9.446114 47 H 9.679181 8.465176 8.829160 10.685878 13.288418 48 H 7.813017 7.194260 6.398747 7.991250 11.882563 41 42 43 44 45 41 H 0.000000 42 H 6.138602 0.000000 43 H 10.425415 7.478765 0.000000 44 H 5.536357 4.164860 9.324062 0.000000 45 H 11.601782 9.278579 2.277359 10.372179 0.000000 46 H 8.396533 7.964901 4.766842 7.606905 4.292403 47 H 13.148091 11.227602 4.714401 11.628775 2.464818 48 H 10.444481 10.192828 6.321583 9.266732 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489782 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890456 0.0620362 0.0600055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5949662279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-32425.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2360 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000235 -0.000002951 -0.000001755 2 9 -0.000000012 -0.000002311 -0.000001102 3 9 -0.000000016 0.000001202 -0.000001379 4 8 -0.000000053 0.000001394 0.000000259 5 7 -0.000000217 -0.000001077 0.000002195 6 7 -0.000000077 0.000000023 -0.000000790 7 7 -0.000000187 0.000000045 0.000003227 8 7 -0.000000531 -0.000001063 0.000003646 9 7 -0.000000139 0.000002750 0.000001599 10 6 -0.000000038 -0.000000043 0.000000129 11 6 0.000000075 -0.000000280 -0.000001596 12 6 -0.000000163 -0.000001276 0.000000932 13 6 -0.000000057 0.000000314 -0.000000738 14 6 0.000000205 0.000000950 -0.000002799 15 6 0.000000361 -0.000001133 -0.000001460 16 6 0.000000107 -0.000000730 -0.000000809 17 6 0.000000172 0.000001784 -0.000000388 18 6 -0.000000277 -0.000001042 -0.000001041 19 6 -0.000000110 -0.000000622 -0.000001323 20 6 0.000000074 0.000002134 -0.000000663 21 6 0.000000050 -0.000002154 0.000002696 22 6 0.000000102 -0.000002822 -0.000000981 23 6 0.000000356 0.000000905 -0.000001012 24 6 0.000000007 -0.000000302 -0.000000344 25 6 -0.000000078 0.000000210 0.000004282 26 6 0.000000247 -0.000001050 -0.000000415 27 6 0.000000042 0.000001256 0.000000041 28 6 -0.000000182 -0.000000303 0.000000007 29 6 0.000000289 0.000001936 0.000000876 30 6 0.000000089 0.000001330 0.000000525 31 6 -0.000000104 0.000001642 0.000001216 32 1 0.000000089 -0.000001332 -0.000002198 33 1 -0.000000148 -0.000001339 0.000001386 34 1 -0.000000140 -0.000002382 0.000000492 35 1 0.000000255 0.000001893 -0.000002272 36 1 0.000000295 0.000001414 -0.000002978 37 1 0.000000279 0.000000670 -0.000003882 38 1 0.000000059 0.000001435 0.000001541 39 1 0.000000138 0.000002729 0.000000027 40 1 0.000000046 -0.000001523 -0.000001533 41 1 0.000000189 0.000003269 -0.000000538 42 1 -0.000000373 -0.000002837 0.000002242 43 1 -0.000000049 -0.000003502 -0.000000997 44 1 -0.000000307 0.000001022 0.000004970 45 1 -0.000000056 -0.000002270 -0.000000737 46 1 0.000000095 0.000001793 0.000000215 47 1 -0.000000090 -0.000000919 0.000000117 48 1 0.000000017 0.000003162 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000121 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.36D-11 DEPred=-2.30D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.81433788D-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= 2.97915134D-03 Quartic linear search produced a step of -0.58795. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30088 -0.00000 -0.00000 -0.00000 -0.00000 3.30087 R2 3.24429 0.00000 0.00000 0.00000 0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 0.00000 2.55686 R4 2.52931 0.00000 0.00000 0.00000 0.00000 2.52931 R5 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R6 1.83930 -0.00000 -0.00000 -0.00000 -0.00000 1.83930 R7 2.54852 -0.00000 0.00000 -0.00000 0.00000 2.54852 R8 2.73955 -0.00000 0.00000 -0.00000 -0.00000 2.73955 R9 2.53768 -0.00000 -0.00000 0.00000 -0.00000 2.53768 R10 2.44625 -0.00000 -0.00000 -0.00000 -0.00000 2.44625 R11 2.60785 -0.00000 -0.00000 -0.00000 -0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 0.00000 2.49872 R13 2.49573 0.00000 0.00000 0.00000 0.00000 2.49573 R14 2.56030 -0.00000 -0.00000 0.00000 -0.00000 2.56030 R15 2.18759 -0.00000 -0.00000 -0.00000 -0.00000 2.18759 R16 2.94054 -0.00000 -0.00000 0.00000 -0.00000 2.94054 R17 2.92456 -0.00000 -0.00000 0.00000 -0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89258 0.00000 0.00000 0.00000 0.00000 2.89258 R20 2.84766 -0.00000 -0.00000 -0.00000 -0.00000 2.84766 R21 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 R22 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R23 2.05999 -0.00000 0.00000 -0.00000 0.00000 2.05999 R24 2.63249 0.00000 0.00000 -0.00000 0.00000 2.63250 R25 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R30 2.62997 0.00000 0.00000 0.00000 0.00000 2.62997 R31 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R32 2.58535 0.00000 0.00000 0.00000 0.00000 2.58535 R33 2.78729 0.00000 0.00000 0.00000 0.00000 2.78729 R34 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R35 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R36 2.61829 0.00000 -0.00000 -0.00000 -0.00000 2.61829 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R40 2.64665 0.00000 0.00000 0.00000 0.00000 2.64665 R41 2.64616 0.00000 0.00000 0.00000 0.00000 2.64616 R42 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R43 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R47 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R48 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R49 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R50 2.04896 -0.00000 0.00000 -0.00000 0.00000 2.04896 R51 2.71842 -0.00000 -0.00000 -0.00000 -0.00000 2.71842 A1 1.55921 -0.00000 0.00000 0.00000 0.00000 1.55921 A2 1.87738 -0.00000 0.00000 -0.00000 0.00000 1.87739 A3 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A4 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A5 2.26580 0.00000 0.00000 -0.00000 0.00000 2.26580 A6 1.95214 0.00000 -0.00000 -0.00000 -0.00000 1.95214 A7 1.79188 0.00000 -0.00000 0.00000 -0.00000 1.79188 A8 1.79068 -0.00000 -0.00000 -0.00000 -0.00000 1.79068 A9 1.87115 -0.00000 -0.00000 -0.00000 -0.00000 1.87115 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93040 0.00000 -0.00000 -0.00000 -0.00000 1.93040 A12 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A13 1.90911 0.00000 0.00000 0.00000 0.00000 1.90912 A14 1.92940 -0.00000 -0.00000 0.00000 -0.00000 1.92940 A15 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93840 A16 1.94706 -0.00000 -0.00000 -0.00000 -0.00000 1.94706 A17 1.85797 0.00000 0.00000 0.00000 0.00000 1.85797 A18 1.91922 0.00000 -0.00000 -0.00000 -0.00000 1.91922 A19 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A20 1.88355 -0.00000 -0.00000 0.00000 -0.00000 1.88355 A21 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A22 1.90053 0.00000 -0.00000 0.00000 -0.00000 1.90053 A23 1.87867 0.00000 0.00000 0.00000 0.00000 1.87867 A24 1.89045 0.00000 0.00000 -0.00000 0.00000 1.89045 A25 1.95262 0.00000 -0.00000 0.00000 -0.00000 1.95262 A26 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A27 2.13440 -0.00000 -0.00000 0.00000 -0.00000 2.13440 A28 2.11376 0.00000 0.00000 -0.00000 0.00000 2.11376 A29 2.03502 0.00000 0.00000 0.00000 0.00000 2.03502 A30 1.91284 0.00000 -0.00000 -0.00000 -0.00000 1.91284 A31 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A32 1.91981 -0.00000 0.00000 0.00000 0.00000 1.91981 A33 1.90472 0.00000 -0.00000 0.00000 -0.00000 1.90472 A34 1.89986 -0.00000 0.00000 -0.00000 0.00000 1.89986 A35 1.89697 -0.00000 0.00000 -0.00000 0.00000 1.89697 A36 1.98868 0.00000 0.00000 0.00000 0.00000 1.98868 A37 2.11513 -0.00000 -0.00000 0.00000 -0.00000 2.11513 A38 2.17937 -0.00000 0.00000 -0.00000 0.00000 2.17937 A39 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A40 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 A41 2.16032 -0.00000 -0.00000 -0.00000 -0.00000 2.16032 A42 2.12720 -0.00000 -0.00000 0.00000 -0.00000 2.12720 A43 2.05950 0.00000 -0.00000 0.00000 -0.00000 2.05950 A44 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A45 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A46 2.07369 -0.00000 -0.00000 0.00000 -0.00000 2.07369 A47 2.20665 -0.00000 0.00000 -0.00000 0.00000 2.20665 A48 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 A49 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A50 2.12456 0.00000 0.00000 -0.00000 0.00000 2.12456 A51 2.06834 -0.00000 -0.00000 -0.00000 -0.00000 2.06834 A52 2.12597 -0.00000 0.00000 -0.00000 -0.00000 2.12597 A53 2.08888 0.00000 -0.00000 0.00000 0.00000 2.08888 A54 1.92693 -0.00000 0.00000 -0.00000 0.00000 1.92693 A55 2.13880 0.00000 0.00000 0.00000 0.00000 2.13880 A56 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A57 1.92191 -0.00000 -0.00000 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2.10465 -0.00000 -0.00000 -0.00000 -0.00000 2.10465 A77 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A78 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A79 2.10381 -0.00000 -0.00000 -0.00000 -0.00000 2.10381 A80 2.08965 0.00000 0.00000 0.00000 0.00000 2.08965 A81 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A82 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A83 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00651 -0.00000 -0.00000 -0.00000 -0.00000 0.00651 D2 -3.13250 0.00000 -0.00000 0.00000 0.00000 -3.13250 D3 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D4 3.12539 -0.00000 -0.00000 -0.00000 -0.00000 3.12539 D5 -2.87871 0.00000 0.00001 -0.00000 0.00001 -2.87870 D6 -0.79973 0.00000 0.00001 -0.00000 0.00001 -0.79972 D7 1.32430 -0.00000 0.00001 -0.00000 0.00001 1.32431 D8 3.02914 0.00000 -0.00000 0.00000 -0.00000 3.02913 D9 0.01535 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14050 D101 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13219 D102 0.02412 0.00000 0.00000 0.00000 0.00000 0.02412 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00897 D104 -3.11791 -0.00000 -0.00000 0.00000 -0.00000 -3.11791 D105 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D106 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D107 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D108 3.13626 0.00000 0.00000 0.00000 0.00000 3.13626 D109 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13900 -0.00000 -0.00000 -0.00000 -0.00000 -3.13900 D111 3.12256 0.00000 0.00000 0.00000 0.00000 3.12257 D112 -0.01196 0.00000 0.00000 -0.00000 0.00000 -0.01196 D113 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D116 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D117 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D118 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D119 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D120 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D121 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D122 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D123 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D124 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.224108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575302 2.611107 2 9 0 -3.549013 -0.892820 1.752688 3 9 0 -6.948410 -0.977022 -1.461316 4 8 0 -0.786724 0.285419 -1.240538 5 7 0 -2.176564 2.001761 0.771948 6 7 0 1.562164 -1.048766 0.241943 7 7 0 -1.970182 2.735657 -0.340513 8 7 0 -3.793230 3.475021 0.761698 9 7 0 8.674532 0.822572 -1.718238 10 6 0 -1.503633 -0.190095 -0.129152 11 6 0 -0.871359 -1.552367 0.278025 12 6 0 -1.367110 0.826945 1.029333 13 6 0 -2.977649 -0.400927 -0.488534 14 6 0 -0.777686 -2.496316 -0.923306 15 6 0 0.491058 -1.368103 0.895004 16 6 0 -3.933643 -0.747344 0.463661 17 6 0 -3.427260 -0.257167 -1.801620 18 6 0 2.658341 -0.942797 1.073574 19 6 0 -5.271764 -0.946239 0.173254 20 6 0 -4.761812 -0.448903 -2.146723 21 6 0 -3.273792 2.445887 1.406117 22 6 0 2.401163 -1.189182 2.394512 23 6 0 -5.660473 -0.789918 -1.148804 24 6 0 3.961476 -0.574993 0.488683 25 6 0 -2.963017 3.608053 -0.300691 26 6 0 5.147291 -0.667900 1.228105 27 6 0 4.015772 -0.122126 -0.835240 28 6 0 6.361362 -0.307416 0.665615 29 6 0 5.226179 0.239280 -1.407626 30 6 0 6.402979 0.149104 -0.656880 31 6 0 7.661380 0.522256 -1.245562 32 1 0 -1.530178 -1.985199 1.038822 33 1 0 -0.318848 1.128047 1.100275 34 1 0 -1.690825 0.404715 1.980775 35 1 0 -0.106675 -2.071774 -1.670558 36 1 0 -1.762973 -2.646172 -1.370746 37 1 0 -0.385897 -3.465421 -0.607124 38 1 0 -1.007178 1.226937 -1.351386 39 1 0 -2.700793 0.002998 -2.562547 40 1 0 -5.980664 -1.210148 0.947702 41 1 0 -5.109342 -0.338287 -3.166635 42 1 0 -3.640992 1.995467 2.317845 43 1 0 3.078621 -1.157061 3.234634 44 1 0 -3.084629 4.365032 -1.061752 45 1 0 5.127622 -1.037423 2.247902 46 1 0 3.095198 -0.057295 -1.403581 47 1 0 7.278735 -0.382195 1.238587 48 1 0 5.267619 0.592343 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969746 3.350233 6.052365 2.987906 0.000000 6 N 2.561670 5.332053 8.679637 3.081408 4.854349 7 N 5.886821 4.476610 6.310541 2.866057 1.348616 8 N 7.035498 4.485503 5.892167 4.818878 2.187283 9 N 9.349406 12.822049 15.728346 9.488525 11.195437 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347194 2.385509 3.818291 12 C 3.566922 2.870807 6.372482 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172816 6.377737 2.799780 5.006340 15 C 1.746747 4.157365 7.813505 2.987876 4.299690 16 C 5.211779 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244593 9.935618 4.328061 5.669013 19 C 6.519915 2.337805 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351574 4.142671 4.605204 21 C 5.809643 3.367911 5.782845 4.225862 1.342880 22 C 1.716806 5.992025 10.115677 5.054766 5.811232 23 C 7.466648 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622740 11.090073 5.126004 6.662990 25 C 7.005428 4.981728 6.184927 4.081600 2.085482 26 C 4.705203 8.715014 12.394939 6.497349 7.808586 27 C 4.970297 8.032267 11.015267 4.836769 6.740844 28 C 6.079881 9.986989 13.495266 7.421590 8.845325 29 C 6.288640 9.395383 12.235313 6.015401 7.915648 30 C 6.759824 10.292413 13.422923 7.214643 8.892831 31 C 8.194243 11.690374 14.688102 8.451425 10.151080 32 H 2.793710 2.403870 6.051805 3.302107 4.047825 33 H 3.273684 3.865684 7.412432 2.531469 2.079010 34 H 3.199763 2.277824 6.434236 3.347908 2.061010 35 H 4.393190 4.995822 6.931926 2.490731 5.181116 36 H 4.824824 4.002502 5.448212 3.092611 5.134732 37 H 3.899060 4.710869 7.070244 3.825007 5.915945 38 H 5.158973 4.537573 6.337803 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922847 40 H 6.935428 2.581013 2.606577 5.831134 4.981810 41 H 8.315989 5.190557 2.588100 4.773247 5.439619 42 H 5.661335 2.944497 5.835818 4.871673 2.129410 43 H 2.453881 6.796434 11.073649 6.086773 6.607568 44 H 7.963906 5.981783 6.604998 4.685678 3.126034 45 H 4.432968 8.691959 12.632992 6.992755 8.047746 46 H 4.894652 7.403085 10.085796 3.900430 6.063341 47 H 6.784592 10.851965 14.493272 8.464242 9.762360 48 H 7.113974 9.871676 12.354611 6.178088 8.226017 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902659 12.985787 0.000000 10 C 3.205329 2.970247 4.412362 10.351122 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566360 2.425563 3.601388 10.410751 1.547609 13 C 4.643619 3.297735 4.153459 11.780596 1.531774 14 C 2.987994 5.397707 6.898522 10.049446 2.544865 15 C 1.294501 4.942171 6.467514 8.865514 2.532862 16 C 5.508531 4.078378 4.235198 12.891525 2.562598 17 C 5.449507 3.635231 4.542439 12.150150 2.549900 18 C 1.380016 6.078972 7.825418 6.863330 4.397174 19 C 6.835042 4.971997 4.698922 14.184696 3.855128 20 C 6.786621 4.604022 4.979382 13.503169 3.841003 21 C 6.079011 2.198654 1.320684 12.456291 3.526884 22 C 2.314560 6.480230 7.924101 7.766403 4.755469 23 C 7.359868 5.167326 5.032525 14.436646 4.321898 24 C 2.458056 6.843430 8.752863 5.388561 5.513372 25 C 6.515955 1.322263 1.354851 12.049933 4.072487 26 C 3.737741 8.043829 9.864798 4.831550 6.804794 27 C 2.835345 6.651566 8.744724 4.834892 5.564801 28 C 4.874566 8.926769 10.836595 3.508616 7.905919 29 C 4.219615 7.691440 9.824751 3.511104 6.863616 30 C 5.067176 8.769274 10.818353 2.596150 7.931460 31 C 6.471570 9.923973 11.998166 1.157623 9.260198 32 H 3.327837 4.937879 5.917111 10.937142 2.141791 33 H 3.002242 2.717938 4.206454 9.429646 2.157012 34 H 3.964604 3.301471 3.915742 11.013534 2.200144 35 H 2.736646 5.324760 7.090380 9.246032 2.805021 36 H 4.026041 5.483466 6.792515 11.004293 2.764259 37 H 3.218086 6.405811 7.851963 10.085278 3.493645 38 H 3.784051 2.055597 4.157053 9.697093 1.936053 39 H 5.210007 3.597034 4.929398 11.436021 2.718803 40 H 7.577493 5.771728 5.174000 15.033761 4.716348 41 H 7.525436 5.224024 5.630743 13.908294 4.716928 42 H 6.375700 3.225888 2.152638 13.012985 3.915709 43 H 3.356720 7.309264 8.648349 7.730725 5.766032 44 H 7.252690 2.101676 2.149233 12.298694 4.911056 45 H 4.091026 8.444812 10.107055 5.636525 7.095202 46 H 2.457836 5.881221 8.038415 5.657044 4.773997 47 H 5.840959 9.887215 11.734306 3.484613 8.890309 48 H 4.855245 7.832861 10.030368 3.488475 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865572 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397523 5.873517 4.266994 2.215827 19 C 4.443189 4.373028 2.449141 4.878720 5.823144 20 C 4.715152 4.820697 2.436212 4.643479 6.139191 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177282 6.507901 24 C 4.935173 5.536385 7.009758 5.305172 3.583005 25 C 5.598203 3.471375 4.013405 6.513573 6.174337 26 C 6.157035 6.686665 8.308596 6.563309 4.720355 27 C 5.212389 5.775188 7.007559 5.349933 4.119444 28 C 7.349311 7.819740 9.410522 7.634262 5.969769 29 C 6.575058 7.053764 8.279939 6.615470 5.505194 30 C 7.528947 7.979791 9.398248 7.657100 6.297704 31 C 8.912520 9.315665 10.705807 8.968471 7.718096 32 H 1.095536 2.816884 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157003 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754801 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164357 5.043936 3.425743 5.676784 6.473864 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941544 2.862908 3.749466 6.235358 5.514699 43 H 4.949763 5.344545 7.149275 5.826935 3.494838 44 H 6.458265 4.454275 4.801498 7.240114 7.034434 45 H 6.335090 6.866027 8.578382 6.859854 4.841220 46 H 4.560330 5.158792 6.151005 4.602034 3.712581 47 H 8.289512 8.732493 10.400803 8.605185 6.867505 48 H 7.044917 7.487004 8.529241 6.954249 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394164 4.197574 6.839881 4.125332 4.818369 22 C 6.637257 7.242008 1.368108 7.991671 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897040 7.742087 1.474970 9.246082 9.113562 25 C 4.527232 4.172317 7.361964 5.128013 4.806495 26 C 9.113400 9.103343 2.508848 10.476014 10.470326 27 C 8.079063 7.506720 2.481873 9.378409 8.881033 28 C 10.306379 10.094894 3.779219 11.661051 11.474068 29 C 9.400930 8.676617 3.761310 10.682295 10.038915 30 C 10.435756 9.905003 4.267204 11.755361 11.279619 31 C 11.788889 11.129898 5.705714 13.093346 12.493635 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121785 4.472364 3.626674 5.449166 5.724482 34 H 2.942637 4.214239 4.642634 4.232651 5.214966 35 H 4.577630 3.786325 4.055881 5.598626 4.952851 36 H 3.417954 2.943272 5.331436 4.193485 3.797784 37 H 4.595762 4.579258 4.296017 5.552203 5.533387 38 H 3.969431 2.874382 4.901450 5.023337 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323651 4.700004 7.061388 3.989025 5.211867 43 H 7.551027 8.276482 2.211950 8.896371 9.535873 44 H 5.402231 4.693562 8.106441 5.875236 5.211917 45 H 9.239816 9.497022 2.735936 10.604702 10.837896 46 H 7.305297 6.537647 2.666694 8.560530 7.901785 47 H 11.245055 11.129996 4.657203 12.608255 12.507579 48 H 9.738718 8.758991 4.631821 10.965080 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763853 8.815014 0.000000 24 C 7.894080 2.538501 9.762656 0.000000 25 C 2.088158 7.684530 5.228548 8.128319 0.000000 26 C 8.980089 3.028771 11.066722 1.400548 9.295057 27 C 8.047119 3.765218 9.704328 1.400289 7.931171 28 C 10.048144 4.410189 12.167556 2.421230 10.159167 29 C 9.221484 4.947471 10.938255 2.420434 8.923949 30 C 10.157316 5.207354 12.109939 2.792413 9.990649 31 C 11.415329 6.621860 13.386670 4.230940 11.103725 32 H 4.775942 4.234027 4.824286 5.696455 5.927208 33 H 3.249913 3.800402 6.104908 4.647102 3.886485 34 H 2.646205 4.410902 5.194181 5.927451 4.133393 35 H 6.317105 4.857264 5.723640 4.842781 6.503511 36 H 5.993547 5.800001 4.322666 6.365263 6.457589 37 H 6.880163 4.686020 5.939098 5.334324 7.534552 38 H 3.771896 5.611254 5.075618 5.596457 3.255607 39 H 4.695352 7.212744 3.374477 7.350503 4.263939 40 H 4.572078 8.505806 2.162048 9.972977 5.820631 41 H 5.659587 9.383926 2.139944 9.782491 5.328597 42 H 1.081186 6.830483 4.884089 8.231076 3.149098 43 H 7.528471 1.079716 9.783715 2.942530 8.467953 44 H 3.131976 8.537504 5.763337 8.743871 1.080287 45 H 9.133773 2.734612 11.312907 2.160692 9.671309 46 H 7.397591 4.023476 8.789961 2.144554 7.166107 47 H 10.926204 5.077213 13.163927 3.406425 11.098870 48 H 9.545793 5.889417 11.089650 3.405707 9.021096 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143348 8.076549 7.522086 8.388423 33 H 5.755036 4.908980 6.846509 6.150349 7.016330 34 H 6.962531 6.385355 8.189901 7.704127 8.516586 35 H 6.162570 4.636103 7.099730 5.818027 6.952369 36 H 7.643254 6.328624 8.696054 7.561445 8.660598 37 H 6.466093 5.532120 7.557669 6.772076 7.691300 38 H 6.936979 5.226510 7.792170 6.311368 7.520272 39 H 8.741371 6.936245 9.624969 8.014147 9.302235 40 H 11.144687 10.212317 12.378211 11.543039 12.560926 41 H 11.163374 9.420714 12.093971 10.500033 11.792793 42 H 9.247430 8.547057 10.396163 9.777016 10.636700 43 H 2.923154 4.302699 4.254191 5.302108 5.282168 44 H 9.916570 8.402475 10.679059 9.284987 10.390028 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341168 0.000000 34 H 9.893776 2.573864 1.783483 0.000000 35 H 8.200749 3.061796 4.238088 4.687725 0.000000 36 H 9.943492 2.509401 4.736684 4.532749 1.778523 37 H 9.003768 2.491901 4.900985 4.835081 1.775137 38 H 8.697797 4.037876 2.548376 3.499532 3.434278 39 H 10.458427 4.277046 4.511725 4.671530 3.439443 40 H 13.925408 4.518388 6.127528 4.698696 6.488562 41 H 12.943045 5.762691 6.580691 6.223677 5.501809 42 H 11.942019 4.683710 3.643011 2.539145 6.703820 43 H 6.625250 5.171889 4.617359 5.172903 5.919774 44 H 11.413913 6.866889 4.775142 5.184956 7.118379 45 H 4.588770 6.832749 5.972466 6.974406 6.619825 46 H 4.605526 5.574607 4.396594 5.879909 3.792280 47 H 2.671225 8.955807 7.747466 9.034549 8.115546 48 H 2.672553 8.056060 6.631160 8.241807 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022577 6.229379 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506493 4.295010 42 H 6.219121 6.998027 4.581579 5.354637 4.198491 43 H 6.846021 5.664848 6.588534 8.267688 9.343636 44 H 7.141375 8.294928 3.774564 4.628937 6.596026 45 H 7.947515 6.666726 7.464448 9.246998 11.185454 46 H 5.505015 4.936364 4.299007 5.911036 9.446103 47 H 9.679189 8.465194 8.829135 10.685877 13.288408 48 H 7.813027 7.194284 6.398706 7.991244 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138566 0.000000 43 H 10.425420 7.478779 0.000000 44 H 5.536353 4.164860 9.324060 0.000000 45 H 11.601787 9.278572 2.277358 10.372145 0.000000 46 H 8.396535 7.964866 4.766843 7.606844 4.292403 47 H 13.148094 11.227577 4.714400 11.628716 2.464817 48 H 10.444480 10.192780 6.321583 9.266645 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.5960256243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-32425.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3685 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3685 243. Error on total polarization charges = 0.00517 SCF Done: E(RM062X) = -1794.87193046 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 -0.000000034 -0.000002951 -0.000001631 2 9 -0.000000043 -0.000002276 -0.000001087 3 9 0.000000156 0.000001125 -0.000001387 4 8 0.000000051 0.000001354 0.000000385 5 7 -0.000000197 -0.000001124 0.000002360 6 7 0.000000104 -0.000000227 -0.000001022 7 7 -0.000000106 0.000000271 0.000003080 8 7 -0.000000150 -0.000001137 0.000003939 9 7 0.000000058 0.000002475 0.000001520 10 6 0.000000014 0.000000031 -0.000000181 11 6 0.000000091 -0.000000432 -0.000001712 12 6 -0.000000130 -0.000001329 0.000000958 13 6 0.000000054 0.000000339 -0.000000466 14 6 0.000000210 0.000000969 -0.000002764 15 6 0.000000008 -0.000000983 -0.000001376 16 6 0.000000012 -0.000000837 -0.000000928 17 6 0.000000072 0.000001832 -0.000000401 18 6 0.000000016 -0.000001079 -0.000000789 19 6 0.000000038 -0.000000607 -0.000001262 20 6 0.000000134 0.000002088 -0.000000637 21 6 -0.000000344 -0.000001800 0.000002726 22 6 -0.000000058 -0.000002534 -0.000001114 23 6 0.000000123 0.000000903 -0.000001071 24 6 0.000000004 -0.000000282 -0.000000302 25 6 -0.000000426 0.000000080 0.000004111 26 6 -0.000000070 -0.000001040 -0.000000350 27 6 0.000000020 0.000001209 0.000000230 28 6 -0.000000038 -0.000000361 0.000000227 29 6 -0.000000041 0.000001932 0.000000624 30 6 -0.000000011 0.000001155 0.000000647 31 6 0.000000128 0.000002054 0.000001084 32 1 0.000000059 -0.000001307 -0.000002232 33 1 -0.000000129 -0.000001291 0.000001389 34 1 -0.000000147 -0.000002404 0.000000510 35 1 0.000000233 0.000001892 -0.000002258 36 1 0.000000249 0.000001424 -0.000003001 37 1 0.000000271 0.000000649 -0.000003865 38 1 -0.000000024 0.000001469 0.000001495 39 1 0.000000131 0.000002736 -0.000000013 40 1 0.000000035 -0.000001540 -0.000001588 41 1 0.000000191 0.000003235 -0.000000539 42 1 -0.000000251 -0.000002918 0.000002204 43 1 -0.000000109 -0.000003503 -0.000001047 44 1 -0.000000248 0.000000957 0.000004962 45 1 -0.000000057 -0.000002212 -0.000000789 46 1 0.000000079 0.000001797 0.000000217 47 1 -0.000000022 -0.000000921 0.000000087 48 1 0.000000094 0.000003118 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001446 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 0.000000056 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.05D-11 DEPred=-4.22D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00298 0.00383 0.00601 0.00757 0.00888 Eigenvalues --- 0.00926 0.01211 0.01392 0.01519 0.01688 Eigenvalues --- 0.01814 0.01870 0.01958 0.02098 0.02122 Eigenvalues --- 0.02151 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02210 0.02216 0.02233 0.02239 0.02262 Eigenvalues --- 0.02276 0.02282 0.02288 0.02344 0.02490 Eigenvalues --- 0.02515 0.02803 0.03020 0.03884 0.04105 Eigenvalues --- 0.04751 0.04987 0.05317 0.05559 0.05652 Eigenvalues --- 0.05749 0.05991 0.06307 0.06643 0.06926 Eigenvalues --- 0.08113 0.08174 0.08588 0.09340 0.12681 Eigenvalues --- 0.14773 0.15602 0.15960 0.15999 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16013 0.16024 Eigenvalues --- 0.16090 0.16109 0.16289 0.16823 0.17413 Eigenvalues --- 0.18109 0.20036 0.21970 0.22324 0.22368 Eigenvalues --- 0.22667 0.23220 0.23522 0.24110 0.24225 Eigenvalues --- 0.24672 0.24946 0.25001 0.25126 0.25491 Eigenvalues --- 0.25941 0.26048 0.26376 0.27310 0.28196 Eigenvalues --- 0.28725 0.29157 0.29901 0.30421 0.31702 Eigenvalues --- 0.32871 0.33546 0.34124 0.34463 0.34557 Eigenvalues --- 0.34586 0.34593 0.34982 0.35281 0.35390 Eigenvalues --- 0.35472 0.35487 0.35572 0.35637 0.35701 Eigenvalues --- 0.35745 0.35942 0.36149 0.36234 0.36519 Eigenvalues --- 0.38699 0.40157 0.42096 0.42490 0.43012 Eigenvalues --- 0.43394 0.44139 0.45010 0.45901 0.46697 Eigenvalues --- 0.46858 0.47003 0.47580 0.47589 0.48076 Eigenvalues --- 0.48289 0.49753 0.50630 0.52184 0.52842 Eigenvalues --- 0.53275 0.54014 0.56707 0.57935 0.62132 Eigenvalues --- 0.64762 0.79113 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.03813389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97915135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30087 0.00000 0.00000 0.00000 0.00000 3.30088 R2 3.24429 -0.00000 0.00000 -0.00000 -0.00000 3.24429 R3 2.55686 0.00000 0.00000 -0.00000 -0.00000 2.55686 R4 2.52931 -0.00000 0.00000 -0.00000 -0.00000 2.52931 R5 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83930 R7 2.54852 0.00000 0.00000 -0.00000 -0.00000 2.54852 R8 2.73955 0.00000 0.00000 0.00000 0.00000 2.73955 R9 2.53768 0.00000 0.00000 0.00000 0.00000 2.53768 R10 2.44625 0.00000 0.00000 0.00000 0.00000 2.44625 R11 2.60785 0.00000 0.00000 0.00000 0.00000 2.60785 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.49573 -0.00000 0.00000 -0.00000 -0.00000 2.49573 R14 2.56030 -0.00000 0.00000 0.00000 0.00000 2.56030 R15 2.18759 0.00000 0.00000 0.00000 0.00000 2.18759 R16 2.94054 0.00000 0.00000 0.00000 0.00000 2.94054 R17 2.92456 0.00000 0.00000 0.00000 0.00000 2.92456 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89258 0.00000 0.00000 -0.00000 -0.00000 2.89258 R20 2.84766 0.00000 0.00000 0.00000 0.00000 2.84766 R21 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 R22 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R23 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R24 2.63250 0.00000 0.00000 -0.00000 -0.00000 2.63249 R25 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R26 2.06048 0.00000 0.00000 -0.00000 -0.00000 2.06048 R27 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 R28 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R29 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R30 2.62997 -0.00000 0.00000 -0.00000 -0.00000 2.62997 R31 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R32 2.58535 -0.00000 0.00000 -0.00000 -0.00000 2.58535 R33 2.78729 -0.00000 0.00000 -0.00000 -0.00000 2.78729 R34 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R35 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R36 2.61829 -0.00000 0.00000 0.00000 0.00000 2.61829 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R39 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R40 2.64665 -0.00000 0.00000 -0.00000 -0.00000 2.64665 R41 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64616 R42 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R43 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R47 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R48 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R49 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R50 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R51 2.71842 0.00000 0.00000 0.00000 0.00000 2.71842 A1 1.55921 0.00000 0.00000 -0.00000 -0.00000 1.55921 A2 1.87739 -0.00000 0.00000 -0.00000 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-3.13220 D102 0.02412 -0.00000 0.00000 -0.00000 -0.00000 0.02411 D103 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D105 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D106 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D107 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D108 3.13626 -0.00000 0.00000 -0.00000 -0.00000 3.13626 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D111 3.12257 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D112 -0.01196 -0.00000 0.00000 -0.00000 -0.00000 -0.01196 D113 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D116 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D117 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D118 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D119 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D120 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D121 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D122 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D123 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D124 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.466194D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7467 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7168 -DE/DX = 0.0 ! ! R3 R(2,16) 1.353 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3385 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4054 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3486 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4497 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3429 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2945 -DE/DX = 0.0 ! ! R11 R(6,18) 1.38 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3223 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3207 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3549 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1576 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5561 -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) 1.5069 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0955 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -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) 1.0925 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3836 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -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) 1.3869 -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) 1.4005 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4003 -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) 1.0849 -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) 1.3997 -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) 89.3359 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5662 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1326 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.549 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8207 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8495 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6674 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5986 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.209 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9415 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6037 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0965 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3842 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5466 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0621 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5585 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.454 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.963 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7663 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9196 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5118 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8925 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6401 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.315 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.8768 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5647 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.2923 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1095 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5978 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.5978 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.539 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9968 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.1325 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8539 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6882 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9431 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1882 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8686 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8716 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3499 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7771 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8798 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0006 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1174 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7525 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8138 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4315 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0609 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.2105 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7285 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5071 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.809 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.6839 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4047 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.544 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0506 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1171 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9804 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4587 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3642 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1771 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.476 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.329 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.195 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7675 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7105 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5211 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6789 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2341 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0817 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.5533 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.829 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.6175 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6314 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5874 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.78 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7327 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5393 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.728 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2068 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8196 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9733 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9447 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9814 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3732 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.4792 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3914 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0718 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9377 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.821 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.8768 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5567 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8793 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.5804 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.2783 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.9786 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4227 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.7186 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.0183 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2236 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.0634 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9719 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3151 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2404 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.6057 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0754 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5639 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2797 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4012 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9705 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3326 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4224 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9032 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9426 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.1181 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.389 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.3129 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.2522 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2407 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.0248 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.9145 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.4216 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0459 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.163 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0284 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6548 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1363 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.729 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6865 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8954 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2392 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.8528 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.3717 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.2852 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.4903 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.1055 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 127.119 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.6152 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.7108 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.7414 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3587 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3152 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2847 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9384 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.7356 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.295 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7353 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.1003 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.5797 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5847 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8697 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2946 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5132 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9437 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7018 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1587 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.7994 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3437 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0117 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4441 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7279 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1499 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1784 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6994 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.104 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9176 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5485 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4732 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3529 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0557 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.7959 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3872 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.1649 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.8597 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.4124 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.5629 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.935 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0512 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1879 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8259 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.93 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0839 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0488 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9373 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4617 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3816 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5136 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.643 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5503 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3294 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4256 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.6947 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2564 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8514 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9098 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6852 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0828 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9604 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0363 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0933 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8956 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.505 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2972 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1797 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9816 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8956 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742423 -1.575302 2.611107 2 9 0 -3.549013 -0.892820 1.752688 3 9 0 -6.948410 -0.977022 -1.461316 4 8 0 -0.786724 0.285419 -1.240538 5 7 0 -2.176564 2.001761 0.771948 6 7 0 1.562164 -1.048766 0.241943 7 7 0 -1.970182 2.735657 -0.340513 8 7 0 -3.793230 3.475021 0.761698 9 7 0 8.674532 0.822572 -1.718238 10 6 0 -1.503633 -0.190095 -0.129152 11 6 0 -0.871359 -1.552367 0.278025 12 6 0 -1.367110 0.826945 1.029333 13 6 0 -2.977649 -0.400927 -0.488534 14 6 0 -0.777686 -2.496316 -0.923306 15 6 0 0.491058 -1.368103 0.895004 16 6 0 -3.933643 -0.747344 0.463661 17 6 0 -3.427260 -0.257167 -1.801620 18 6 0 2.658341 -0.942797 1.073574 19 6 0 -5.271764 -0.946239 0.173254 20 6 0 -4.761812 -0.448903 -2.146723 21 6 0 -3.273792 2.445887 1.406117 22 6 0 2.401163 -1.189182 2.394512 23 6 0 -5.660473 -0.789918 -1.148804 24 6 0 3.961476 -0.574993 0.488683 25 6 0 -2.963017 3.608053 -0.300691 26 6 0 5.147291 -0.667900 1.228105 27 6 0 4.015772 -0.122126 -0.835240 28 6 0 6.361362 -0.307416 0.665615 29 6 0 5.226179 0.239280 -1.407626 30 6 0 6.402979 0.149104 -0.656880 31 6 0 7.661380 0.522256 -1.245562 32 1 0 -1.530178 -1.985199 1.038822 33 1 0 -0.318848 1.128047 1.100275 34 1 0 -1.690825 0.404715 1.980775 35 1 0 -0.106675 -2.071774 -1.670558 36 1 0 -1.762973 -2.646172 -1.370746 37 1 0 -0.385897 -3.465421 -0.607124 38 1 0 -1.007178 1.226937 -1.351386 39 1 0 -2.700793 0.002998 -2.562547 40 1 0 -5.980664 -1.210148 0.947702 41 1 0 -5.109342 -0.338287 -3.166635 42 1 0 -3.640992 1.995467 2.317845 43 1 0 3.078621 -1.157061 3.234634 44 1 0 -3.084629 4.365032 -1.061752 45 1 0 5.127622 -1.037423 2.247902 46 1 0 3.095198 -0.057295 -1.403581 47 1 0 7.278735 -0.382195 1.238587 48 1 0 5.267619 0.592343 -2.431960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429344 0.000000 3 F 8.723043 4.678975 0.000000 4 O 4.542658 4.240034 6.293558 0.000000 5 N 4.969746 3.350233 6.052365 2.987906 0.000000 6 N 2.561670 5.332053 8.679637 3.081408 4.854349 7 N 5.886821 4.476610 6.310541 2.866057 1.348616 8 N 7.035498 4.485503 5.892167 4.818878 2.187283 9 N 9.349406 12.822049 15.728346 9.488525 11.195437 10 C 3.804285 2.866831 5.660346 1.405436 2.463544 11 C 2.836916 3.127214 6.347194 2.385509 3.818291 12 C 3.566922 2.870807 6.372482 2.404665 1.449709 13 C 4.982557 2.364634 4.128575 2.415933 2.829039 14 C 3.956144 4.172816 6.377737 2.799780 5.006340 15 C 1.746747 4.157365 7.813505 2.987876 4.299690 16 C 5.211779 1.353031 3.584286 3.724781 3.277186 17 C 6.212560 3.612753 3.610055 2.753478 3.645579 18 C 2.536693 6.244593 9.935618 4.328061 5.669013 19 C 6.519915 2.337805 2.341775 4.861211 4.316179 20 C 7.362223 4.107718 2.351574 4.142671 4.605204 21 C 5.809643 3.367911 5.782845 4.225862 1.342880 22 C 1.716806 5.992025 10.115677 5.054766 5.811232 23 C 7.466648 3.589917 1.338452 4.991813 4.860080 24 C 3.983416 7.622740 11.090073 5.126004 6.662990 25 C 7.005428 4.981728 6.184927 4.081600 2.085482 26 C 4.705203 8.715014 12.394939 6.497349 7.808586 27 C 4.970297 8.032267 11.015267 4.836769 6.740844 28 C 6.079881 9.986989 13.495266 7.421590 8.845325 29 C 6.288640 9.395383 12.235313 6.015401 7.915648 30 C 6.759824 10.292413 13.422923 7.214643 8.892831 31 C 8.194243 11.690374 14.688102 8.451425 10.151080 32 H 2.793710 2.403870 6.051805 3.302107 4.047825 33 H 3.273684 3.865684 7.412432 2.531469 2.079010 34 H 3.199763 2.277824 6.434236 3.347908 2.061010 35 H 4.393190 4.995822 6.931926 2.490731 5.181116 36 H 4.824824 4.002502 5.448212 3.092611 5.134732 37 H 3.899060 4.710869 7.070244 3.825007 5.915945 38 H 5.158973 4.537573 6.337803 0.973316 2.544870 39 H 6.411978 4.488120 4.496153 2.343316 3.922847 40 H 6.935428 2.581013 2.606577 5.831134 4.981810 41 H 8.315989 5.190557 2.588100 4.773247 5.439619 42 H 5.661335 2.944497 5.835818 4.871673 2.129410 43 H 2.453881 6.796434 11.073649 6.086773 6.607568 44 H 7.963906 5.981783 6.604998 4.685678 3.126034 45 H 4.432968 8.691959 12.632992 6.992755 8.047746 46 H 4.894652 7.403085 10.085796 3.900430 6.063341 47 H 6.784592 10.851965 14.493272 8.464242 9.762360 48 H 7.113974 9.871676 12.354611 6.178088 8.226017 6 7 8 9 10 6 N 0.000000 7 N 5.209471 0.000000 8 N 7.029583 2.255001 0.000000 9 N 7.611176 10.902659 12.985787 0.000000 10 C 3.205329 2.970247 4.412362 10.351122 0.000000 11 C 2.485347 4.469581 5.834887 10.037402 1.556069 12 C 3.566360 2.425563 3.601388 10.410751 1.547609 13 C 4.643619 3.297735 4.153459 11.780596 1.531774 14 C 2.987994 5.397707 6.898522 10.049446 2.544865 15 C 1.294501 4.942171 6.467514 8.865514 2.532862 16 C 5.508531 4.078378 4.235198 12.891525 2.562598 17 C 5.449507 3.635231 4.542439 12.150150 2.549900 18 C 1.380016 6.078972 7.825418 6.863330 4.397174 19 C 6.835042 4.971997 4.698922 14.184696 3.855128 20 C 6.786621 4.604022 4.979382 13.503169 3.841003 21 C 6.079011 2.198654 1.320684 12.456291 3.526884 22 C 2.314560 6.480230 7.924101 7.766403 4.755469 23 C 7.359868 5.167326 5.032525 14.436646 4.321898 24 C 2.458056 6.843430 8.752863 5.388561 5.513372 25 C 6.515955 1.322263 1.354851 12.049933 4.072487 26 C 3.737741 8.043829 9.864798 4.831550 6.804794 27 C 2.835345 6.651566 8.744724 4.834892 5.564801 28 C 4.874566 8.926769 10.836595 3.508616 7.905919 29 C 4.219615 7.691440 9.824751 3.511104 6.863616 30 C 5.067176 8.769274 10.818353 2.596150 7.931460 31 C 6.471570 9.923973 11.998166 1.157623 9.260198 32 H 3.327837 4.937879 5.917111 10.937142 2.141791 33 H 3.002242 2.717938 4.206454 9.429646 2.157012 34 H 3.964604 3.301471 3.915742 11.013534 2.200144 35 H 2.736646 5.324760 7.090380 9.246032 2.805021 36 H 4.026041 5.483466 6.792515 11.004293 2.764259 37 H 3.218086 6.405811 7.851963 10.085278 3.493645 38 H 3.784051 2.055597 4.157053 9.697093 1.936053 39 H 5.210007 3.597034 4.929398 11.436021 2.718803 40 H 7.577493 5.771728 5.174000 15.033761 4.716348 41 H 7.525436 5.224024 5.630743 13.908294 4.716928 42 H 6.375700 3.225888 2.152638 13.012985 3.915709 43 H 3.356720 7.309264 8.648349 7.730725 5.766032 44 H 7.252690 2.101676 2.149233 12.298694 4.911056 45 H 4.091026 8.444812 10.107055 5.636525 7.095202 46 H 2.457836 5.881221 8.038415 5.657044 4.773997 47 H 5.840959 9.887215 11.734306 3.484613 8.890309 48 H 4.855245 7.832861 10.030368 3.488475 7.194789 11 12 13 14 15 11 C 0.000000 12 C 2.543887 0.000000 13 C 2.519898 2.530894 0.000000 14 C 1.530689 3.899267 3.069123 0.000000 15 C 1.506916 2.879074 3.857659 2.487735 0.000000 16 C 3.171768 3.063570 1.393056 3.865572 4.488806 17 C 3.540494 3.665216 1.395353 3.578472 4.884585 18 C 3.669232 4.397523 5.873517 4.266994 2.215827 19 C 4.443189 4.373028 2.449141 4.878720 5.823144 20 C 4.715152 4.820697 2.436212 4.643479 6.139191 21 C 4.798991 2.529501 3.432456 6.006840 5.383480 22 C 3.914182 4.486465 6.153448 4.777195 2.434962 23 C 5.054976 5.078532 2.790128 5.177282 6.507901 24 C 4.935173 5.536385 7.009758 5.305172 3.583005 25 C 5.598203 3.471375 4.013405 6.513573 6.174337 26 C 6.157035 6.686665 8.308596 6.563309 4.720355 27 C 5.212389 5.775188 7.007559 5.349933 4.119444 28 C 7.349311 7.819740 9.410522 7.634262 5.969769 29 C 6.575058 7.053764 8.279939 6.615470 5.505194 30 C 7.528947 7.979791 9.398248 7.657100 6.297704 31 C 8.912520 9.315665 10.705807 8.968471 7.718096 32 H 1.095536 2.816884 2.633991 2.162737 2.118227 33 H 2.857619 1.092954 3.454171 4.176293 2.632271 34 H 2.720488 1.090097 2.898701 4.205174 3.013701 35 H 2.156734 4.157003 3.525819 1.090357 2.726637 36 H 2.170214 4.240239 2.700900 1.092451 3.442054 37 H 2.163084 4.697358 4.015267 1.092078 2.724735 38 H 3.224587 2.440772 2.697630 3.754801 3.745025 39 H 3.719521 3.919081 2.131040 3.554155 4.901274 40 H 5.164357 5.043936 3.425743 5.676784 6.473864 41 H 5.594656 5.741796 3.423487 5.334122 6.994420 42 H 4.941544 2.862908 3.749466 6.235358 5.514699 43 H 4.949763 5.344545 7.149275 5.826935 3.494838 44 H 6.458265 4.454275 4.801498 7.240114 7.034434 45 H 6.335090 6.866027 8.578382 6.859854 4.841220 46 H 4.560330 5.158792 6.151005 4.602034 3.712581 47 H 8.289512 8.732493 10.400803 8.605185 6.867505 48 H 7.044917 7.487004 8.529241 6.954249 6.142278 16 17 18 19 20 16 C 0.000000 17 C 2.372382 0.000000 18 C 6.623025 6.765455 0.000000 19 C 1.383640 2.788753 7.981050 0.000000 20 C 2.754820 1.391721 8.103883 2.426868 0.000000 21 C 3.394164 4.197574 6.839881 4.125332 4.818369 22 C 6.637257 7.242008 1.368108 7.991671 8.513462 23 C 2.363006 2.386888 8.611911 1.386856 1.385542 24 C 7.897040 7.742087 1.474970 9.246082 9.113562 25 C 4.527232 4.172317 7.361964 5.128013 4.806495 26 C 9.113400 9.103343 2.508848 10.476014 10.470326 27 C 8.079063 7.506720 2.481873 9.378409 8.881033 28 C 10.306379 10.094894 3.779219 11.661051 11.474068 29 C 9.400930 8.676617 3.761310 10.682295 10.038915 30 C 10.435756 9.905003 4.267204 11.755361 11.279619 31 C 11.788889 11.129898 5.705714 13.093346 12.493635 32 H 2.764008 3.827940 4.316423 3.978455 4.790757 33 H 4.121785 4.472364 3.626674 5.449166 5.724482 34 H 2.942637 4.214239 4.642634 4.232651 5.214966 35 H 4.577630 3.786325 4.055881 5.598626 4.952851 36 H 3.417954 2.943272 5.331436 4.193485 3.797784 37 H 4.595762 4.579258 4.296017 5.552203 5.533387 38 H 3.969431 2.874382 4.901450 5.023337 4.187872 39 H 3.352740 1.083720 6.544939 3.872409 2.150563 40 H 2.153782 3.871281 8.644058 1.082569 3.411826 41 H 3.837792 2.167775 8.870272 3.398654 1.083160 42 H 3.323651 4.700004 7.061388 3.989025 5.211867 43 H 7.551027 8.276482 2.211950 8.896371 9.535873 44 H 5.402231 4.693562 8.106441 5.875236 5.211917 45 H 9.239816 9.497022 2.735936 10.604702 10.837896 46 H 7.305297 6.537647 2.666694 8.560530 7.901785 47 H 11.245055 11.129996 4.657203 12.608255 12.507579 48 H 9.738718 8.758991 4.631821 10.965080 10.087370 21 22 23 24 25 21 C 0.000000 22 C 6.811444 0.000000 23 C 4.763853 8.815014 0.000000 24 C 7.894080 2.538501 9.762656 0.000000 25 C 2.088158 7.684530 5.228548 8.128319 0.000000 26 C 8.980089 3.028771 11.066722 1.400548 9.295057 27 C 8.047119 3.765218 9.704328 1.400289 7.931171 28 C 10.048144 4.410189 12.167556 2.421230 10.159167 29 C 9.221484 4.947471 10.938255 2.420434 8.923949 30 C 10.157316 5.207354 12.109939 2.792413 9.990649 31 C 11.415329 6.621860 13.386670 4.230940 11.103725 32 H 4.775942 4.234027 4.824286 5.696455 5.927208 33 H 3.249913 3.800402 6.104908 4.647102 3.886485 34 H 2.646205 4.410902 5.194181 5.927451 4.133393 35 H 6.317105 4.857264 5.723640 4.842781 6.503511 36 H 5.993547 5.800001 4.322666 6.365263 6.457589 37 H 6.880163 4.686020 5.939098 5.334324 7.534552 38 H 3.771896 5.611254 5.075618 5.596457 3.255607 39 H 4.695352 7.212744 3.374477 7.350503 4.263939 40 H 4.572078 8.505806 2.162048 9.972977 5.820631 41 H 5.659587 9.383926 2.139944 9.782491 5.328597 42 H 1.081186 6.830483 4.884089 8.231076 3.149098 43 H 7.528471 1.079716 9.783715 2.942530 8.467953 44 H 3.131976 8.537504 5.763337 8.743871 1.080287 45 H 9.133773 2.734612 11.312907 2.160692 9.671309 46 H 7.397591 4.023476 8.789961 2.144554 7.166107 47 H 10.926204 5.077213 13.163927 3.406425 11.098870 48 H 9.545793 5.889417 11.089650 3.405707 9.021096 26 27 28 29 30 26 C 0.000000 27 C 2.415699 0.000000 28 C 1.385753 2.790822 0.000000 29 C 2.788598 1.386840 2.426076 0.000000 30 C 2.407783 2.409177 1.399691 1.398789 0.000000 31 C 3.722384 3.724788 2.455809 2.456938 1.438527 32 H 6.808796 6.143348 8.076549 7.522086 8.388423 33 H 5.755036 4.908980 6.846509 6.150349 7.016330 34 H 6.962531 6.385355 8.189901 7.704127 8.516586 35 H 6.162570 4.636103 7.099730 5.818027 6.952369 36 H 7.643254 6.328624 8.696054 7.561445 8.660598 37 H 6.466093 5.532120 7.557669 6.772076 7.691300 38 H 6.936979 5.226510 7.792170 6.311368 7.520272 39 H 8.741371 6.936245 9.624969 8.014147 9.302235 40 H 11.144687 10.212317 12.378211 11.543039 12.560926 41 H 11.163374 9.420714 12.093971 10.500033 11.792793 42 H 9.247430 8.547057 10.396163 9.777016 10.636700 43 H 2.923154 4.302699 4.254191 5.302108 5.282168 44 H 9.916570 8.402475 10.679059 9.284987 10.390028 45 H 1.084859 3.402903 2.135101 3.873315 3.387055 46 H 3.392594 1.083823 3.874527 2.151524 3.397290 47 H 2.150533 3.874961 1.084188 3.406121 2.154535 48 H 3.872825 2.151070 3.405996 1.084265 2.153233 31 32 33 34 35 31 C 0.000000 32 H 9.797473 0.000000 33 H 8.339902 3.341168 0.000000 34 H 9.893776 2.573864 1.783483 0.000000 35 H 8.200749 3.061796 4.238088 4.687725 0.000000 36 H 9.943492 2.509401 4.736684 4.532749 1.778523 37 H 9.003768 2.491901 4.900985 4.835081 1.775137 38 H 8.697797 4.037876 2.548376 3.499532 3.434278 39 H 10.458427 4.277046 4.511725 4.671530 3.439443 40 H 13.925408 4.518388 6.127528 4.698696 6.488562 41 H 12.943045 5.762691 6.580691 6.223677 5.501809 42 H 11.942019 4.683710 3.643011 2.539145 6.703820 43 H 6.625250 5.171889 4.617359 5.172903 5.919774 44 H 11.413913 6.866889 4.775142 5.184956 7.118379 45 H 4.588770 6.832749 5.972466 6.974406 6.619825 46 H 4.605526 5.574607 4.396594 5.879909 3.792280 47 H 2.671225 8.955807 7.747466 9.034549 8.115546 48 H 2.672553 8.056060 6.631160 8.241807 6.046511 36 37 38 39 40 36 H 0.000000 37 H 1.775001 0.000000 38 H 3.946210 4.791465 0.000000 39 H 3.052540 4.605687 2.415216 0.000000 40 H 5.022577 6.229379 5.996728 4.954909 0.000000 41 H 4.444068 6.216189 4.751085 2.506493 4.295010 42 H 6.219121 6.998027 4.581579 5.354637 4.198491 43 H 6.846021 5.664848 6.588534 8.267688 9.343636 44 H 7.141375 8.294928 3.774564 4.628937 6.596026 45 H 7.947515 6.666726 7.464448 9.246998 11.185454 46 H 5.505015 4.936364 4.299007 5.911036 9.446103 47 H 9.679189 8.465194 8.829135 10.685877 13.288408 48 H 7.813027 7.194284 6.398706 7.991244 11.882549 41 42 43 44 45 41 H 0.000000 42 H 6.138566 0.000000 43 H 10.425420 7.478779 0.000000 44 H 5.536353 4.164860 9.324060 0.000000 45 H 11.601787 9.278572 2.277358 10.372145 0.000000 46 H 8.396535 7.964866 4.766843 7.606844 4.292403 47 H 13.148094 11.227577 4.714400 11.628716 2.464817 48 H 10.444480 10.192780 6.321583 9.266645 4.957504 46 47 48 46 H 0.000000 47 H 4.958689 0.000000 48 H 2.489781 4.297351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890452 0.0620365 0.0600056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97214 -25.29109 -25.27584 -19.64816 -14.86572 Alpha occ. eigenvalues -- -14.80459 -14.77543 -14.76699 -14.76334 -10.65845 Alpha occ. eigenvalues -- -10.65354 -10.64003 -10.63174 -10.62876 -10.61174 Alpha occ. eigenvalues -- -10.60845 -10.60379 -10.59984 -10.59597 -10.59225 Alpha occ. eigenvalues -- -10.58567 -10.58389 -10.57968 -10.57775 -10.57729 Alpha occ. eigenvalues -- -10.57565 -10.57429 -10.57347 -10.56793 -10.56716 Alpha occ. eigenvalues -- -10.54317 -8.31844 -6.23816 -6.23596 -6.23409 Alpha occ. eigenvalues -- -1.38730 -1.37678 -1.21604 -1.16473 -1.09231 Alpha occ. eigenvalues -- -1.02570 -1.01812 -0.99079 -0.98504 -0.96155 Alpha occ. eigenvalues -- -0.93214 -0.90917 -0.89984 -0.87427 -0.86862 Alpha occ. eigenvalues -- -0.86505 -0.84562 -0.82470 -0.76780 -0.74530 Alpha occ. eigenvalues -- -0.73368 -0.72888 -0.72567 -0.71531 -0.69453 Alpha occ. eigenvalues -- -0.68753 -0.67273 -0.65772 -0.63940 -0.63201 Alpha occ. eigenvalues -- -0.62643 -0.61990 -0.60910 -0.59832 -0.58390 Alpha occ. eigenvalues -- -0.57975 -0.57458 -0.56822 -0.55736 -0.54838 Alpha occ. eigenvalues -- -0.54294 -0.53903 -0.53032 -0.52671 -0.51619 Alpha occ. eigenvalues -- -0.51278 -0.51038 -0.50655 -0.50232 -0.49518 Alpha occ. eigenvalues -- -0.48644 -0.47560 -0.47277 -0.46970 -0.46314 Alpha occ. eigenvalues -- -0.45139 -0.44328 -0.44159 -0.43467 -0.43316 Alpha occ. eigenvalues -- -0.43054 -0.42969 -0.42308 -0.41794 -0.41459 Alpha occ. eigenvalues -- -0.39835 -0.39654 -0.37414 -0.36309 -0.35745 Alpha occ. eigenvalues -- -0.35645 -0.34402 -0.34217 -0.33422 -0.32662 Alpha occ. eigenvalues -- -0.32205 -0.30748 -0.28142 Alpha virt. eigenvalues -- -0.03361 0.00231 0.01220 0.01745 0.02533 Alpha virt. eigenvalues -- 0.03824 0.04283 0.07963 0.08483 0.08838 Alpha virt. eigenvalues -- 0.11628 0.12205 0.13052 0.14099 0.15113 Alpha virt. eigenvalues -- 0.15304 0.15718 0.16543 0.17267 0.17984 Alpha virt. eigenvalues -- 0.18329 0.18645 0.18738 0.19314 0.20117 Alpha virt. eigenvalues -- 0.20679 0.20740 0.21143 0.22106 0.22591 Alpha virt. eigenvalues -- 0.22961 0.23066 0.24125 0.24418 0.24739 Alpha virt. eigenvalues -- 0.25295 0.25693 0.26048 0.27109 0.28495 Alpha virt. eigenvalues -- 0.28969 0.29143 0.29539 0.30714 0.31327 Alpha virt. eigenvalues -- 0.32706 0.33394 0.33709 0.34251 0.35910 Alpha virt. eigenvalues -- 0.36677 0.36999 0.37947 0.39130 0.40528 Alpha virt. eigenvalues -- 0.41180 0.41785 0.42456 0.44295 0.44614 Alpha virt. eigenvalues -- 0.47378 0.47612 0.48445 0.49294 0.52185 Alpha virt. eigenvalues -- 0.52670 0.53856 0.54149 0.54705 0.55701 Alpha virt. eigenvalues -- 0.55740 0.55968 0.56548 0.57166 0.57972 Alpha virt. eigenvalues -- 0.58043 0.58733 0.59016 0.59191 0.60169 Alpha virt. eigenvalues -- 0.60494 0.61478 0.61697 0.62228 0.62344 Alpha virt. eigenvalues -- 0.62551 0.63099 0.63599 0.63955 0.64480 Alpha virt. eigenvalues -- 0.65307 0.65565 0.66083 0.66397 0.67320 Alpha virt. eigenvalues -- 0.67892 0.69084 0.69580 0.70093 0.70275 Alpha virt. eigenvalues -- 0.70540 0.70991 0.71178 0.71474 0.72313 Alpha virt. eigenvalues -- 0.73000 0.74486 0.75426 0.76152 0.76821 Alpha virt. eigenvalues -- 0.77694 0.77808 0.78723 0.79462 0.80278 Alpha virt. eigenvalues -- 0.81065 0.81646 0.82538 0.82838 0.82998 Alpha virt. eigenvalues -- 0.83310 0.83874 0.83974 0.84786 0.85476 Alpha virt. eigenvalues -- 0.86284 0.86983 0.87186 0.87645 0.87886 Alpha virt. eigenvalues -- 0.88561 0.88812 0.89688 0.90041 0.90668 Alpha virt. eigenvalues -- 0.91125 0.91557 0.92290 0.92462 0.92668 Alpha virt. eigenvalues -- 0.93188 0.93702 0.94606 0.94861 0.95152 Alpha virt. eigenvalues -- 0.96329 0.97641 0.98023 0.98857 0.99569 Alpha virt. eigenvalues -- 0.99778 1.00687 1.01834 1.02221 1.03066 Alpha virt. eigenvalues -- 1.03654 1.04126 1.04711 1.05699 1.06397 Alpha virt. eigenvalues -- 1.07769 1.08414 1.08910 1.10741 1.12555 Alpha virt. eigenvalues -- 1.14034 1.15267 1.16493 1.17056 1.18373 Alpha virt. eigenvalues -- 1.18985 1.19739 1.20645 1.20969 1.21493 Alpha virt. eigenvalues -- 1.22901 1.23717 1.25223 1.26830 1.27129 Alpha virt. eigenvalues -- 1.27681 1.28509 1.28885 1.29736 1.31259 Alpha virt. eigenvalues -- 1.31915 1.32500 1.34073 1.35288 1.36594 Alpha virt. eigenvalues -- 1.37078 1.37711 1.38846 1.39446 1.40894 Alpha virt. eigenvalues -- 1.41422 1.41945 1.42131 1.42753 1.43174 Alpha virt. eigenvalues -- 1.43518 1.43665 1.44056 1.44872 1.45618 Alpha virt. eigenvalues -- 1.47704 1.48070 1.48611 1.49060 1.49244 Alpha virt. eigenvalues -- 1.50051 1.51502 1.52316 1.53820 1.54339 Alpha virt. eigenvalues -- 1.55673 1.57066 1.57209 1.57746 1.59117 Alpha virt. eigenvalues -- 1.60981 1.63112 1.65492 1.65590 1.66806 Alpha virt. eigenvalues -- 1.67961 1.69979 1.71369 1.72173 1.73973 Alpha virt. eigenvalues -- 1.75920 1.76715 1.78474 1.78664 1.79941 Alpha virt. eigenvalues -- 1.80514 1.80637 1.81989 1.82260 1.83631 Alpha virt. eigenvalues -- 1.84401 1.84720 1.85318 1.85649 1.86005 Alpha virt. eigenvalues -- 1.87146 1.87503 1.88856 1.89531 1.90194 Alpha virt. eigenvalues -- 1.90842 1.91294 1.92619 1.94128 1.95627 Alpha virt. eigenvalues -- 1.95791 1.96636 1.96832 1.97346 1.97599 Alpha virt. eigenvalues -- 1.98078 1.98517 1.99569 1.99987 2.00880 Alpha virt. eigenvalues -- 2.01302 2.01589 2.02520 2.02945 2.04035 Alpha virt. eigenvalues -- 2.04755 2.05129 2.05843 2.07709 2.08852 Alpha virt. eigenvalues -- 2.09045 2.09627 2.10210 2.10891 2.11570 Alpha virt. eigenvalues -- 2.12731 2.13317 2.13904 2.14256 2.15532 Alpha virt. eigenvalues -- 2.16193 2.16559 2.18590 2.19483 2.19892 Alpha virt. eigenvalues -- 2.21715 2.22082 2.24295 2.24806 2.25885 Alpha virt. eigenvalues -- 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-0.000000 2 F 0.000000 0.000002 -0.000020 -0.000759 0.000001 0.001672 3 F 0.000000 0.000000 -0.000021 -0.001764 -0.001154 -0.000000 4 O 0.000217 0.292888 0.016669 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006295 0.000037 0.000001 -0.000001 -0.045392 6 N -0.000332 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042394 -0.000041 0.000000 -0.000001 0.002689 8 N 0.000000 0.000205 -0.000001 -0.000000 0.000000 -0.027572 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004734 -0.031437 -0.012184 -0.000083 -0.000095 -0.000020 11 C -0.031785 0.006806 -0.000110 0.000002 0.000001 0.000008 12 C -0.000071 -0.007249 0.000515 0.000001 0.000001 0.001740 13 C 0.000060 0.000015 -0.036049 0.005195 0.003440 -0.000019 14 C 0.388659 -0.000067 0.000388 0.000000 -0.000001 -0.000000 15 C -0.002276 -0.000043 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000033 0.000107 0.004625 -0.026998 0.000327 -0.000177 17 C 0.000004 0.000510 0.372999 -0.000168 -0.029777 -0.000010 18 C -0.000081 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000252 0.360628 0.005525 -0.000043 20 C 0.000002 -0.000062 -0.027655 0.005270 0.371450 0.000006 21 C 0.000000 0.000909 -0.000002 0.000009 0.000000 0.394699 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002783 -0.026340 -0.031638 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000265 0.000018 -0.000000 0.000000 0.005683 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 -0.004174 -0.000182 -0.000016 0.000006 0.000000 -0.000006 33 H 0.000001 0.000606 -0.000018 -0.000000 -0.000000 -0.000046 34 H -0.000008 0.000091 -0.000030 -0.000000 -0.000000 0.001515 35 H -0.025885 -0.000148 0.000051 0.000000 -0.000000 0.000000 36 H -0.026501 -0.000058 0.000032 -0.000001 -0.000003 -0.000000 37 H 0.563559 0.000004 0.000008 -0.000000 0.000000 0.000000 38 H 0.000004 0.342741 -0.000203 -0.000000 0.000002 -0.000014 39 H 0.000008 -0.000203 0.522571 0.000009 -0.004138 0.000000 40 H -0.000000 -0.000000 0.000009 0.514616 -0.000104 0.000020 41 H 0.000000 0.000002 -0.004138 -0.000104 0.528277 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000020 -0.000000 0.481845 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 -0.000093 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 -0.030195 0.000000 -0.000006 0.000095 -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 0.000379 -0.000000 -0.000000 5 N 0.000000 0.005013 0.000000 -0.000000 0.000000 0.000000 6 N 0.003946 0.000000 0.000010 0.013462 0.000001 -0.000002 7 N 0.000000 -0.048546 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040590 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000569 0.000541 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000055 0.000000 0.000000 12 C 0.000000 -0.000132 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000010 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002294 -0.000000 -0.000002 -0.000309 -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 -0.004582 0.000000 -0.010833 -0.010570 -0.000164 -0.000164 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 0.006173 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363465 -0.000000 0.004809 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006482 0.000000 -0.035321 -0.037182 0.002599 0.002747 25 C 0.000000 0.406230 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002745 -0.000000 0.370872 0.004390 -0.027621 0.000553 27 C -0.000187 0.000000 0.004624 0.376734 0.000575 -0.027314 28 C 0.000117 -0.000000 -0.031340 0.000491 0.378053 0.003823 29 C 0.000003 -0.000000 0.000552 -0.033515 0.003768 0.379025 30 C -0.000001 -0.000000 0.003409 0.003433 -0.038781 -0.040130 31 C 0.000000 0.000000 -0.000203 -0.000175 -0.004715 -0.004915 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000022 0.000000 -0.000000 34 H 0.000000 0.000005 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 -0.000093 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.481350 -0.000000 0.001669 -0.000008 -0.000000 0.000000 44 H -0.000000 0.506482 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001669 -0.000000 0.557405 -0.000130 -0.004167 0.000016 46 H -0.000008 -0.000000 -0.000130 0.516804 0.000014 -0.003923 47 H -0.000000 -0.000000 -0.004167 0.000014 0.528009 -0.000131 48 H 0.000000 0.000000 0.000016 -0.003923 -0.000131 0.526732 Mulliken charges: 1 1 S 0.278468 2 F -0.307362 3 F -0.299741 4 O -0.591347 5 N -0.298312 6 N -0.451208 7 N -0.323744 8 N -0.495760 9 N -0.489391 10 C 0.235554 11 C -0.126856 12 C -0.085575 13 C 0.001569 14 C -0.346423 15 C 0.040369 16 C 0.313682 17 C -0.144925 18 C 0.242666 19 C -0.219188 20 C -0.173443 21 C 0.271595 22 C -0.380990 23 C 0.354487 24 C 0.064980 25 C 0.217688 26 C -0.149140 27 C -0.142431 28 C -0.110695 29 C -0.105361 30 C 0.049543 31 C 0.248165 32 H 0.137437 33 H 0.183829 34 H 0.160722 35 H 0.163640 36 H 0.129857 37 H 0.133053 38 H 0.358776 39 H 0.159555 40 H 0.170458 41 H 0.157884 42 H 0.183516 43 H 0.185905 44 H 0.165460 45 H 0.138635 46 H 0.169270 47 H 0.161986 48 H 0.163140 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278468 2 F -0.307362 3 F -0.299741 4 O -0.232571 5 N -0.298312 6 N -0.451208 7 N -0.323744 8 N -0.495760 9 N -0.489391 10 C 0.235554 11 C 0.010581 12 C 0.258976 13 C 0.001569 14 C 0.080127 15 C 0.040369 16 C 0.313682 17 C 0.014630 18 C 0.242666 19 C -0.048730 20 C -0.015560 21 C 0.455111 22 C -0.195084 23 C 0.354487 24 C 0.064980 25 C 0.383148 26 C -0.010505 27 C 0.026840 28 C 0.051291 29 C 0.057779 30 C 0.049543 31 C 0.248165 Electronic spatial extent (au): = 17331.6504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2995 Y= -2.6803 Z= 4.1061 Tot= 6.5215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.4055 YY= -190.0648 ZZ= -167.8585 XY= -2.2794 XZ= 24.3137 YZ= -5.9333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2959 YY= 11.0448 ZZ= 33.2511 XY= -2.2794 XZ= 24.3137 YZ= -5.9333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -527.6005 YYY= 21.8851 ZZZ= -45.6327 XYY= 9.9837 XXY= -119.8433 XXZ= 198.2519 XZZ= -27.9760 YZZ= 15.2298 YYZ= -38.2192 XYZ= 21.7059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25071.9341 YYYY= -2687.3612 ZZZZ= -2000.8912 XXXY= -322.0642 XXXZ= 1558.9356 YYYX= 452.5458 YYYZ= 34.7915 ZZZX= 69.2450 ZZZY= 122.7673 XXYY= -3822.8312 XXZZ= -3430.7225 YYZZ= -793.8376 XXYZ= 26.4915 YYXZ= 63.4498 ZZXY= 22.5289 N-N= 3.109596025624D+03 E-N=-1.041931468657D+04 KE= 1.782456419774D+03 I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 15 15:13:04 2023. Job cpu time: 2 days 2 hours 40 minutes 53.1 seconds. Elapsed time: 0 days 12 hours 41 minutes 12.3 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1